ACCESSION: MSBNK-Keio_Univ-KO000130
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

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

PK$SPLASH: splash10-0002-9100000000-43df5a1503ce3f2cf758
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  40.200 14851.5 1
  41.100 103960.5 9
  42.300 39604.0 4
  47.100 11138625.0 999
  56.500 89109.0 8
  57.300 193069.5 17
  58.200 79208.0 7
  61.000 14851.5 1
  70.000 54455.5 5
  70.800 217822.0 20
  72.100 44554.5 4
  81.700 49505.0 4
  84.200 4881193.0 438
  98.000 1178219.0 106
  100.100 396040.0 36
  111.000 19802.0 2
  112.200 1148516.0 103
  114.400 118812.0 11
  131.000 34653.5 3
  141.900 891090.0 80
  148.300 1232674.5 111
  157.100 143564.5 13
//