ACCESSION: MSBNK-Keio_Univ-KO002530
RECORD_TITLE: L-Citrulline; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-00di-9000000000-67e60567f5c062728350
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  43.100 366337.0 11
  44.700 24752.5 1
  55.100 59406.0 2
  57.400 69307.0 2
  59.300 9901.0 1
  60.900 173267.5 5
  67.100 19802.0 1
  67.900 584159.0 18
  70.000 32653498.0 999
  71.100 148515.0 5
  72.900 64356.5 2
  83.900 79208.0 2
  86.200 529703.5 16
  87.700 19802.0 1
  91.700 54455.5 2
  93.300 39604.0 1
  94.900 34653.5 1
  96.300 118812.0 4
  96.500 44554.5 1
  98.100 74257.5 2
  98.600 54455.5 2
  104.800 24752.5 1
  113.200 559406.5 17
  113.900 128713.0 4
  116.900 14851.5 1
  130.700 54455.5 2
  134.200 168317.0 5
  159.500 29703.0 1
//