ACCESSION: MSBNK-Keio_Univ-KO002195
RECORD_TITLE: N-Acetylmethionine; 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 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 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 192
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0k92-9500000000-5171045a6fc50c4963f9
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  39.100 173267.5 39
  43.200 193069.5 43
  56.000 2391091.5 538
  59.200 39604.0 9
  60.900 2217824.0 499
  68.100 410891.5 92
  71.300 34653.5 8
  72.900 94059.5 21
  73.900 1950497.0 439
  83.300 113861.5 26
  84.200 163366.5 37
  85.000 153465.5 35
  86.700 287129.0 65
  88.200 198020.0 45
  89.000 29703.0 7
  90.900 59406.0 13
  93.000 14851.5 3
  95.100 24752.5 6
  98.100 4440598.5 999
  98.900 24752.5 6
  101.000 54455.5 12
  102.000 851486.0 192
  104.100 2881191.0 648
  104.900 316832.0 71
  111.400 143564.5 32
  115.100 108911.0 25
  116.900 49505.0 11
  119.200 792080.0 178
  127.800 24752.5 6
  130.600 24752.5 6
  133.000 1034654.5 233
  142.100 138614.0 31
  144.300 549505.5 124
  150.200 202970.5 46
  157.100 242574.5 55
  159.800 54455.5 12
  175.400 178218.0 40
  192.400 69307.0 16
//