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["Supplementary Table S1 contains a list of annotated metabolites. Chemical formulae and putative identities of metabolites are listed where such assignments were possible. Peak areas of characteristic ions from a profile LC-MS1 run are also listed for each strain (sum of peak areas from positive and negative polarity mode are shown if characteristic peaks from both polarities are available). Peak areas were not normalized as quantitative comparisons among strains were not performed. Results from Agilent MassHunter Formula Generator are also listed including scores for Mass Match, relative abundance of isotopic peaks match (Abund Match), and spacing between isotopic peaks match (Spacing Match). This table is provided as a part of Supplementary Information accompanying manuscript titled “Functional genomics of novel secondary metabolites from diverse cyanobacteria using untargeted metabolomics” by Richard Baran, Natalia N. Ivanova, Nick Jose, Ferran Garcia-Pichel, Nikos C. Kyrpides, Muriel Gugger, and Trent R. Northen."]

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["Metabolite number","Normalized mean RT","Characteristic ions (m/z values also in columns AB & AM)",{"$nulls":5},"Formula","Putative ID","Note","MS/MS note","Metlin ID","Peak Areas",{"$nulls":9},"Agilent MassHunter formula generation results"]
[null,null,"Positive mode",null,null,"Negative mode",{"$nulls":7},7002,7327,7407,7507,7107,6301,7418,6712,9802,7376,"Positive mode",{"$nulls":10},"Negative mode"]
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[68,{"v":12.79362095147,"d":"12.79"},{"v":644.38554870437,"d":"644.3855"},{"$nulls":7},"contains at least 2 hexoses","repeating neutral losses of 162 ",null,null,{"v":16627.9409332275,"d":"16628"},null,{"v":155381.092330933,"d":"155381"},{"v":114580.06854248,"d":"114580"},{"v":146166.615036011,"d":"146167"},null,{"v":19325665.7216797,"d":"19325666"}]
[69,{"v":12.854661868928,"d":"12.85"},704.5244,{"$nulls":10},{"v":8316735.39355469,"d":"8316735"}]
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[94,{"v":15.122857831112,"d":"15.12"},{"$nulls":6},"C4 H5 N3 O","Cytosine",{"$nulls":3},{"v":73763.3521270752,"d":"73763"},{"v":48766.1464614868,"d":"48766"},{"v":43866.439781189,"d":"43866"},{"v":126098.591194153,"d":"126099"},{"v":78814.5724334717,"d":"78815"},{"v":101588.64138031,"d":"101589"},{"v":561925.344490051,"d":"561925"},{"v":289318.11505127,"d":"289318"},{"v":403830.287254334,"d":"403830"},null,"True","C4 H5 N3 O","C4 H6 N3 O",99.2,null,112.0505,-2.94,98.47,99.96,99.76,4,"True","C4 H5 N3 O","C4 H4 N3 O",46.54,null,{"v":110.036,"d":"110.0360"},3.57,97.73,0,0,4]
[95,{"v":15.1578252673395,"d":"15.16"},{"v":446.193565059011,"d":"446.1936"},null,null,{"v":444.174520868491,"d":"444.1745"},{"$nulls":10},{"v":2017380.79595947,"d":"2017381"}]
[96,{"v":15.2342699645046,"d":"15.23"},{"$nulls":6},"C9 H18 O7",null,"has NH4,Na, acetate adducts, could contain a sugar",{"$nulls":3},{"v":207337.952484131,"d":"207338"},{"$nulls":3},{"v":79998.6287536621,"d":"79999"},{"$nulls":4},"True","C9 H18 O7","C9 H19 O7",97.44,null,239.1125,-0.75,99.71,99.3,90.66,1,"True","C9 H18 O7","C9 H17 O7",99.01,null,{"v":237.098,"d":"237.0980"},1.78,98.38,99.53,99.65,1]
[97,{"v":15.3172365264371,"d":"15.32"},{"v":860.476253944197,"d":"860.4763"},null,null,{"v":901.461611599431,"d":"901.4616"},{"$nulls":11},{"v":420553.331954956,"d":"420553"}]
[98,{"v":15.3744224026317,"d":"15.37"},{"v":858.476388871046,"d":"858.4764"},null,null,{"v":899.453478049853,"d":"899.4535"},{"$nulls":4},"contains at least 3 hexoses","repeating neutral losses of 162 ",{"$nulls":5},{"v":1299352.96295166,"d":"1299353"}]
[99,{"v":15.4170604016372,"d":"15.42"},{"v":834.467749518818,"d":"834.4677"},null,null,{"v":875.44957306965,"d":"875.4496"},{"$nulls":4},"contains at least 3 hexoses","repeating neutral losses of 162 ",{"$nulls":5},{"v":2190077.17704773,"d":"2190077"}]
[100,{"v":15.4456631418528,"d":"15.45"},{"v":856.473082215941,"d":"856.4731"},null,"[M+NH4+]+",{"v":897.442446408302,"d":"897.4424"},{"$nulls":4},"contains at least 3 hexoses","repeating neutral losses of 162 ",{"$nulls":5},{"v":1580774.94452667,"d":"1580775"}]
[101,{"v":15.4871483235586,"d":"15.49"},{"v":462.186117629675,"d":"462.1861"},null,null,{"v":154.036277556484,"d":"154.0363"},{"$nulls":10},{"v":345703.936203003,"d":"345704"}]
[102,{"v":15.5028784582037,"d":"15.50"},{"v":832.458579451125,"d":"832.4586"},null,"[M+NH4+]+",{"v":873.435346259016,"d":"873.4353"},{"$nulls":4},"contains at least 3 hexoses","repeating neutral losses of 162 ",{"$nulls":5},{"v":3379397.0409317,"d":"3379397"}]
[103,{"v":15.5990825848514,"d":"15.60"},{"$nulls":6},"C4 H8 O3","Hydroxybutanoate",{"$nulls":5},{"v":5579.49337768555,"d":"5579"},{"$nulls":5},{"v":21306.0269622803,"d":"21306"},{"$nulls":12},"True","C4 H8 O3","C4 H7 O3",87.69,null,103.0401,1.38,99.69,99.19,49.91,1]
[104,{"v":15.6134624804169,"d":"15.61"},288.1724,{"$nulls":7},"two peaks in 6301",{"$nulls":4},{"v":35501.9708099365,"d":"35502"},{"v":124502.694824219,"d":"124503"},{"v":111555.495750427,"d":"111555"},{"v":126152.621070862,"d":"126153"},null,{"v":72162.7212142944,"d":"72163"}]
[105,{"v":15.621640293512,"d":"15.62"},{"v":577.408429691319,"d":"577.4084"},null,null,{"v":360.312514292056,"d":"360.3125"},{"$nulls":4},"302 fragment seems to be sphinganine",{"$nulls":11},{"v":6237719.30847168,"d":"6237719"}]
[106,{"v":15.6973326949805,"d":"15.70"},{"$nulls":6},"C10 H13 N O2",{"$nulls":4},{"v":367647.000434875,"d":"367647"},{"v":104823.010047913,"d":"104823"},{"$nulls":6},{"v":34719.5442886353,"d":"34720"},null,"True","C10 H13 N O2","C10 H14 N O2",98.01,null,180.1019,3.38,96.04,99.7,99.93,5,"True","C10 H13 N O2","C10 H12 N O2",46.37,null,178.0874,2.73,97.37,0,0,5]
