MassBank Record: MSBNK-IPB_Halle-PB000435
ACCESSION: MSBNK-IPB_Halle-PB000435
RECORD_TITLE: Citrulline; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 257
COMMENT: CONFIDENCE confident structure
CH$NAME: Citrulline
CH$NAME: 2-amino-5-(carbamoylamino)pentanoic acid
CH$COMPOUND_CLASS: Natural Product; amino acid
CH$FORMULA: C6H13N3O3
CH$EXACT_MASS: 175.09569
CH$SMILES: C(CC(C(=O)O)N)CNC(=O)N
CH$IUPAC: InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)
CH$LINK: INCHIKEY
RHGKLRLOHDJJDR-UHFFFAOYSA-N
CH$LINK: KEGG
C00327
CH$LINK: PUBCHEM
CID:833
AC$INSTRUMENT: API QSTAR Pulsar i
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00di-9200000000-d7e01c5e4b59d200d770
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
68.051 77.239 6
70.066 10000.000 999
71.056 96.642 8
86.061 233.467 22
96.046 99.546 8
113.071 2231.322 222
114.055 344.148 33
115.088 74.818 6
116.073 179.988 16
159.078 91.018 8
//