ACCESSION: MSBNK-NAIST-KNA00097
RECORD_TITLE: L-Citrulline; 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
COMMENT: [Spectral] L-Citrulline (exact mass = 175.09569) and L-Glutamate (exact mass = 147.05316) were not completely separated on HPLC under the present analytical conditions as described in "AC$XXX". Additionally some of the peaks in this data contains dimers and other unidentified ions.

CH$NAME: L-Citrulline
CH$NAME: 2-Amino-5-ureidovaleric acid
CH$NAME: Citrulline
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₁₃N₃O₃
CH$EXACT_MASS: 175.09569
CH$SMILES: NC(=O)NCCC[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
CH$LINK: CAS 372-75-8
CH$LINK: CHEBI 16349
CH$LINK: KEGG C00327
CH$LINK: KNAPSACK C00001348
CH$LINK: NIKKAJI J5.711H
CH$LINK: PUBCHEM 3621
CH$LINK: INCHIKEY RHGKLRLOHDJJDR-BYPYZUCNSA-N
CH$LINK: COMPTOX DTXSID80883373

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 4.824855 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 176.102814

PK$SPLASH: splash10-004j-0900000000-58dfaaaad6b18903b63c
PK$NUM_PEAK: 131
PK$PEAK: m/z int. rel.int.
  100.111848 68498.070313 1
  102.054776 539325.687500 8
  113.070607 262381.468750 4
  115.086350 104203.640625 2
  116.070432 35086.847656 1
  130.048097 33477.546875 1
  130.049778 2450259.750000 37
  130.051178 44927.953125 1
  130.052019 34696.492188 1
  131.053091 43278.710938 1
  137.132305 47213.738281 1
  141.958490 88995.937500 1
  147.076683 506681.312500 8
  147.538998 34328.437500 1
  147.887930 37225.148438 1
  147.966432 53589.933594 1
  148.002816 54618.414063 1
  148.029007 186911.156250 3
  148.039553 33184.191406 1
  148.044997 38311.628906 1
  148.049080 56692.785156 1
  148.050441 57157.695313 1
  148.052142 152983.015625 2
  148.054864 278489.156250 4
  148.057246 522384.250000 8
  148.058267 497016.562500 8
  148.060309 40700472.000000 621
  148.062010 685660.187500 10
  148.063031 550585.437500 8
  148.065073 197455.187500 3
  148.066094 310237.656250 5
  148.068816 137592.093750 2
  148.070858 41388.468750 1
  148.072220 47977.480469 1
  148.074942 32967.300781 1
  148.076304 32908.042969 1
  148.077665 33180.164063 1
  148.091621 185395.765625 3
  148.117835 49798.214844 1
  148.154275 58701.062500 1
  148.232989 46597.996094 1
  148.584387 33448.750000 1
  149.022904 78071.046875 1
  149.056928 39235.925781 1
  149.063459 2075082.500000 32
  149.065178 32997.496094 1
  149.066210 33864.250000 1
  150.064339 214990.390625 3
  158.002927 147016.250000 2
  158.092249 55452.835938 1
  158.096003 52332.566406 1
  158.961247 35157.503906 1
  159.041531 40632.597656 1
  159.067296 41209.054688 1
  159.069191 93124.960938 1
  159.072980 124944.296875 2
  159.073738 130886.468750 2
  159.076391 9474076.000000 145
  159.079423 126566.101563 2
  159.081318 48473.343750 1
  159.082834 70310.289063 1
  159.111262 40446.558594 1
  160.079315 541485.375000 8
  163.132671 64663.378906 1
  170.096285 36861.378906 1
  171.149548 866952.812500 13
  174.128018 281124.625000 4
  175.426851 56426.679688 1
  175.859062 36255.144531 1
  175.879326 56603.574219 1
  175.981143 75831.773438 1
  176.028335 80908.484375 1
  176.062307 276101.343750 4
  176.074222 40188.957031 1
  176.075987 50205.156250 1
  176.077752 35158.210938 1
  176.080400 43734.894531 1
  176.083048 53027.863281 1
  176.085696 43112.164063 1
  176.086579 47410.179688 1
  176.088344 88313.562500 1
  176.090110 83753.898438 1
  176.092316 234942.765625 4
  176.095848 413262.968750 6
  176.098937 786887.375000 12
  176.100261 793896.500000 12
  176.102910 65464296.000000 999
  176.105117 1034739.687500 16
  176.106441 799519.750000 12
  176.108648 308963.062500 5
  176.110414 470527.375000 7
  176.113946 203206.515625 3
  176.116595 63657.371094 1
  176.118360 73447.695313 1
  176.120126 38635.136719 1
  176.121009 37260.593750 1
  176.121892 48841.562500 1
  176.123658 49846.640625 1
  176.125424 49506.328125 1
  176.128956 43710.003906 1
  176.130722 48285.835938 1
  176.132488 34102.582031 1
  176.137787 34595.078125 1
  176.143527 279321.875000 4
  176.177533 75525.625000 1
  176.224803 91301.148438 1
  176.326920 63654.699219 1
  176.346823 34149.554688 1
  176.782884 55541.566406 1
  177.099417 297838.812500 5
  177.102979 59920.136719 1
  177.105650 4143888.750000 63
  177.109657 42053.718750 1
  178.106203 160842.687500 2
  178.108448 35434.250000 1
  179.062747 51296.187500 1
  182.984328 120722.484375 2
  187.125577 92446.492188 1
  199.179842 92360.328125 1
  223.063237 159616.703125 2
  351.186963 51494.945313 1
  351.190693 57102.871094 1
  351.198151 6543965.500000 100
  351.204367 80924.523438 1
  351.209340 54622.988281 1
  352.193540 48100.593750 1
  352.201030 582010.750000 9
  391.282894 610603.562500 9
  392.286254 78024.500000 1
  538.334423 84604.250000 1
  566.376791 57045.417969 1
//