[107,{"v":15.9155803182694,"d":"15.92"},{"$nulls":6},"C3 H4 O3","Pyruvate",{"$nulls":11},{"v":7963.82284545898,"d":"7964"},{"$nulls":12},"True","C3 H4 O3","C3 H3 O3",84.68,null,87.0088,-0.87,99.91,94.17,42.83,2]
[108,{"v":16.108816084526,"d":"16.11"},408.1726,{"$nulls":7},"has a 133 fragment, C3H8N4O2",{"$nulls":11},{"v":1078520.79516602,"d":"1078521"}]
[109,{"v":16.1892677742896,"d":"16.19"},{"$nulls":6},"C10 H13 N5 O4","Deoxyguanosine",{"$nulls":3},{"v":150519.648162842,"d":"150520"},{"v":8459.69622039795,"d":"8460"},{"v":5993.31616210938,"d":"5993"},{"v":9005.42086029053,"d":"9005"},{"$nulls":6},"True","C10 H13 N5 O4","C10 H14 N5 O4",94.09,null,{"v":268.104,"d":"268.1040"},1.41,98.85,98.46,79.34,7]
[110,{"v":16.3877948093282,"d":"16.39"},{"$nulls":6},"C10 H21 N O5",{"$nulls":10},{"v":1194765.57720184,"d":"1194766"},{"$nulls":3},"True","C10 H21 N O5","C10 H22 N O5",98.97,null,236.1492,-0.07,100,99.39,96.44,1,"True","C10 H21 N O5","C10 H20 N O5",99.66,null,234.1347,-1.12,99.37,99.91,99.94,1]
[111,{"v":16.4128427998595,"d":"16.41"},{"v":100.111789308423,"d":"100.1118"},{"$nulls":7},"could be a fragment of #139",null,null,{"v":153832.13923645,"d":"153832"},{"v":53093.4429016113,"d":"53093"}]
[112,{"v":16.4462931964012,"d":"16.45"},{"v":872.485788273685,"d":"872.4858"},null,null,{"v":913.462394564766,"d":"913.4624"},{"$nulls":10},{"v":722083.523117065,"d":"722084"}]
[113,{"v":16.4468324679099,"d":"16.45"},{"v":251.071011716882,"d":"251.0710"},null,null,{"v":249.054754260034,"d":"249.0548"},null,null,"C8 H14 N2 O5 S",null,"not yGluCys, different MS/MS",null,3379,{"$nulls":8},{"v":797712.129821777,"d":"797712"},null,"True","C8 H14 N2 O5 S","C8 H15 N2 O5 S",98.3,null,251.0696,-1.74,98.38,98.26,98.18,3,"True","C8 H14 N2 O5 S","C8 H13 N2 O5 S",96.99,null,249.0551,-2.5,96.66,95.51,99.4,3]
[114,{"v":16.5213820948947,"d":"16.52"},430.1943,null,null,428.1791,{"$nulls":10},{"v":2020859.45565033,"d":"2020859"}]
[115,{"v":16.6358829554142,"d":"16.64"},{"v":478.339300099878,"d":"478.3393"},null,null,{"v":476.327148896482,"d":"476.3271"},null,null,"C24 H47 N O8","dihydrosphingosine + C6H8O6",{"$nulls":3},{"v":2120755.57071686,"d":"2120756"},{"v":36869.3393249512,"d":"36869"},{"$nulls":5},{"v":43771.8443374634,"d":"43772"}]
[116,{"v":16.9333073979357,"d":"16.93"},{"$nulls":6},"C9 H13 N3 O5","Cytidine","check MH in other file than 6301 for formula",null,null,{"v":219532.332199097,"d":"219532"},{"v":40978.7322998047,"d":"40979"},null,null,{"v":39993.047744751,"d":"39993"},{"v":62692.0745239258,"d":"62692"},{"v":102797.084243774,"d":"102797"},null,{"v":10316.4948883057,"d":"10316"},null,"True","C9 H13 N3 O5","C9 H14 N3 O5",93.69,null,244.0928,-0.62,99.8,94.5,80.48,5,"True","C9 H13 N3 O5","C9 H12 N3 O5",47.3,null,242.0782,-1.1400000000000001,99.32,0,0,5]
[117,{"v":16.9582088271935,"d":"16.96"},{"v":166.08551118904,"d":"166.0855"},null,null,{"v":164.073384781143,"d":"164.0734"},null,null,"C9 H11 N O2","Phenylalanine",{"$nulls":3},{"v":12982515.0690613,"d":"12982515"},{"v":29308.7167282104,"d":"29309"},{"v":55525.5285339355,"d":"55526"},{"v":225041.031196594,"d":"225041"},{"v":311884.19367218,"d":"311884"},{"v":17734.6414718628,"d":"17735"},{"v":225480.097473145,"d":"225480"},{"v":20845.9135971069,"d":"20846"},{"v":157472.865470886,"d":"157473"}]
[118,{"v":16.996555257645902,"d":"17.00"},454.2318,null,null,452.2157,{"$nulls":4},"two peaks",{"$nulls":7},{"v":296971.364059448,"d":"296971"}]
[119,{"v":17.2460816191084,"d":"17.25"},{"$nulls":6},"C3 H6 O3","Lactate","two peaks",{"$nulls":4},{"v":1399012.88417053,"d":"1399013"},{"v":194570.897064209,"d":"194571"},null,{"v":95271.8646392822,"d":"95272"},{"v":486182.119476318,"d":"486182"},{"v":119458.349121094,"d":"119458"},{"v":111325.046920776,"d":"111325"},{"$nulls":12},"True","C3 H6 O3","C3 H5 O3",98.85,null,89.0244,-4.13,97.81,99.66,99.95,1]
[120,{"v":17.287484413101,"d":"17.29"},{"v":1249.68900978207,"d":"1249.6890"},{"$nulls":16},{"v":48740.7314605713,"d":"48741"}]
[121,{"v":17.2965380063514,"d":"17.30"},836.5394,null,null,834.5189,{"$nulls":4},"check MS/MS!",{"$nulls":11},{"v":2004110.08636475,"d":"2004110"}]
[122,{"v":17.3739079344401,"d":"17.37"},{"v":1181.65908571577,"d":"1181.6591"},{"$nulls":19},{"v":254424.177978516,"d":"254424"}]
[123,{"v":17.3900593142202,"d":"17.39"},{"v":152.056440622513,"d":"152.0564"},null,null,{"v":150.041726455332,"d":"150.0417"},null,null,"C5 H5 N5 O","Guanine",{"$nulls":11},{"v":442590.073356628,"d":"442590"},null,"True","C5 H5 N5 O","C5 H6 N5 O",86.2,null,152.0567,-3.65,96.33,99.67,49.78,6,"True","C5 H5 N5 O","C5 H4 N5 O",81.96,null,150.0421,1.67,99.21,99.67,26.22,6]
[124,{"v":17.4260060517823,"d":"17.43"},{"v":1128.98785265836,"d":"1128.9879"},null,null,{"v":1151.27949401806,"d":"1151.2795"},{"$nulls":13},{"v":148929.071235657,"d":"148929"}]
[125,{"v":17.5155133002413,"d":"17.52"},{"v":132.103262516188,"d":"132.1033"},null,null,{"v":130.087389888422,"d":"130.0874"},null,null,"C6 H13 N O2","Leucine",{"$nulls":3},{"v":1454187.4694519,"d":"1454187"},{"v":26755.4382095337,"d":"26755"},{"v":84966.32421875,"d":"84966"},{"v":195151.63671875,"d":"195152"},{"v":1017678.19151306,"d":"1017678"},{"v":40088.8210449219,"d":"40089"},{"v":696259.41784668,"d":"696259"},{"v":32008.3145675659,"d":"32008"},{"v":292918.74912262,"d":"292919"},{"v":75775.9165344238,"d":"75776"}]
[126,{"v":17.6845628044458,"d":"17.68"},{"$nulls":6},"C11 H12 N2 O2","Tryptophan",{"$nulls":3},{"v":428260.379760742,"d":"428260"},{"v":12590.6881866455,"d":"12591"},{"v":14692.8358840942,"d":"14693"},{"v":10966.4929046631,"d":"10966"},{"v":97988.0712585449,"d":"97988"},null,{"v":106226.32409668,"d":"106226"},null,{"v":57457.0778045654,"d":"57457"},{"v":41600.0700531006,"d":"41600"},"True","C11 H12 N2 O2","C11 H13 N2 O2",95.48,null,205.0972,4.76,90.91,99.52,99.76,7,"True","C11 H12 N2 O2","C11 H11 N2 O2",91.42,null,203.0826,2.12,98.11,83.18,87.9,7]
