ACCESSION: MSBNK-Keio_Univ-KO000392
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: 2-Amino-5-ureidovaleric acid
CH$NAME: L-Citrulline
CH$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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 174
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-0900000000-4aca1022c393602a297d
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  42.000 79208.0 1
  85.000 79208.0 1
  85.500 49505.0 1
  113.200 79208.0 1
  114.300 168317.0 3
  115.100 198020.0 3
  130.400 876238.5 14
  131.000 62574320.0 999
  132.100 2188121.0 35
  143.600 14851.5 1
  146.100 79208.0 1
  156.900 128713.0 2
  159.000 183168.5 3
  174.200 1504952.0 24
//