MassBank Record: AU107001



 Ternidazole; LC-ESI-QTOF; MS2; CE: Ramp 17.5-26.2 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 methanol:water 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 //

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