[127,{"v":17.724184832312,"d":"17.72"},{"v":1597.1825796743,"d":"1597.1826"},{"$nulls":16},{"v":36709.8648834229,"d":"36710"}]
[128,{"v":17.7249366905124,"d":"17.72"},1088.9344,3,null,1086.9307,3,{"$nulls":3},"MSMS 30V",{"$nulls":7},{"v":81269.6865310669,"d":"81270"}]
[129,{"v":17.7953886118931,"d":"17.80"},{"v":253.086800274165,"d":"253.0868"},null,null,{"v":251.072671376257,"d":"251.0727"},null,null,"C8 H16 N2 O5 S",{"$nulls":12},{"v":3877758.8777771,"d":"3877759"},null,"True","C8 H16 N2 O5 S","C8 H17 N2 O5 S",98.05,null,253.0853,-2.04,97.77,97.58,99.16,2,"True","C8 H16 N2 O5 S","C8 H15 N2 O5 S",94.44,null,251.0707,-3.26,94.36,90.85,98.9,2]
[130,{"v":17.9970490403447,"d":"18.00"},{"$nulls":6},"C6 H13 N O2","Isoleucine",{"$nulls":3},{"v":1790863.94177246,"d":"1790864"},{"v":10653.0638809204,"d":"10653"},{"v":18743.3468475342,"d":"18743"},{"v":94131.3091430664,"d":"94131"},{"v":325382.632369995,"d":"325383"},{"v":13162.166053772,"d":"13162"},{"v":243774.767669678,"d":"243775"},{"v":20685.9865722656,"d":"20686"},{"v":103986.238937378,"d":"103986"},{"v":42342.5102157593,"d":"42343"},"True","C6 H13 N O2","C6 H14 N O2",99.2,null,132.1019,-2.46,98.63,99.5,99.98,1,"True","C6 H13 N O2","C6 H12 N O2",99.59,null,130.0874,1.12,99.71,99.91,98.98,1]
[131,{"v":18.0416206681252,"d":"18.04"},414.1641,null,null,412.1495,null,null,"C16 H23 N5 O8","pterin-related",null,"biopterin fragments",247,{"$nulls":3},{"v":33996.6666564941,"d":"33997"},{"v":320795.277778625,"d":"320795"},{"$nulls":5},"True","C16 H23 N5 O8","C16 H24 N5 O8",89.51,null,414.1619,-5,79.56,99.23,97.74,8,"False","C16 H23 N5 O8","C16 H22 N5 O8",82.59,null,412.1474,-6.22,70.05,91.72,96.73,8]
[132,{"v":18.0657808808806,"d":"18.07"},{"v":1457.77753139045,"d":"1457.7775"},null,null,{"v":1480.06078226317,"d":"1480.0608"},{"$nulls":16},{"v":175923.848678589,"d":"175924"}]
[133,{"v":18.3900465349808,"d":"18.39"},{"v":1398.12594038849,"d":"1398.1259"},{"$nulls":19},{"v":23636.9081039429,"d":"23637"}]
[134,{"v":18.5490761611389,"d":"18.55"},{"v":276.109465481119,"d":"276.1095"},null,null,{"v":274.096116761261,"d":"274.0961"},null,null,"C11 H17 N O7","Anhydro MurNAc",{"$nulls":3},{"v":415815.909042358,"d":"415816"},{"v":3059397.46844482,"d":"3059397"},{"v":1871779.393013,"d":"1871779"},{"v":136388.483100891,"d":"136388"},{"v":1116168.27222443,"d":"1116168"},null,{"v":1059325.82326508,"d":"1059326"},{"v":713656.682060242,"d":"713657"},{"v":131727.518066406,"d":"131728"},{"v":194536961.328125,"d":"194536961"},"True","C11 H17 N O7","C11 H18 N O7",97.97,null,276.1078,-2.55,96.18,99.94,99.18,4,"True","C11 H17 N O7","C11 H16 N O7",94.17,null,274.0932,-4.4,88.95,99.35,98.41,4]
[135,{"v":18.5852900423287,"d":"18.59"},{"v":132.100829910781,"d":"132.1008"},null,null,{"v":130.889858903094,"d":"130.8899"},null,null,"C6 H13 N O2","Alanine betaine","not (iso/)leucine, no (-) signal, could be a betaine","58,59 betaine fragments",{"$nulls":7},{"v":1293972.70095825,"d":"1293973"},{"$nulls":3},"True","C6 H13 N O2","C6 H14 N O2",98.71,null,132.1019,2.97,98,98.96,99.83,1]
[136,{"v":18.6105796096729,"d":"18.61"},{"$nulls":6},"C6 H11 N O4",null,"two peaks, check bounds",{"$nulls":7},{"v":123171.912590027,"d":"123172"},{"$nulls":4},"True","C6 H11 N O4","C6 H12 N O4",96.01,null,162.0761,-4.87,92.97,99.48,97.94,2,"True","C6 H11 N O4","C6 H10 N O4",38.27,null,160.0615,8.41,80.37,0,0,2]
[137,{"v":18.7486749574152,"d":"18.75"},{"v":150.058572948708,"d":"150.0586"},{"$nulls":5},"C5 H11 N O2 S","Methionine",{"$nulls":3},{"v":62536.7844619751,"d":"62537"},{"v":7082.88684082031,"d":"7083"},{"v":6359.78466796875,"d":"6360"},{"v":19090.302482605,"d":"19090"},{"v":36974.2850570679,"d":"36974"},null,{"v":14748.6655883789,"d":"14749"},null,{"v":14225.7861328125,"d":"14226"},{"v":4360.7303314209,"d":"4361"}]
[138,{"v":18.7707645456354,"d":"18.77"},{"v":202.179100207345,"d":"202.1791"},null,null,{"v":984.916163541964,"d":"984.9162"},null,null,"C11 H23 N O2",null,"No (-) signal, could be a betaine; omnipresent, background?",null,null,{"v":364456.981842041,"d":"364457"},{"v":455020.61831665,"d":"455021"},{"v":496729.001144409,"d":"496729"},{"v":532086.041351318,"d":"532086"},{"v":346595.496704102,"d":"346595"},{"v":412867.922546387,"d":"412868"},{"v":209714.992576599,"d":"209715"},{"v":360009.628265381,"d":"360010"},{"v":1380060.77580261,"d":"1380061"},{"v":1431464.14276123,"d":"1431464"},"True","C11 H23 N O2","C11 H24 N O2",99.33,null,202.1802,-0.63,99.83,99.81,97.73,1]
[139,{"v":18.8306389171416,"d":"18.83"},602.2654,null,null,600.2535,{"$nulls":4},"has NH4,Na,acetate adducts",{"$nulls":7},{"v":109101.823654175,"d":"109102"}]
[140,{"v":18.844,"d":"18.84"},{"v":432.170808332625,"d":"432.1708"},null,null,{"v":430.157594638168,"d":"430.1576"},{"$nulls":8},{"v":282597.148025513,"d":"282597"}]
[141,{"v":18.8636876545619,"d":"18.86"},292.1362,{"$nulls":5},"C11 H21 N3 O4 S","putative betaine","no (-) signal, could be a betaine, could be related to histidine betaine, w methoxy groups and 2 extra H?","C3H9N fragment (m/z 60), neutral losses CH4O, C2H8O2, C3H9N",null,null,{"v":167230.873565674,"d":"167231"},null,{"v":16955.8488616943,"d":"16956"},{"v":137965.275909424,"d":"137965"},{"$nulls":5},"True","C11 H21 N3 O4 S","C11 H22 N3 O4 S",73.63,null,292.1326,-11.17,44.92,99.97,99.44,3]
[142,{"v":18.9180352746197,"d":"18.92"},370.1355,null,null,368.1225,{"$nulls":9},{"v":452607.482681274,"d":"452607"},{"$nulls":3},{"v":1097815.62272644,"d":"1097816"},{"v":56477.6805953979,"d":"56478"}]
