ACCESSION: MSBNK-Eawag-EA019711
RECORD_TITLE: Metronidazole; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [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
CH$LINK: COMPTOX DTXSID2020892

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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$SPLASH: splash10-004i-0900000000-5ebb32a580e1f5d00170
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0369 C2H4N2+ 1 56.0369 -0.17
  81.0446 C4H5N2+ 1 81.0447 -1.17
  82.0526 C4H6N2+ 1 82.0525 0.25
  98.0474 C4H6N2O+ 1 98.0475 -0.15
  111.0427 C4H5N3O+ 1 111.0427 0.15
  128.0455 C4H6N3O2+ 1 128.0455 0.29
  172.0716 C6H10N3O3+ 1 172.0717 -0.16
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  56.0369 69027.7 15
  81.0446 7749.7 1
  82.0526 190493.1 43
  98.0474 134226.3 30
  111.0427 152967.6 34
  128.0455 4375286.4 999
  172.0716 218431.6 49
//