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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)

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
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 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
//

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