[143,{"v":18.9934098773742,"d":"18.99"},276.1021,{"$nulls":5},"C10 H17 N3 O4 S","putative betaine","no signal in neg mode, could be a betaine, could be related to histidine betaine +methoxy +hydroxy groups?","C3H9N fragments 58,60, neutral losses C3H9N, CO2, CH4O, C2H4O3",null,{"v":377330.648498535,"d":"377331"},{"v":3022006.71284485,"d":"3022007"},{"v":1817136.22702026,"d":"1817136"},{"v":445111.917678833,"d":"445112"},{"v":1073033.59146118,"d":"1073034"},{"v":188130.635742188,"d":"188131"},{"v":1001699.71867371,"d":"1001700"},{"$nulls":3},"True","C10 H17 N3 O4 S","C10 H18 N3 O4 S",90.73,null,276.1013,-5.31,84.4,96.33,96.68,4]
[144,{"v":19.162277372434,"d":"19.16"},{"v":272.132637427446,"d":"272.1326"},null,null,{"v":253.093439559478,"d":"253.0934"},null,null,"C9 H18 O8","Hexosylglycerol",{"$nulls":3},{"v":10535856.4073181,"d":"10535856"},{"v":210996.051551819,"d":"210996"},{"v":506816.670120239,"d":"506817"},{"v":290367.141311645,"d":"290367"},{"v":1851589.6995697,"d":"1851590"},{"v":109789.891281128,"d":"109790"},{"v":19273.8368148804,"d":"19274"},{"v":10313280.0068665,"d":"10313280"},{"v":76292.8140258789,"d":"76293"},{"v":9001765.67806244,"d":"9001766"}]
[145,{"v":19.2574167024901,"d":"19.26"},661.3056,null,null,659.2864,{"$nulls":12},{"v":86415.886428833,"d":"86416"}]
[146,{"v":19.2629444147567,"d":"19.26"},{"v":378.260699065742,"d":"378.2607"},{"$nulls":16},{"v":605780.782226563,"d":"605781"}]
[147,{"v":19.2629444147567,"d":"19.26"},{"v":261.180530713869,"d":"261.1805"},{"$nulls":16},{"v":3173082.89746094,"d":"3173083"}]
[148,{"v":19.2740917620032,"d":"19.27"},{"v":372.152584382919,"d":"372.1526"},null,null,{"v":370.138459045912,"d":"370.1385"},{"$nulls":3},"pterin-related","formula could be C14 H27 N5 O7","dihydrobiopterin fragments",5106,null,null,{"v":901275.686691284,"d":"901276"},{"$nulls":3},{"v":24083.3000488281,"d":"24083"},{"v":135141.920761108,"d":"135142"}]
[149,{"v":19.2849581321541,"d":"19.28"},{"v":277.108,"d":"277.1080"},null,null,275.0934,null,null,"C10 H16 N2 O7","GluGlu",{"$nulls":4},{"v":455107.9246521,"d":"455108"},{"$nulls":3},{"v":150746.681274414,"d":"150747"},{"v":125050.352630615,"d":"125050"},{"v":128937.753295898,"d":"128938"},null,null,"True","C10 H16 N2 O7","C10 H17 N2 O7",95.96,null,{"v":277.103,"d":"277.1030"},-3.15,94.18,99.78,94.92,4,"False","C10 H16 N2 O7","C10 H15 N2 O7",84.61,null,275.0885,2.74,95.54,88.67,57.87,4]
[150,{"v":19.3265351912644,"d":"19.33"},{"$nulls":6},"C6 H11 N O4",null,"two peaks, check bounds",{"$nulls":7},{"v":63066.0448303223,"d":"63066"},{"$nulls":4},"True","C6 H11 N O4","C6 H12 N O4",71.87,null,162.0761,1.62,99.2,37.56,58.4,2,"True","C6 H11 N O4","C6 H10 N O4",45.18,null,160.0615,4.13,94.87,0,0,2]
[151,{"v":19.4295735865559,"d":"19.43"},{"v":144.101552310601,"d":"144.1016"},{"$nulls":5},"C7 H13 N O2","putative betaine","Weak (-) signals, could be a betaine, double check for second cyano","58 betaine fragment",null,null,{"v":65484.8389282227,"d":"65485"},{"$nulls":4},{"v":23739918.566452,"d":"23739919"},{"$nulls":3},"True","C7 H13 N O2","C7 H14 N O2",99.73,null,144.1019,0.03,100,99.99,98.9,2]
[152,{"v":19.4344465321554,"d":"19.43"},{"$nulls":6},"C14 H18 N2 O5","yGluPhe","two peaks, check bounds, second peak diff mass – Glu adduct",null,null,{"v":596929.490646362,"d":"596929"},{"v":442613.320457459,"d":"442613"},{"v":105421.237495422,"d":"105421"},null,{"v":110671.200508118,"d":"110671"},{"v":361366.974746704,"d":"361367"},{"v":6332.01866149902,"d":"6332"},{"v":96781.5366897583,"d":"96782"},{"v":621774.105049133,"d":"621774"},{"v":17896.0191726685,"d":"17896"},"True","C14 H18 N2 O5","C14 H19 N2 O5",92.99,null,295.1288,-4.58,87.3,97.11,99.4,7,"True","C14 H18 N2 O5","C14 H17 N2 O5",97.51,null,293.1143,-2.7,95.37,99.38,99.52,7]
[153,{"v":19.6393691231008,"d":"19.64"},{"$nulls":6},"C5 H7 N O3","Oxoproline",{"$nulls":4},{"v":837880.004013062,"d":"837880"},{"$nulls":6},{"v":115342.226951599,"d":"115342"},null,"True","C5 H7 N O3","C5 H8 N O3",91.66,null,130.0499,-9.11,83.06,99.53,99.4,3,"True","C5 H7 N O3","C5 H6 N O3",98.3,null,128.0353,-2.73,98.34,96.98,99.84,3]
[154,{"v":19.7055295595064,"d":"19.71"},694.3456,null,null,692.3258,{"$nulls":4},"has NH4,Na adducts",{"$nulls":7},{"v":296648.860458374,"d":"296649"}]
[155,{"v":19.708172264799,"d":"19.71"},{"v":261.147737556877,"d":"261.1477"},null,null,{"v":259.130409902951,"d":"259.1304"},null,null,"C11 H20 N2 O5","yGluLeu/yGluIle",{"$nulls":3},{"v":189416.347412109,"d":"189416"},{"v":1404043.61616516,"d":"1404044"},{"v":559442.114463806,"d":"559442"},null,{"v":2263797.0487442,"d":"2263797"},{"v":1306176.31488037,"d":"1306176"},null,{"v":525323.355133057,"d":"525323"},{"v":8227715.76142883,"d":"8227716"},{"v":231714.843200684,"d":"231715"},"True","C11 H20 N2 O5","C11 H21 N2 O5",84.89,null,261.1445,-7.76,71.21,99.91,94.21,3]
[156,{"v":19.7574309677778,"d":"19.76"},{"$nulls":6},"C5 H9 O7 P",null,"pentose phosphate – H2O",{"$nulls":7},{"v":165770.300880432,"d":"165770"},null,{"v":16871.3389663696,"d":"16871"},null,null,"True","C5 H9 O7 P","C5 H10 O7 P",91.78,null,213.0159,-2.51,97.26,97.12,74.42,2,"True","C5 H9 O7 P","C5 H8 O7 P",98.05,null,211.0013,2.44,97.39,97.78,99.68,2]
[157,{"v":19.8057396825949,"d":"19.81"},{"v":418.194022964935,"d":"418.1940"},null,null,{"v":416.179956453349,"d":"416.1800"},{"$nulls":8},{"v":2831629.44697571,"d":"2831629"},null,null,{"v":15228.5765991211,"d":"15229"},{"$nulls":3},{"v":63622.4713134766,"d":"63622"}]
[158,{"v":19.8976188956773,"d":"19.90"},{"v":657.234635693467,"d":"657.2346"},null,null,{"v":655.219304354674,"d":"655.2193"},null,null,"C25 H40 N2 O18","Hexos(amine) trisaccharide",{"$nulls":3},{"v":16629486.2292633,"d":"16629486"},null,{"v":6904.62853240967,"d":"6905"},{"v":9435.68202972412,"d":"9436"},{"$nulls":5},{"v":293135.492462158,"d":"293135"}]
