ACCESSION: MSBNK-Keio_Univ-KO000720
RECORD_TITLE: Ethionamide; LC-ESI-QQ; MS2; CE:20 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 E012

CH$NAME: Ethionamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₁₀N₂S
CH$EXACT_MASS: 166.05647
CH$SMILES: CCc(n1)cc(cc1)C(N)=S
CH$IUPAC: InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)
CH$LINK: CAS 536-33-4
CH$LINK: KEGG C07665
CH$LINK: NIKKAJI J2.066D
CH$LINK: PUBCHEM SID:9867
CH$LINK: INCHIKEY AEOCXXJPGCBFJA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0020577

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 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 165
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-1900000000-afd158837fc707e8fb01
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  33.100 103960.5 4
  57.100 24752.5 1
  58.100 1613863.0 63
  59.200 272277.5 11
  72.800 207921.0 8
  75.300 29703.0 1
  79.100 94059.5 4
  85.100 519802.5 20
  92.000 29703.0 1
  97.200 475248.0 19
  102.700 39604.0 2
  105.100 24752.5 1
  106.300 272277.5 11
  114.800 14851.5 1
  121.400 44554.5 2
  128.700 193069.5 8
  136.500 14851.5 1
  148.800 544555.0 21
  150.100 163366.5 6
  164.200 24752.5 1
  165.200 25415867.0 999
//