MassBank Record: MSBNK-Keio_Univ-KO000390
ACCESSION: MSBNK-Keio_Univ-KO000390
RECORD_TITLE: L-Carnosine; LC-ESI-QQ; MS2; CE:50 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 C012
CH$NAME: Carnosine
CH$NAME: Nalpha-(beta-alanyl)-L-histidine
CH$NAME: L-Carnosine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H14N4O3
CH$EXACT_MASS: 226.10659
CH$SMILES: C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCN
CH$IUPAC: InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
CH$LINK: CAS
305-84-0
CH$LINK: CHEBI
15727
CH$LINK: KEGG
C00386
CH$LINK: NIKKAJI
J5.496H
CH$LINK: PUBCHEM
SID:3676
CH$LINK: INCHIKEY
CQOVPNPJLQNMDC-ZETCQYMHSA-N
CH$LINK: COMPTOX
DTXSID80879594
AC$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 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 225
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-01q9-9200000000-187ed1e0d0138023d603
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
42.100 113861.5 51
51.800 14851.5 7
58.200 826733.5 369
59.000 178218.0 80
65.800 44554.5 20
67.200 227723.0 102
69.800 54455.5 24
72.300 118812.0 53
74.200 74257.5 33
78.700 49505.0 22
80.000 1688120.5 754
81.100 2237626.0 999
87.100 54455.5 24
93.200 1039605.0 464
97.200 113861.5 51
98.000 14851.5 7
98.800 19802.0 9
108.300 69307.0 31
110.000 2029705.0 906
122.600 19802.0 9
136.900 128713.0 57
153.900 34653.5 15
//
system version 2.2.8-SNAPSHOT