ACCESSION: MSBNK-Keio_Univ-KO000131
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 190
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-9000000000-b757a5078c71037ef5b6
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  41.300 69307.0 6
  46.000 69307.0 6
  47.100 10688129.5 999
  54.300 49505.0 5
  56.200 34653.5 3
  57.300 237624.0 22
  58.200 34653.5 3
  58.600 39604.0 4
  60.700 24752.5 2
  71.000 103960.5 10
  84.200 1846536.5 173
  98.200 84158.5 8
  112.100 118812.0 11
  113.900 19802.0 2
//