ACCESSION: MSBNK-Keio_Univ-KO000723
RECORD_TITLE: Ethionamide; 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 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 50 V

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

PK$SPLASH: splash10-0a4i-9000000000-78e21f4e886c1dbc2f13
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  33.000 168317.0 31
  58.200 5376243.0 999
  59.900 29703.0 6
  75.200 158416.0 29
  78.800 198020.0 37
  82.000 29703.0 6
  90.200 39604.0 7
  106.500 39604.0 7
  116.800 84158.5 16
  149.500 29703.0 6
  151.000 14851.5 3
//