ACCESSION: MSBNK-Eawag-EQ369504
RECORD_TITLE: Ronidazole; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3695

CH$NAME: Ronidazole
CH$NAME: (1-methyl-5-nitroimidazol-2-yl)methyl carbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₈N₄O₄
CH$EXACT_MASS: 200.05455
CH$SMILES: CN1C(=CN=C1COC(=O)N)[N+](=O)[O-]
CH$IUPAC: InChI=1S/C6H8N4O4/c1-9-4(3-14-6(7)11)8-2-5(9)10(12)13/h2H,3H2,1H3,(H2,7,11)
CH$LINK: CAS 7681-76-7
CH$LINK: PUBCHEM CID:5094
CH$LINK: INCHIKEY PQFRTXSWDXZRRS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4915
CH$LINK: COMPTOX DTXSID6045400

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
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 35000
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 2.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 201.0615
MS$FOCUSED_ION: PRECURSOR_M/Z 201.0618
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-0a4i-9300000000-1fae1ed118919a02a89c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0339 C3H4N+ 1 54.0338 1.38
  55.0417 C3H5N+ 1 55.0417 0.9
  66.0339 C4H4N+ 1 66.0338 0.67
  67.0417 C4H5N+ 1 67.0417 0.44
  71.024 C2H3N2O+ 1 71.024 0.58
  72.008 C2H2NO2+ 1 72.008 0.21
  81.0448 C4H5N2+ 1 81.0447 0.93
  82.0526 C4H6N2+ 1 82.0525 0.61
  94.0526 C5H6N2+ 1 94.0525 1.07
  110.0476 C5H6N2O+ 1 110.0475 0.96
  140.0456 C5H6N3O2+ 1 140.0455 0.91
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  54.0339 4534252 92
  55.0417 48986076 999
  66.0339 112230.8 2
  67.0417 1260002.9 25
  71.024 653717.4 13
  72.008 515815.6 10
  81.0448 339520.6 6
  82.0526 1871003.9 38
  94.0526 2376113.5 48
  110.0476 3637845.8 74
  140.0456 17271596 352
//