ACCESSION: MSBNK-Keio_Univ-KO000719
RECORD_TITLE: Ethionamide; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-014i-0900000000-66bf96cc96715b3d5326
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  59.100 252475.5 3
  73.100 64356.5 1
  90.700 19802.0 1
  96.900 460396.5 5
  100.900 39604.0 1
  102.700 59406.0 1
  105.000 44554.5 1
  120.700 39604.0 1
  128.800 1801982.0 18
  132.600 321782.5 3
  148.900 79208.0 1
  165.200 100579308.5 999
//