ACCESSION: MSBNK-NAIST-KNA00276
RECORD_TITLE: L-Glutamic acid; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (Created 2009.11.17, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA

CH$NAME: L-Glutamate
CH$NAME: L-Glutamic acid
CH$NAME: L-Glutaminic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅H₉NO₄
CH$EXACT_MASS: 147.05316
CH$SMILES: OC(=O)CC[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
CH$LINK: CAS 56-86-0
CH$LINK: CHEBI 16015
CH$LINK: KEGG C00025
CH$LINK: KNAPSACK C00001358
CH$LINK: NIKKAJI J9.171E
CH$LINK: PUBCHEM 3327
CH$LINK: INCHIKEY WHUUTDBJXJRKMK-VKHMYHEASA-N
CH$LINK: COMPTOX DTXSID5020659

AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME TOSOH TSKgel ODS-100V 5um Part no. 21456
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.813653 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 148.060303

PK$SPLASH: splash10-0002-0900000000-1f93ca4902cba8881e1c
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  100.111848 94384.843750 2
  102.033748 51451.929688 1
  102.054776 1058604.250000 18
  123.514544 39263.003906 1
  126.019876 67171.875000 1
  126.022014 3194546.250000 56
  126.023617 75419.109375 1
  128.017746 81915.640625 1
  130.045576 29169.287109 1
  130.047817 78333.281250 1
  130.049778 4099137.000000 71
  130.051738 86129.390625 1
  131.033823 33793.316406 1
  131.053091 150958.968750 3
  131.500555 382370.812500 7
  137.132305 65173.031250 1
  141.958810 126809.875000 2
  147.538998 48306.527344 1
  147.881816 61458.796875 1
  147.966432 89547.484375 2
  147.970172 39317.136719 1
  148.000775 67167.406250 1
  148.029007 228751.984375 4
  148.033429 35868.816406 1
  148.034790 33979.261719 1
  148.036151 39905.218750 1
  148.036831 41792.160156 1
  148.038192 46923.402344 1
  148.044997 64133.304688 1
  148.047038 67018.835938 1
  148.048399 44626.921875 1
  148.049080 70980.984375 1
  148.051121 73514.500000 1
  148.051802 97620.953125 2
  148.053163 166309.328125 3
  148.055204 315337.812500 5
  148.057586 1090358.375000 19
  148.060309 57400376.000000 999
  148.062351 1180615.000000 21
  148.064392 197252.312500 3
  148.065413 301044.406250 5
  148.067115 152790.109375 3
  148.068136 145706.437500 3
  148.069157 37301.316406 1
  148.070178 45342.144531 1
  148.071199 73775.289063 1
  148.072900 70194.984375 1
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  148.075283 46667.441406 1
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  148.079707 35411.699219 1
  148.082090 29827.132813 1
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  148.085153 40452.960938 1
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  148.091621 234353.453125 4
  148.119878 57051.375000 1
  148.150528 37995.125000 1
  148.154275 96991.414063 2
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  148.584387 46549.199219 1
  149.022561 59550.722656 1
  149.060709 60422.074219 1
  149.063459 2872261.000000 50
  149.065522 64077.742188 1
  150.063992 254920.578125 4
  158.002552 252449.859375 4
  158.096003 32372.916016 1
  163.132671 147463.171875 3
  170.095866 32001.060547 1
  171.149125 1141355.875000 20
  172.152025 59516.695313 1
  173.494363 41053.710938 1
  174.127584 439844.062500 8
  179.063200 87363.445313 2
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  199.180373 102561.429688 2
  223.063237 49380.312500 1
  251.036294 248824.343750 4
  273.068431 69658.734375 1
  273.075249 4823938.500000 84
  273.080364 78789.937500 1
  273.082921 45636.460938 1
  274.077811 185645.234375 3
  275.070393 86909.390625 2
  295.112435 71010.468750 1
  391.282894 544409.500000 9
  392.286254 56739.898438 1
  398.088043 305141.656250 5
  436.339497 58130.894531 1
  523.103744 393182.937500 7
  538.336782 279745.156250 5
  539.338511 64565.968750 1
  545.141061 144144.437500 3
  648.118128 71418.945313 1
  670.156664 31349.021484 1
  773.131411 29004.779297 1
//