ACCESSION: MSBNK-Athens_Univ-AU107001
RECORD_TITLE: Ternidazole; LC-ESI-QTOF; MS2; CE: Ramp 17.5-26.2 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 1070

CH$NAME: Ternidazole
CH$NAME: 3-(2-methyl-5-nitroimidazol-1-yl)propan-1-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₁₁N₃O₃
CH$EXACT_MASS: 185.0800
CH$SMILES: Cc1ncc(n1CCCO)[N+](=O)[O-]
CH$IUPAC: InChI=1S/C7H11N3O3/c1-6-8-5-7(10(12)13)9(6)3-2-4-11/h5,11H,2-4H2,1H3
CH$LINK: CAS 1077-93-6
CH$LINK: PUBCHEM CID:68944
CH$LINK: INCHIKEY DUOHVNSMLSPTMI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 62169
CH$LINK: COMPTOX DTXSID60862525

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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 17.5-26.2 eV
AC$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 4.4 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$FOCUSED_ION: BASE_PEAK 186.0878
MS$FOCUSED_ION: PRECURSOR_M/Z 186.0873
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$SPLASH: splash10-004i-1900000000-9aa13e176c257c2e7ee5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0363 C2H4N2+ 1 56.0369 -11.23
  57.0205 C2H3NO+ 1 57.0209 -6.93
  59.0489 C3H7O+ 2 59.0491 -4.76
  60.0438 C2H6NO+ 1 60.0444 -10.16
  82.0523 C4H6N2+ 2 82.0525 -2.92
  98.0475 C4H6N2O+ 1 98.0475 0.77
  111.0437 C6H7O2+ 2 111.0441 -3.38
  128.0454 C4H6N3O2+ 2 128.0455 -0.1
  130.0498 C5H8NO3+ 1 130.0499 -0.3
  186.0877 C7H12N3O3+ 1 186.0873 1.84
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  56.0363 5568 44
  57.0205 936 7
  59.0489 4768 37
  60.0438 784 6
  82.0523 5504 43
  98.0475 1540 12
  111.0437 1876 14
  128.0454 126268 999
  130.0498 676 5
  186.0877 27364 216
//