MassBank Record: KO000722



 Ethionamide; LC-ESI-QQ; MS2; CE:40 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000722
RECORD_TITLE: Ethionamide; LC-ESI-QQ; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 165 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4i-9000000000-10fa8785304c67e3f37c PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 33.300 267327.0 36 58.000 7425750.0 999 59.300 39604.0 5 75.200 183168.5 25 78.700 371287.5 50 91.700 29703.0 4 92.300 19802.0 3 96.600 19802.0 3 106.300 217822.0 29 117.300 24752.5 3 148.900 34653.5 5 149.900 49505.0 7 //