MassBank Record: MSBNK-Keio_Univ-KO003379
ACCESSION: MSBNK-Keio_Univ-KO003379
RECORD_TITLE: Metronidazole; LC-ESI-QQ; MS2; CE:30 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 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 172
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-003r-9500000000-ed02acd36b190c189cc9
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
40.800 19802.0 3
42.900 133663.5 21
45.100 440594.5 71
54.900 84158.5 14
56.300 301980.5 48
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99.000 54455.5 9
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172.000 34653.5 6
//