[159,{"v":19.9382922624614,"d":"19.94"},{"v":698.230481025168,"d":"698.2305"},null,null,{"v":696.213083669701,"d":"696.2131"},{"$nulls":16},{"v":260606.007141113,"d":"260606"}]
[160,{"v":19.969824122802102,"d":"19.97"},{"$nulls":6},"C8 H13 N O6",null,null,"not succinylhomoserine (MassBank ID: PR100299)",{"$nulls":4},{"v":128844.581314087,"d":"128845"},null,{"v":12194.7353363037,"d":"12195"},{"$nulls":3},{"v":262426.187820435,"d":"262426"},"True","C8 H13 N O6","C8 H14 N O6",97.44,null,220.0816,-2.97,96.04,98.62,98.82,3,"True","C8 H13 N O6","C8 H12 N O6",98.72,null,{"v":218.067,"d":"218.0670"},0.55,99.86,99.82,95.13,3]
[161,{"v":20.0080412331782,"d":"20.01"},{"v":118.087334132607,"d":"118.0873"},null,null,{"v":176.092415245908,"d":"176.0924"},null,null,"C5 H11 N O2","Glycine betaine",{"$nulls":9},{"v":186785889.626923,"d":"186785890"}]
[162,{"v":20.0352921849317,"d":"20.04"},{"$nulls":6},"C10 H18 N2 O5 S","yGluMet",{"$nulls":3},{"v":150777.825881958,"d":"150778"},{"v":400298.294952393,"d":"400298"},{"v":281804.120132446,"d":"281804"},null,{"v":89359.5739364624,"d":"89360"},{"v":84110.4362182617,"d":"84110"},null,{"v":103085.077056885,"d":"103085"},{"v":976797.4633255,"d":"976797"},{"v":88128.5349884033,"d":"88129"},"True","C10 H18 N2 O5 S","C10 H19 N2 O5 S",93.45,null,279.1009,-4.73,87.25,98.7,99.55,3,"True","C10 H18 N2 O5 S","C10 H17 N2 O5 S",94.58,null,277.0864,-3.42,93.07,93.78,98.56,3]
[163,{"v":20.0665,"d":"20.07"},{"v":416.173842419035,"d":"416.1738"},null,null,{"v":682.238974505269,"d":"682.2390"},{"$nulls":8},{"v":1045467.2624054,"d":"1045467"}]
[164,{"v":20.0963675147776,"d":"20.10"},{"$nulls":6},"C6 H15 O8 P","Phosphatidyl glycerol",{"$nulls":5},{"v":13139.4831085205,"d":"13139"},{"v":39032.8674468994,"d":"39033"},{"v":144806.01739502,"d":"144806"},{"v":299732.309654236,"d":"299732"},null,{"v":54584.261932373,"d":"54584"},{"v":7493.40823364258,"d":"7493"},{"v":564756.836921692,"d":"564757"},"True","C6 H15 O8 P","C6 H16 O8 P",97.78,null,247.0577,1.42,98.94,99.88,92.94,0,"True","C6 H15 O8 P","C6 H14 O8 P",99.43,null,245.0432,-1.02,99.44,98.99,99.94,0]
[165,{"v":20.1101806630207,"d":"20.11"},402.1632,null,null,400.1466,{"$nulls":3},"pterin-related",null,"dihydrobiopterin fragments",5106,{"v":43781.5041656494,"d":"43782"},{"v":388243.866500854,"d":"388244"},{"v":368799.171051025,"d":"368799"},{"v":15078.4410705566,"d":"15078"},null,{"v":1355144.79193115,"d":"1355145"},null,{"v":92969.8358917236,"d":"92970"},{"v":237398.098686218,"d":"237398"},{"v":127866.66583252,"d":"127867"}]
[166,{"v":20.1383462858635,"d":"20.14"},448.1692,null,"[M+NH4+]+",429.1271,null,null,"C15 H26 O14",{"$nulls":5},{"v":1961272.75984192,"d":"1961273"},null,{"v":207.100616455078,"d":"207"},{"$nulls":3},{"v":43824.5657119751,"d":"43825"},null,{"v":10558.7370147705,"d":"10559"},"True","C15 H29 N O14","C15 H30 N O14",80.26,null,448.1661,-6.96,62.15,97.78,95.47,2]
[167,{"v":20.1393715340488,"d":"20.14"},{"v":386.164369015974,"d":"386.1644"},null,null,{"v":384.151995604008,"d":"384.1520"},{"$nulls":9},{"v":1855322.34541321,"d":"1855322"},{"$nulls":4},{"v":582041.445320129,"d":"582041"},{"v":56359.3606567383,"d":"56359"},{"v":234562.98588562,"d":"234563"}]
[168,{"v":20.2282623116818,"d":"20.23"},{"v":226.079723370038,"d":"226.0797"},null,null,{"v":492.142411655144,"d":"492.1424"},null,null,"C7 H15 N O5 S",null,"MOPS? Could be a betaine.","has betaine fragments 58,59,60",{"$nulls":10},{"v":5040013.28068543,"d":"5040013"},"True","C7 H15 N O5 S","C7 H16 N O5 S",75.15,null,226.0744,-12.03,50.28,99.75,95.37,1]
[169,{"v":20.2740784868947,"d":"20.27"},{"v":286.117613900095,"d":"286.1176"},null,null,{"v":267.073481552545,"d":"267.0735"},null,null,"C9 H16 O9","Hexosylglycerate",{"$nulls":3},{"v":249133.943939209,"d":"249134"},{"v":33317377.3054581,"d":"33317377"},{"v":16434.7674636841,"d":"16435"},{"v":422649.792388916,"d":"422650"},{"$nulls":3},{"v":12933970.5906982,"d":"12933971"},null,{"v":20413788.1694946,"d":"20413788"}]
[170,{"v":20.3048573442525,"d":"20.30"},{"v":649.077427263477,"d":"649.0774"},{"$nulls":12},{"v":21939.2734603882,"d":"21939"}]
[171,{"v":20.3362119990099,"d":"20.34"},400.1474,null,null,398.1332,{"$nulls":3},"pterin-related",null,"biopterin fragments",247,null,{"v":17900.4478912354,"d":"17900"},null,null,{"v":8417.96209716797,"d":"8418"},{"v":428281.630310059,"d":"428282"},null,null,{"v":21962.9674072266,"d":"21963"}]
[172,{"v":20.3708475989388,"d":"20.37"},{"$nulls":6},"C11 H13 N O6",null,"Nicotinate+C5H8O5 ?",{"$nulls":5},{"v":388961.749053955,"d":"388962"},{"$nulls":5},{"v":209927.351745605,"d":"209927"},"True","C11 H13 N O6","C11 H14 N O6",85.8,null,256.0816,-0.15,99.99,99.54,40.94,6]
[173,{"v":20.4232776858494,"d":"20.42"},{"v":336.093996870354,"d":"336.0940"},null,null,{"v":317.056432713902,"d":"317.0564"},null,null,"C9 H18 O10 S",null,"Glucosylglycerol related? Double bond equivalent 0?","glucosylglycerol fragments",null,{"v":2806983.72576904,"d":"2806984"},{"v":328529.257720947,"d":"328529"},{"v":664873.918540955,"d":"664874"},null,{"v":654196.565498352,"d":"654197"},{"v":104796.933349609,"d":"104797"},{"v":27888.2692260742,"d":"27888"},{"v":42778.4058303833,"d":"42778"},{"v":211879.432914734,"d":"211879"},{"v":1406732.16072083,"d":"1406732"},"True","C9 H21 N O10 S","C9 H22 N O10 S",99.21,null,336.0959,0.25,99.95,99.2,97.74,0,"True","C9 H18 O10 S","C9 H17 O10 S",82.55,null,317.0548,-6.83,71.78,86.72,99.06,1]
[174,{"v":20.4868592812299,"d":"20.49"},{"$nulls":6},"C7 H11 N O5","Acetylglutamate",{"$nulls":3},{"v":689062.32723999,"d":"689062"},{"v":56056.1471099854,"d":"56056"},{"v":666177.760757446,"d":"666178"},{"v":79535.8983230591,"d":"79536"},{"v":147163.71220398,"d":"147164"},{"v":289309.295761108,"d":"289309"},{"v":265406.999275207,"d":"265407"},{"v":985915.637130737,"d":"985916"},{"v":103044.946594238,"d":"103045"},{"v":122373.179946899,"d":"122373"},"True","C7 H11 N O5","C7 H12 N O5",79.47,null,{"v":190.071,"d":"190.0710"},-3.13,96.35,67.21,60.45,3,"True","C7 H11 N O5","C7 H10 N O5",96.43,null,188.0564,-3.74,94.78,96.37,99.8,3]
