MassBank Record: MSBNK-Keio_Univ-KO002196
ACCESSION: MSBNK-Keio_Univ-KO002196
RECORD_TITLE: N-Acetylmethionine; LC-ESI-QQ; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 192
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-08fr-9100000000-2e49b493225ec50c951f
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
39.100 99010.0 31
40.900 24752.5 8
43.100 371287.5 117
44.300 24752.5 8
44.700 24752.5 8
55.400 89109.0 28
56.200 1980200.0 624
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61.000 3168320.0 999
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68.300 811882.0 256
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87.300 292079.5 92
88.200 64356.5 20
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101.800 158416.0 50
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105.200 222772.5 70
114.800 19802.0 6
119.400 435644.0 137
132.900 74257.5 23
142.100 138614.0 44
142.600 24752.5 8
143.800 24752.5 8
157.400 39604.0 12
//
system version 2.2.8-SNAPSHOT