MassBank Record: EA019707



 Metronidazole; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA019707
RECORD_TITLE: Metronidazole; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 197

CH$NAME: Metronidazole CH$NAME: 2-Methyl-5-nitroimidazole-1-ethanol CH$NAME: 2-(2-methyl-5-nitro-1-imidazolyl)ethanol CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H9N3O3 CH$EXACT_MASS: 171.0644 CH$SMILES: CC1=NC=C(N1CCO)[N+]([O-])=O CH$IUPAC: InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3 CH$LINK: CAS 443-48-1 CH$LINK: CHEBI 6909 CH$LINK: KEGG D00409 CH$LINK: PUBCHEM CID:4173 CH$LINK: INCHIKEY VAOCPAMSLUNLGC-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4029
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 2.1 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 172.072 MS$FOCUSED_ION: PRECURSOR_M/Z 172.0717 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-004i-5900000000-2da8a7b45537f9063220 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0369 C2H4N2+ 1 56.0369 -0.88 69.0447 C3H5N2+ 1 69.0447 -0.65 81.0448 C4H5N2+ 1 81.0447 0.81 82.0525 C4H6N2+ 1 82.0525 -0.24 83.0603 C4H7N2+ 1 83.0604 -1.14 98.0474 C4H6N2O+ 1 98.0475 -0.45 111.0426 C4H5N3O+ 1 111.0427 -0.57 128.0455 C4H6N3O2+ 1 128.0455 0.13 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 56.0369 78549.2 91 69.0447 11500.5 13 81.0448 53496.6 62 82.0525 364515.7 422 83.0603 30616.2 35 98.0474 220289.7 255 111.0426 282458.9 327 128.0455 861308.4 999 //