[175,{"v":20.4924675417917,"d":"20.49"},{"v":247.128196672652,"d":"247.1282"},null,null,{"v":245.115081453538,"d":"245.1151"},null,null,"C10 H18 N2 O5","yGluVal",{"$nulls":3},{"v":426868.488945007,"d":"426868"},{"v":731338.292175293,"d":"731338"},{"v":535520.680755615,"d":"535521"},null,{"v":915831.933990479,"d":"915832"},{"v":1803446.140625,"d":"1803446"},{"v":311531.578018188,"d":"311532"},{"v":342920.992752075,"d":"342921"},{"v":4172589.31018829,"d":"4172589"},{"v":193947.416351318,"d":"193947"},"True","C10 H18 N2 O5","C10 H19 N2 O5",90.8,null,247.1288,-5.78,83.78,98.66,95.39,3,"True","C10 H18 N2 O5","C10 H17 N2 O5",91.3,null,245.1143,-4.75,88.68,92.19,95.47,3]
[176,{"v":20.5017425060329,"d":"20.50"},{"$nulls":6},"C14 H18 N2 O6","yGluTyr",{"$nulls":3},{"v":53629.0232086182,"d":"53629"},{"v":5781.48837280273,"d":"5781"},{"v":28221.4244689941,"d":"28221"},null,{"v":15390.6870574951,"d":"15391"},{"v":141803.085029602,"d":"141803"},null,{"v":5874.04754638672,"d":"5874"},{"v":75280.2144470215,"d":"75280"},null,"True","C14 H18 N2 O6","C14 H19 N2 O6",78.19,null,311.1238,-6.96,71.69,95.58,70.3,7,"True","C14 H18 N2 O6","C14 H17 N2 O6",97.14,null,309.1092,-1.9300000000000002,97.46,94.43,99.73,7]
[177,{"v":20.5063465752308,"d":"20.51"},{"v":318.058922724364,"d":"318.0589"},null,null,{"v":316.046706323792,"d":"316.0467"},{"$nulls":7},{"v":563894.534591675,"d":"563895"},{"$nulls":8},{"v":886490.178344727,"d":"886490"}]
[178,{"v":20.5502796230059,"d":"20.55"},277.1397,null,null,275.1243,{"$nulls":7},{"v":122565.275146484,"d":"122565"},{"v":26511.4814147949,"d":"26511"},{"v":41723.654914856,"d":"41724"},null,null,{"v":103497.702819824,"d":"103498"},null,null,{"v":3128.56410217285,"d":"3129"}]
[179,{"v":20.7141541273404,"d":"20.71"},{"$nulls":6},"C10 H14 N5 O7 P","AMP",{"$nulls":3},{"v":83031.148147583,"d":"83031"},null,{"v":306502.939811707,"d":"306503"},{"v":110249.631607056,"d":"110250"},{"v":20820.8664855957,"d":"20821"},{"v":34443.4132003784,"d":"34443"},{"v":147523.54499054,"d":"147524"},{"v":117778.876831055,"d":"117779"},{"v":631154.847442627,"d":"631155"},{"v":43667.5807876587,"d":"43668"},"True","C10 H14 N5 O7 P","C10 H15 N5 O7 P",85.64,null,348.0704,-6.81,69.91,99.98,99.89,7,"True","C10 H14 N5 O7 P","C10 H13 N5 O7 P",86.93,null,346.0558,-5.52,78.9,93.22,95.42,7]
[180,{"v":20.812390457579,"d":"20.81"},402.1624,{"$nulls":10},{"v":41983.595413208,"d":"41984"},{"v":333973.398254395,"d":"333973"},null,{"v":14945.9259719849,"d":"14946"},null,{"v":1154473.15924072,"d":"1154473"},null,null,{"v":185188.030456543,"d":"185188"},{"v":122842.625686646,"d":"122843"}]
[181,{"v":20.8978332674215,"d":"20.90"},{"v":244.031477812411,"d":"244.0315"},null,null,{"v":179.997510597154,"d":"179.9975"},{"$nulls":4},"C6H13NO5S2 ??? has a C6H13NO2S fragment in (+) and C4H7NO5S in (-)",{"$nulls":11},{"v":2725258.70532227,"d":"2725259"}]
[182,{"v":20.9889288272964,"d":"20.99"},{"v":148.059543177379,"d":"148.0595"},null,null,{"v":146.045887657238,"d":"146.0459"},null,null,"C5 H9 N O4","Glutamate",{"$nulls":3},{"v":6504975.31286621,"d":"6504975"},{"v":1204550.30596924,"d":"1204550"},{"v":3352289.7746582,"d":"3352290"},{"v":6751533.55932617,"d":"6751534"},{"v":4518049.52816772,"d":"4518050"},{"v":14123870.738739,"d":"14123871"},{"v":7100567.55895996,"d":"7100568"},{"v":5597026.7820282,"d":"5597027"},null,{"v":11917044.3138428,"d":"11917044"}]
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[220,{"v":24.1294603630454,"d":"24.13"},null,null,"[M+NH4+]+",{"$nulls":3},"C31 H56 O27","4Hex+C7H16O7",null,"repeating neutral losses of 162, smaller fragments like oligohexoses",63206,{"$nulls":8},{"v":915934.39074707,"d":"915934"},null,"True","C31 H59 N O27","C31 H60 N O27",98.15,null,878.3347,-0.29,99.86,97.97,94.96,3,"True","C31 H56 O27","C31 H55 O27",96.37,null,859.2936,0.34,99.82,89.2,98.07,4]
[221,{"v":24.1294603630454,"d":"24.13"},{"v":195.081991514727,"d":"195.0820"},null,null,{"v":193.065855896522,"d":"193.0659"},null,null,"C6 H14 N2 O3 S",null,"probably HEPES related",{"$nulls":10},{"v":2713975.84396362,"d":"2713976"},null,"True","C6 H14 N2 O3 S","C6 H15 N2 O3 S",95.18,null,195.0798,-4.73,91.55,99.15,97.65,1,"True","C6 H14 N2 O3 S","C6 H13 N2 O3 S",92.21,null,193.0652,-5.64,88.13,95.94,95.9,1]
[222,{"v":24.1321876402372,"d":"24.13"},{"v":259.165721123421,"d":"259.1657"},null,null,{"v":198.076740151323,"d":"198.0767"},null,null,"C12 H22 N2 O4","putative betaine","Weak (-) signals, could be a betaine","C3H9N fragments (m/z 58,60), C3H9N neutral loss",{"$nulls":10},{"v":1229842.52732086,"d":"1229843"},"True","C12 H22 N2 O4","C12 H23 N2 O4",95.6,null,259.1652,-3.46,93.51,96.86,98.27,3]
[223,{"v":24.2286391870277,"d":"24.23"},{"v":1008.36216042706,"d":"1008.3622"},null,"[M+NH4+]+",{"v":989.324513428397,"d":"989.3245"},null,null,"C36 H62 O31","6Hex",null,"repeating neutral losses of 162 ",null,{"v":16481.6630706787,"d":"16482"},{"v":911458.791069031,"d":"911459"},{"v":1533836.80828857,"d":"1533837"},{"v":15840.7055664063,"d":"15841"},{"v":49928.9816818237,"d":"49929"},{"v":48799.9221038818,"d":"48800"},{"v":132254.643432617,"d":"132255"},null,{"v":889086.883026123,"d":"889087"},null,"True","C36 H65 N O31","C36 H66 N O31",88.92,null,1008.3613,-3.33,82.52,95.05,94.34,5,"True","C36 H62 O31","C36 H61 O31",93.33,null,989.3202,-0.59,99.4,82.79,93.82,6]
