ACCESSION: MSBNK-Keio_Univ-KO002527
RECORD_TITLE: L-Citrulline; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-056r-0900000000-694a8872bdfd7eec1f2b
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  49.900 178218.0 3
  60.700 99010.0 1
  68.300 222772.5 3
  70.000 108911.0 2
  73.600 24752.5 1
  80.800 29703.0 1
  82.900 118812.0 2
  83.500 34653.5 1
  86.400 19802.0 1
  95.400 29703.0 1
  97.000 44554.5 1
  99.100 94059.5 1
  100.600 24752.5 1
  102.700 29703.0 1
  104.100 74257.5 1
  113.100 930694.0 13
  113.900 217822.0 3
  115.400 658416.5 9
  115.900 1232674.5 18
  117.000 39604.0 1
  123.400 89109.0 1
  125.200 29703.0 1
  126.100 99010.0 1
  126.700 24752.5 1
  130.200 470297.5 7
  133.200 410891.5 6
  134.900 9901.0 1
  141.100 707921.5 10
  144.000 148515.0 2
  158.200 599010.5 9
  159.100 40227763.0 572
  176.200 70242644.5 999
  177.200 39604.0 1
//