MassBank Record: MSBNK-Keio_Univ-KO002529
ACCESSION: MSBNK-Keio_Univ-KO002529
RECORD_TITLE: L-Citrulline; LC-ESI-QQ; MS2; CE:30 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 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 176
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00di-9300000000-915fbb73e0b728420e4a
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
43.000 59406.0 2
55.000 49505.0 1
57.100 49505.0 1
61.100 336634.0 9
68.100 193069.5 5
69.300 99010.0 3
70.000 37589146.5 999
71.300 287129.0 8
72.700 222772.5 6
73.800 128713.0 3
78.900 34653.5 1
79.400 14851.5 1
81.100 133663.5 4
83.100 59406.0 2
84.000 202970.5 5
84.800 74257.5 2
86.200 1341585.5 36
86.900 29703.0 1
88.100 89109.0 2
90.800 24752.5 1
93.300 19802.0 1
94.900 133663.5 4
95.900 549505.5 15
97.000 222772.5 6
98.300 148515.0 4
99.000 405941.0 11
102.400 19802.0 1
106.500 24752.5 1
113.300 12534666.0 333
114.200 1891091.0 50
115.300 326733.0 9
116.200 732674.0 19
116.600 69307.0 2
123.500 94059.5 2
130.400 19802.0 1
133.500 24752.5 1
133.900 400990.5 11
140.800 64356.5 2
142.200 69307.0 2
142.800 14851.5 1
157.800 29703.0 1
159.100 470297.5 12
//