[224,{"v":24.4791463879877,"d":"24.48"},{"v":217.154901140619,"d":"217.1549"},{"$nulls":5},"C10 H20 N2 O3",null,"Weak (-) signals, could be a betaine","no C3H9N related fragments",null,null,{"v":1049189.48150635,"d":"1049189"},{"$nulls":3},{"v":40947.4314880371,"d":"40947"},null,null,{"v":107658.286727905,"d":"107658"},null,"True","C10 H20 N2 O3","C10 H21 N2 O3",99.72,null,217.1547,0.19,99.98,99.05,99.99,2]
[225,{"v":24.5053285320562,"d":"24.51"},{"v":1040.37992367483,"d":"1040.3799"},null,"[M+NH4+]+",{"v":1021.34778683141,"d":"1021.3478"},null,null,"C37 H66 O32","5Hex+C7H16O7",{"$nulls":11},{"v":846008.172966003,"d":"846008"}]
[226,{"v":24.5119540515382,"d":"24.51"},{"$nulls":6},"C11 H22 N2 O3","putative betaine","no signal in neg mode, could be a betaine","C3H9N fragment (m/z 60), C3H9N neutral loss, two lysine fragments (84,130)",null,{"v":27973.3273925781,"d":"27973"},{"v":93011.9927368164,"d":"93012"},{"$nulls":3},{"v":1550146.47806549,"d":"1550146"},null,null,{"v":360209.122276306,"d":"360209"},{"v":7735.03578186035,"d":"7735"},"True","C11 H22 N2 O3","C11 H23 N2 O3",95.92,null,231.1703,-3.79,93.24,97.05,99.94,2]
[227,{"v":24.5510813402975,"d":"24.55"},{"v":1413.99637686995,"d":"1413.9964"},null,null,{"v":1394.95684877768,"d":"1394.9568"},{"$nulls":9},{"v":34950.5657043457,"d":"34951"}]
[228,{"v":24.6012851554792,"d":"24.60"},{"v":291.141406725342,"d":"291.1414"},null,null,{"v":202.054418346312,"d":"202.0544"},null,null,"C12 H22 N2 O4 S","putative betaine","Weak (-) signals, could be a betaine","C3H9N fragments (m/z 58,59,60), C3H9N neutral loss",{"$nulls":10},{"v":7462189.94767761,"d":"7462190"},"True","C12 H22 N2 O4 S","C12 H23 N2 O4 S",88.02,null,291.1373,-6.47,76.55,99.35,97.36,3]
[229,{"v":24.6028101095186,"d":"24.60"},{"v":1170.41653322146,"d":"1170.4165"},null,"[M+NH4+]+",{"v":605.191986990119,"d":"605.1920"},null,null,"C42 H72 O36","7Hex",null,"repeating neutral losses of 162 ",null,null,{"v":103143.345199585,"d":"103143"},{"v":742326.481140137,"d":"742326"},null,{"v":10732.7383804321,"d":"10733"},{"v":16201.3242034912,"d":"16201"},{"v":81580.68724823,"d":"81581"},null,{"v":300268.207763672,"d":"300268"},null,"True","C42 H75 N O36","C42 H76 N O36",97.76,null,1170.4142,0.56,99.41,96.01,96.58,6,"True","C42 H72 O36","C42 H71 O36",88.63,null,1151.3731,3.48,79.82,94.34,99.41,7]
[230,{"v":24.6318185270132,"d":"24.63"},{"v":837.297,"d":"837.2970"},2,null,836.2098,2,{"$nulls":8},{"v":81425.7292480469,"d":"81426"}]
[231,{"v":24.6391580665932,"d":"24.64"},{"v":1576.04351408011,"d":"1576.0435"},{"$nulls":12},{"v":16729.8709411621,"d":"16730"}]
[232,{"v":24.8072642449971,"d":"24.81"},{"v":1202.4365061624,"d":"1202.4365"},null,"[M+NH4+]+",{"v":591.194350160614,"d":"591.1944"},2,"[M-2H+]2-","C43 H76 O37","6Hex+C7H16O7",null,"repeating neutral losses of 162 ",{"$nulls":9},{"v":1019387.02483368,"d":"1019387"}]
[233,{"v":24.9473274543608,"d":"24.95"},{"$nulls":6},"C10 H19 N3 O5",{"$nulls":4},{"v":4061.01113128662,"d":"4061"},{"v":8050.1901550293,"d":"8050"},{"v":22739.4027252197,"d":"22739"},{"$nulls":7},"True","C10 H19 N3 O5","C10 H20 N3 O5",99.44,null,262.1397,-1.32,99.01,99.82,99.86,3]
[234,{"v":25.0393059535878,"d":"25.04"},{"v":1332.48001866892,"d":"1332.4800"},null,"[M+NH4+]+",{"v":686.220991621816,"d":"686.2210"},null,null,"C48 H82 O41","8Hex",null,"repeating neutral losses of 162 ",null,null,{"v":31040.6953887939,"d":"31041"},{"v":542205.061988831,"d":"542205"},{"$nulls":3},{"v":27060.4245147705,"d":"27060"},null,{"v":82284.8970489502,"d":"82285"},null,"True","C48 H85 N O41","C48 H86 N O41",98.17,null,{"v":1332.467,"d":"1332.4670"},-0.23,99.89,98,94.93,7]
[235,{"v":25.0488914225393,"d":"25.05"},{"v":1364.50892235888,"d":"1364.5089"},null,"[M+NH4+]+",{"v":672.224864775412,"d":"672.2249"},2,"[M-2H+]2-","C49 H86 O42","7Hex+C7H16O7",null,"repeating neutral losses of 162 ",{"$nulls":9},{"v":1345404.81137848,"d":"1345405"}]
[236,{"v":25.2193969585584,"d":"25.22"},{"v":1494.51580438107,"d":"1494.5158"},null,"[M+NH4+]+",{"v":767.257511566414,"d":"767.2575"},null,null,"C54 H92 O46","9Hex",null,"repeating neutral losses of 162 ",null,null,{"v":10437.59349823,"d":"10438"},{"v":913206.255531311,"d":"913206"},{"$nulls":3},{"v":47205.6711959839,"d":"47206"},null,{"v":23899.309677124,"d":"23899"},null,"True","C54 H95 N O46","C54 H96 N O46",95.93,null,1494.5198,-0.73,98.91,91.01,95.87,8]
[237,{"v":25.2296306859937,"d":"25.23"},{"v":1526.5473166934,"d":"1526.5473"},null,"[M+NH4+]+",{"v":753.250922630346,"d":"753.2509"},2,"[M-2H+]2-","C55 H96 O47","8Hex+C7H16O7",null,"repeating neutral losses of 162 ",{"$nulls":9},{"v":1065311.6608429,"d":"1065312"}]
[238,{"v":25.2729567498517,"d":"25.27"},{"$nulls":6},"C7 H14 N2 O",null,"weak neg signal",{"$nulls":3},{"v":2413.42987060547,"d":"2413"},{"$nulls":3},{"v":996389.379570007,"d":"996389"},{"$nulls":4},"True","C7 H14 N2 O","C7 H15 N2 O",99.73,null,143.1179,0.82,99.83,99.7,99.57,2]
[239,{"v":25.3619723460925,"d":"25.36"},{"v":853.3191186941,"d":"853.3191"},2,"[M+2NH4+]2+",{"v":834.280978651452,"d":"834.2810"},2,"[M-2H+]2-","C61 H106 O52","9Hex+C7H16O7",{"$nulls":11},{"v":661892.560150146,"d":"661893"}]
[240,{"v":25.391754583966,"d":"25.39"},{"v":980.866030953929,"d":"980.8660"},{"$nulls":18},{"v":112545.856536865,"d":"112546"}]
[241,{"v":25.4701228926179,"d":"25.47"},{"v":1061.88835041188,"d":"1061.8884"},null,null,{"v":1060.36541993169,"d":"1060.3654"},{"$nulls":15},{"v":85565.0017089844,"d":"85565"}]
[242,{"v":25.5064469879303,"d":"25.51"},{"v":934.348371071222,"d":"934.3484"},2,"[M+2NH4+]2+",{"v":915.299567952444,"d":"915.2996"},2,"[M-2H+]2-","C67 H116 O57","10Hex+C7H16O7",{"$nulls":11},{"v":659163.48563385,"d":"659163"}]
