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
  59.000 59406.0 19
  61.000 3168320.0 999
  67.000 24752.5 8
  68.300 811882.0 256
  70.700 19802.0 6
  73.100 89109.0 28
  73.900 1034654.5 326
  74.700 34653.5 11
  84.200 128713.0 41
  85.200 89109.0 28
  87.300 292079.5 92
  88.200 64356.5 20
  90.900 74257.5 23
  91.900 34653.5 11
  98.000 1054456.5 332
  101.800 158416.0 50
  104.200 188119.0 59
  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
//