MassBank Record: MSBNK-Keio_Univ-KO002528
ACCESSION: MSBNK-Keio_Univ-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$LINK: PUBCHEM
SID:3621
CH$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 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
//