[243,{"v":25.5670105619434,"d":"25.57"},{"v":457.172285976437,"d":"457.1723"},null,null,{"v":455.155422790652,"d":"455.1554"},{"$nulls":3},"dibetaine metabolite","has [M+2H]2+ ion, could be an -S-S- dibetaine, possibly reduced mercaptohistidine betaine","has C3H9N fragment (58), has C3H9N neutral loss",null,null,{"v":3773594.19876099,"d":"3773594"},{"v":1598431.76178741,"d":"1598432"},null,{"v":389633.230392456,"d":"389633"},null,{"v":3653656.4864502,"d":"3653656"},{"v":293849.58895874,"d":"293850"},{"v":34717.900390625,"d":"34718"}]
[244,{"v":25.6026839728645,"d":"25.60"},{"v":1015.35899765583,"d":"1015.3590"},2,"[M+2NH4+]2+",{"v":996.334506522552,"d":"996.3345"},2,"[M-2H+]2-","C73 H126 O62","11Hex+C7H16O7",{"$nulls":11},{"v":616018.182479858,"d":"616018"}]
[245,{"v":25.6866207360388,"d":"25.69"},{"v":1096.39536803885,"d":"1096.3954"},2,"[M+2NH4+]2+",{"v":1077.3556423093,"d":"1077.3556"},2,"[M-2H+]2-","C79 H136 O67","12Hex+C7H16O7",{"$nulls":11},{"v":434689.567443848,"d":"434690"}]
[246,{"v":25.7643908030747,"d":"25.76"},{"$nulls":6},"C11 H21 N3 O5","GluLys",null,"has 84, 130 fragments of Lys, water neutral loss, 146 putative y-ion of lysine",null,{"v":115952.536354065,"d":"115953"},{"$nulls":7},{"v":187788.86214447,"d":"187789"},null,"True","C11 H21 N3 O5","C11 H22 N3 O5",81.43,null,276.1554,-0.26,99.96,36.62,98.13,3,"True","C11 H21 N3 O5","C11 H20 N3 O5",82.05,null,274.1408,-0.66,99.74,94.67,31.54,3]
[247,{"v":25.770509190467,"d":"25.77"},1177.4254,2,"[M+2NH4+]2+",1158.3839,2,"[M-2H+]2-","C85 H146 O72","13Hex+C7H16O7",{"$nulls":11},{"v":229872.16204834,"d":"229872"}]
[248,{"v":25.7840044086116,"d":"25.78"},285.1458,null,null,283.2645,{"$nulls":7},{"v":292709.761474609,"d":"292710"}]
[249,{"v":25.8303375879602,"d":"25.83"},1258.4484,2,"[M+2NH4+]2+",1239.4099,2,"[M-2H+]2-","C91 H156 O77","14Hex+C7H16O7",{"$nulls":11},{"v":146045.462524414,"d":"146045"}]
[250,{"v":25.865025760287,"d":"25.87"},{"v":290.147304862043,"d":"290.1473"},null,null,{"v":288.129918685261,"d":"288.1299"},null,null,"C10 H19 N5 O5","AspArg","cyanophycin building block","arginine fragments",13,{"$nulls":4},{"v":905540.811965942,"d":"905541"},{"$nulls":3},{"v":2567346.67367554,"d":"2567347"},null,"True","C10 H19 N5 O5","C10 H20 N5 O5",90.93,null,290.1459,-5.24,83.96,97.34,97.16,4]
[251,{"v":25.8901414258166,"d":"25.89"},1339.4766,2,"[M+2NH4+]2+",1320.4364,2,"[M-2H+]2-","C97 H166 O82","15Hex+C7H16O7",{"$nulls":11},{"v":109440.206634521,"d":"109440"}]
[252,{"v":25.9503569741673,"d":"25.95"},1420.4992,2,"[M+2NH4+]2+",1401.4598,2,"[M-2H+]2-","C103 H176 O87","16Hex+C7H16O7",{"$nulls":11},{"v":74550.0639266968,"d":"74550"}]
[253,{"v":25.9861254382633,"d":"25.99"},1501.5346,2,"[M+2NH4+]2+",1482.4934,2,"[M-2H+]2-","C109 H186 O92","17Hex+C7H16O7",{"$nulls":11},{"v":49966.6888198853,"d":"49967"}]
[254,{"v":26.0340937289918,"d":"26.03"},1582.5613,2,"[M+2NH4+]2+",1563.5157,2,"[M-2H+]2-","C115 H196 O97","18Hex+C7H16O7",{"$nulls":11},{"v":25758.6489028931,"d":"25759"}]
[255,{"v":26.0580719489001,"d":"26.06"},{"v":1663.589,"d":"1663.5890"},null,"[M+2NH4+]2+",1644.5407,null,"[M-2H+]2-","C121 H206 O102","19Hex+C7H16O7",{"$nulls":11},{"v":6894.18339538574,"d":"6894"}]
[256,{"v":26.0676220843821,"d":"26.07"},{"$nulls":6},"C8 H17 N O2","putative betaine","weak neg signal, valine betaine?","C3H9N fragment (m/z 60), C3H9N neutral loss",null,null,{"v":15953.6907196045,"d":"15954"},null,{"v":112178.927856445,"d":"112179"},null,{"v":451494.7865448,"d":"451495"},{"v":14619.9983520508,"d":"14620"},{"v":3868.5559463501,"d":"3869"},{"v":6005.71324920654,"d":"6006"},{"v":5248.58198547363,"d":"5249"},"True","C8 H17 N O2","C8 H18 N O2",98.34,null,160.1332,1.52,99.3,99.93,94.53,1]
[257,{"v":26.2003414944507,"d":"26.20"},{"$nulls":6},"C7 H15 N O2",null,"dimethylvaline?","has a 46 fragment of possible dimethylammonium ion",null,null,{"v":159053.696807861,"d":"159054"},{"$nulls":6},{"v":21452.6989822388,"d":"21453"},null,"True","C7 H15 N O2","C7 H16 N O2",98.51,null,146.1176,0.16,99.99,97.87,96.33,1]
[258,{"v":26.2170453036346,"d":"26.22"},{"$nulls":6},"C7 H14 N2 O",null,"no signal in neg mode",{"$nulls":3},{"v":1846.71254730225,"d":"1847"},{"$nulls":3},{"v":1935237.25622559,"d":"1935237"},{"$nulls":4},"True","C7 H14 N2 O","C7 H15 N2 O",99.58,null,143.1179,0.94,99.77,99.09,99.79,2]
[259,{"v":26.2371874297835,"d":"26.24"},318.2037,{"$nulls":5},"C14 H27 N3 O5",null,"Glu+lysine betaine?","has 84, 130 fragments of Lys, water neutral loss, 189 putative y-ion",{"$nulls":6},{"v":22061.5603790283,"d":"22062"},null,null,{"v":174822.442810059,"d":"174822"},null,"True","C14 H27 N3 O5","C14 H28 N3 O5",93.64,null,318.2023,-4.37,87.43,99.25,99.34,3]
[260,{"v":27.2402280829096,"d":"27.24"},304.1868,{"$nulls":5},"C13 H25 N3 O5",null,"Glu+dimethyl lysine?","has 84, 130 fragments of Lys, water neutral loss, 175 putative y-ion",null,null,{"v":145001.701400757,"d":"145002"},{"$nulls":6},{"v":67730.6973571777,"d":"67731"},null,"True","C13 H25 N3 O5","C13 H26 N3 O5",84.7,null,304.1867,-4.28,88.45,96.13,63.49,3]
[261,{"v":28.2133759523826,"d":"28.21"},{"$nulls":6},"C8 H18 N2 O2",{"$nulls":6},{"v":5506862.34960938,"d":"5506862"},{"$nulls":5},{"v":312211.685554504,"d":"312212"},null,"True","C8 H18 N2 O2","C8 H19 N2 O2",99.71,null,175.1441,-0.58,99.88,99.41,99.75,1]
[262,{"v":29.1427401429763,"d":"29.14"},342.6266,2,{"$nulls":10},{"v":2057730.36865234,"d":"2057730"},{"v":156057.048873901,"d":"156057"},null,{"v":113313.870681763,"d":"113314"},null,{"v":88349.248550415,"d":"88349"},{"v":40798.581237793,"d":"40799"}]
[263,{"v":31.7006107232782,"d":"31.70"},{"v":406.196016663867,"d":"406.1960"},null,null,{"v":292.891535836438,"d":"292.8915"},{"$nulls":11},{"v":3552394.43052673,"d":"3552394"}]
[264,{"v":42.9864371593901,"d":"42.99"},{"v":268.999474473887,"d":"268.9995"},null,null,{"v":387.026537328065,"d":"387.0265"},{"$nulls":7},{"v":4019295.44689941,"d":"4019295"},{"$nulls":5},{"v":628445.892715454,"d":"628446"},null,{"v":2743070.86720276,"d":"2743071"},{"v":1416077.47468567,"d":"1416077"}]