ACCESSION: MSBNK-Metabolon-MT000102
RECORD_TITLE: Methionine; LC-ESI-IT; MS2; m/z: 148.2; [M-H]-
DATE: 2016.01.19 (Created 2009.08.07, modified 2012.10.30)
AUTHORS: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
LICENSE: CC BY-NC-ND
COPYRIGHT: Copyright (C) 2003-2009 Metabolon, Inc.

CH$NAME: Methionine
CH$COMPOUND_CLASS: Natural Product; Amino acids
CH$FORMULA: C₅H₁₁NO₂S
CH$EXACT_MASS: 149.05105
CH$SMILES: NC(CCSC)C(O)=O
CH$IUPAC: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
CH$LINK: CAS 63-68-3
CH$LINK: HMDB HMDB00696
CH$LINK: KEGG C00073
CH$LINK: INCHIKEY FFEARJCKVFRZRR-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9020821

AC$INSTRUMENT: LTQ XL, Thermo Finnigan
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 148.2
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-0udi-1900000000-ce17a3e11ac74608abf5
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  57.2 0.3 3
  61.0 0.2 2
  62.3 0.2 2
  71.2 0.9 9
  75.2 8.3 83
  80.0 0.2 2
  82.1 0.6 6
  84.2 0.2 2
  85.1 0.6 6
  86.1 0.3 3
  87.1 0.9 9
  89.2 3.7 37
  92.1 0.5 5
  97.1 0.3 3
  98.2 0.8 8
  99.1 5.1 51
  100.1 100.0 999
  101.1 0.6 6
  102.2 0.5 5
  103.1 1.3 13
  104.2 1.0 10
  105.2 1.7 17
  107.0 0.2 2
  114.0 0.2 2
  115.2 1.0 10
  116.2 0.7 7
  119.1 0.3 3
  120.1 1.8 18
  121.0 0.9 9
  129.1 1.5 15
  129.8 0.6 6
  130.2 0.4 4
  133.2 0.5 5
  134.3 0.4 4
  147.9 0.6 6
  148.3 0.6 6
  149.2 0.3 3
//