ACCESSION: MSBNK-Keio_Univ-KO002528
RECORD_TITLE: L-Citrulline; LC-ESI-QQ; MS2; CE:20 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID C013

CH$NAME: Citrulline
CH$NAME: L-Citrulline
CH$NAME: 2-Amino-5-ureidovaleric acid
CH$COMPOUND_CLASS: N/A
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: NIKKAJI J5.711H
CH$LINK: PUBCHEM SID:3621
CH$LINK: INCHIKEY RHGKLRLOHDJJDR-BYPYZUCNSA-N
CH$LINK: COMPTOX DTXSID80883373

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 176
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-08fr-2900000000-15b4711991ea9985fb2b
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  50.100 54455.5 2
  55.400 19802.0 1
  61.100 361386.5 13
  61.600 14851.5 1
  70.100 12435656.0 463
  70.900 79208.0 3
  72.700 89109.0 3
  80.800 84158.5 3
  83.400 123762.5 5
  84.200 59406.0 2
  85.100 89109.0 3
  86.100 297030.0 11
  87.000 277228.0 10
  88.200 123762.5 5
  95.200 113861.5 4
  95.700 188119.0 7
  97.000 554456.0 21
  97.700 153465.5 6
  98.700 351485.5 13
  100.200 19802.0 1
  113.100 26811908.0 999
  114.000 4524757.0 169
  115.300 5658421.5 211
  116.200 4069311.0 152
  119.100 24752.5 1
  119.800 19802.0 1
  123.100 163366.5 6
  126.400 14851.5 1
  130.200 207921.0 8
  130.900 193069.5 7
  133.000 128713.0 5
  134.100 346535.0 13
  141.200 1297031.0 48
  142.000 430693.5 16
  147.200 39604.0 1
  157.900 103960.5 4
  159.100 21712893.0 809
  176.200 965347.5 36
//