MassBank Record: KO000721



 Ethionamide; LC-ESI-QQ; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000721
RECORD_TITLE: Ethionamide; LC-ESI-QQ; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 165 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4i-9200000000-dcd5e9f885fdaa4b6be0 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 33.200 321782.5 54 58.000 5985154.5 999 59.300 168317.0 28 72.900 138614.0 23 75.200 128713.0 21 79.100 297030.0 50 85.300 123762.5 21 91.200 103960.5 17 93.000 34653.5 6 97.200 173267.5 29 100.800 19802.0 3 106.100 1044555.5 174 132.700 14851.5 2 148.700 123762.5 21 149.300 217822.0 36 150.000 217822.0 36 165.100 648515.5 108 //