ACCESSION: MSBNK-Athens_Univ-AU107101
RECORD_TITLE: Ronidazole; LC-ESI-QTOF; MS2; CE: Ramp 18.0-27.1 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 1071

CH$NAME: Ronidazole
CH$NAME: (1-methyl-5-nitroimidazol-2-yl)methyl carbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₈N₄O₄
CH$EXACT_MASS: 200.0546
CH$SMILES: Cn1c(cnc1COC(=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$INSTRUMENT: Bruker maXis Impact
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 18.0-27.1 eV
AC$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$FOCUSED_ION: BASE_PEAK 79.0209
MS$FOCUSED_ION: PRECURSOR_M/Z 201.0618
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$SPLASH: splash10-052f-4900000000-766cbe1845af3a9bafbe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0333 C3H4N+ 1 54.0338 -10.28
  55.0412 C3H5N+ 1 55.0417 -7.64
  60.0545 CH6N3+ 1 60.0556 -19.04
  67.0411 C4H5N+ 1 67.0417 -7.91
  71.0236 C2H3N2O+ 1 71.024 -5.9
  72.0076 C2H2NO2+ 2 72.008 -5.07
  82.0517 C4H6N2+ 2 82.0525 -9.87
  94.0529 C5H6N2+ 2 94.0525 3.83
  110.049 C5H6N2O+ 2 110.0475 13.77
  140.046 C5H6N3O2+ 1 140.0455 3.84
  141.0484 C5H7N3O2+ 1 141.0533 -34.51
  157.0704 C5H9N4O2+ 1 157.072 -10.33
  158.0561 C5H8N3O3+ 1 158.056 0.27
  172.0716 C4H8N6O2+ 1 172.0703 7.12
  181.0734 C2H9N6O4+ 1 181.068 29.88
  201.0644 C6H9N4O4+ 1 201.0618 12.63
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  54.0333 3840 63
  55.0412 31640 523
  60.0545 396 6
  67.0411 584 9
  71.0236 504 8
  72.0076 424 7
  82.0517 960 15
  94.0529 444 7
  110.049 1788 29
  140.046 60404 999
  141.0484 3852 63
  157.0704 340 5
  158.0561 1072 17
  172.0716 792 13
  181.0734 3736 61
  201.0644 352 5
//