ACCESSION: MSBNK-Keio_Univ-KO002197
RECORD_TITLE: N-Acetylmethionine; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-03di-9000000000-df7f02d0426ee253bc2b
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  39.000 69307.0 39
  43.000 311881.5 176
  55.100 59406.0 33
  56.100 574258.0 324
  61.100 1772279.0 999
  65.100 39604.0 22
  68.100 356436.0 201
  73.200 59406.0 33
  73.900 232673.5 131
  78.800 39604.0 22
  81.700 19802.0 11
  85.400 24752.5 14
  87.100 64356.5 36
  91.300 59406.0 33
  91.800 39604.0 22
  98.200 74257.5 42
  105.300 94059.5 53
  119.300 49505.0 28
  141.900 29703.0 17
//