MassBank Record: KO000720



 Ethionamide; LC-ESI-QQ; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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 //