MassBank Record: KO002528



 L-Citrulline; LC-ESI-QQ; MS2; CE:20 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO002528
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: 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$LINK: PUBCHEM SID:3621
AC$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 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 176 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-08fr-2900000000-15b4711991ea9985fb2b PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 50.100 54455.5 2 55.400 19802.0 1 61.100 361386.5 13 61.600 14851.5 1 70.100 12435656.0 463 70.900 79208.0 3 72.700 89109.0 3 80.800 84158.5 3 83.400 123762.5 5 84.200 59406.0 2 85.100 89109.0 3 86.100 297030.0 11 87.000 277228.0 10 88.200 123762.5 5 95.200 113861.5 4 95.700 188119.0 7 97.000 554456.0 21 97.700 153465.5 6 98.700 351485.5 13 100.200 19802.0 1 113.100 26811908.0 999 114.000 4524757.0 169 115.300 5658421.5 211 116.200 4069311.0 152 119.100 24752.5 1 119.800 19802.0 1 123.100 163366.5 6 126.400 14851.5 1 130.200 207921.0 8 130.900 193069.5 7 133.000 128713.0 5 134.100 346535.0 13 141.200 1297031.0 48 142.000 430693.5 16 147.200 39604.0 1 157.900 103960.5 4 159.100 21712893.0 809 176.200 965347.5 36 //