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MassBank Record: KO000394

L-Citrulline; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO000394
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: 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 40 V

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

PK$SPLASH: splash10-001i-3900000000-2613bf40e3be814da86f
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  42.200 351485.5 251
  59.200 84158.5 60
  83.200 207921.0 148
  85.400 59406.0 42
  113.100 59406.0 42
  114.900 217822.0 155
  130.800 1400991.5 999
  131.800 381188.5 272
  142.100 34653.5 25
//

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