MassBank Record: KO000723



 Ethionamide; LC-ESI-QQ; MS2; CE:50 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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 //