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MassBank Record: KO003378

Metronidazole; LC-ESI-QQ; MS2; CE:20 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO003378
RECORD_TITLE: Metronidazole; LC-ESI-QQ; MS2; CE:20 V; [M+H]+
DATE: 2016.01.19 (Created 2007.09.04, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID M033

CH$NAME: Metronidazole
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H9N3O3
CH$EXACT_MASS: 171.06439
CH$SMILES: OCCn(c(C)1)c(cn1)[N+1]([O-1])=O
CH$IUPAC: InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3
CH$LINK: KEGG D00409
CH$LINK: INCHIKEY VAOCPAMSLUNLGC-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2020892

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 172
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-1900000000-2a218e19a8fadb9c66d6
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  36.000 34653.5 2
  45.100 148515.0 10
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//

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