MassBank Record: MSBNK-Keio_Univ-KO002194
ACCESSION: MSBNK-Keio_Univ-KO002194
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 192
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udj-3900000000-947d106e4353bbea5449
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
39.000 242574.5 31
42.900 44554.5 6
56.100 579208.5 75
57.300 59406.0 8
60.900 534654.0 69
62.800 44554.5 6
66.600 14851.5 2
69.000 64356.5 8
71.100 99010.0 13
74.100 2257428.0 292
78.400 24752.5 3
80.800 29703.0 4
82.900 64356.5 8
84.200 24752.5 3
85.100 54455.5 7
86.800 29703.0 4
87.900 153465.5 20
90.900 29703.0 4
95.400 44554.5 6
97.300 113861.5 15
98.000 4564361.0 590
99.000 74257.5 10
99.300 39604.0 5
101.200 292079.5 38
102.000 712872.0 92
104.000 7727730.5 999
105.300 29703.0 4
106.800 44554.5 6
111.000 326733.0 42
113.400 74257.5 10
115.100 237624.0 31
116.200 69307.0 9
117.300 69307.0 9
119.000 1064357.5 138
121.600 24752.5 3
122.100 123762.5 16
129.400 14851.5 2
131.700 19802.0 3
133.100 1930695.0 250
135.800 14851.5 2
139.100 49505.0 6
143.100 371287.5 48
144.100 5326738.0 689
146.200 1366338.0 177
150.200 4039608.0 522
157.200 227723.0 29
160.000 292079.5 38
174.000 103960.5 13
175.100 1336635.0 173
178.300 44554.5 6
192.400 237624.0 31
//
system version 2.2.8-SNAPSHOT