ACCESSION: MSBNK-Athens_Univ-AU106901
RECORD_TITLE: Metronidazole; LC-ESI-QTOF; MS2; CE: Ramp 17.0-25.5 eV; R=35000; [M+H]+
DATE: 2015.07.05
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1069

CH$NAME: Metronidazole
CH$NAME: 2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₉N₃O₃
CH$EXACT_MASS: 171.0644
CH$SMILES: Cc1ncc(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$LINK: KEGG C07203
CH$LINK: PUBCHEM CID:4173
CH$LINK: INCHIKEY VAOCPAMSLUNLGC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4029
CH$LINK: COMPTOX DTXSID2020892

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 17.0-25.5 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 172.0724
MS$FOCUSED_ION: PRECURSOR_M/Z 172.0717
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.8.1

PK$SPLASH: splash10-004i-1900000000-659f2bbb83f8ef5a85d1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  45.0338 C2H5O+ 2 45.0335 6.19
  56.0364 C2H4N2+ 1 56.0369 -8.91
  60.0552 CH6N3+ 2 60.0556 -7.39
  82.0524 C4H6N2+ 2 82.0525 -1.82
  97.0398 C4H5N2O+ 1 97.0396 1.97
  98.0466 C4H6N2O+ 1 98.0475 -9.02
  111.0417 C4H5N3O+ 2 111.0427 -8.94
  128.0458 C4H6N3O2+ 2 128.0455 2.4
  130.0498 C5H8NO3+ 1 130.0499 -0.77
  172.0722 C6H10N3O3+ 1 172.0717 3.04
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  45.0338 2836 33
  56.0364 5100 60
  60.0552 912 10
  82.0524 3272 38
  97.0398 476 5
  98.0466 1364 16
  111.0417 2168 25
  128.0458 84720 999
  130.0498 672 7
  172.0722 24084 283
//