MassBank Record: MSBNK-Keio_Univ-KO000129
ACCESSION: MSBNK-Keio_Univ-KO000129
RECORD_TITLE: N-Acetylmethionine; 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 A065
CH$NAME: N-Acetylmethionine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H13NO3S
CH$EXACT_MASS: 191.06161
CH$SMILES: CSCC[C@H](NC(C)=O)C(O)=O
CH$IUPAC: InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1
CH$LINK: CAS
65-82-7
CH$LINK: KEGG
C02712
CH$LINK: NIKKAJI
J4.840B
CH$LINK: PUBCHEM
SID:5675
CH$LINK: INCHIKEY
XUYPXLNMDZIRQH-LURJTMIESA-N
CH$LINK: COMPTOX
DTXSID00883214
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 190
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0005-1900000000-d059fe0be6d1a5b4b084
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
47.100 4331687.5 171
69.900 29703.0 1
72.100 212871.5 8
84.200 3074260.5 121
97.900 4485153.0 177
99.900 410891.5 16
112.200 2247527.0 89
114.000 108911.0 4
129.500 69307.0 3
130.200 64356.5 3
141.900 19272296.5 759
146.000 212871.5 8
148.000 25366362.0 999
151.800 9901.0 1
157.000 1806932.5 71
190.200 8014859.5 316
//
system version 2.2.8-SNAPSHOT