MassBank Record: EQ362802

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Bromazepam; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: EQ362802
RECORD_TITLE: Bromazepam; LC-ESI-QFT; MS2; CE: 30; 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 3628

CH$NAME: Bromazepam CH$NAME: 7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H10BrN3O CH$EXACT_MASS: 315.00072 CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)Br)C(=N1)C3=CC=CC=N3 CH$IUPAC: InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19) CH$LINK: CAS 1812-30-2 CH$LINK: PUBCHEM CID:2441 CH$LINK: INCHIKEY VMIYHDSEFNYJSL-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2347 CH$LINK: COMPTOX DTXSID40171081
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal) AC$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 7.0 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 316.0073 MS$FOCUSED_ION: PRECURSOR_M/Z 316.008 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$SPLASH: splash10-014i-0029000000-4b93291583996cb3cbda PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 80.0494 C5H6N+ 1 80.0495 -1.19 96.0444 C5H6NO+ 1 96.0444 -0.21 105.0447 C6H5N2+ 1 105.0447 -0.42 106.0286 C6H4NO+ 1 106.0287 -1.13 107.0602 C6H7N2+ 1 107.0604 -1.63 124.0393 C6H6NO2+ 1 124.0393 -0.12 133.0522 C8H7NO+ 1 133.0522 0.26 182.0838 C12H10N2+ 1 182.0838 -0.11 183.9756 C7H7BrN+ 1 183.9756 -0.26 208.0866 C13H10N3+ 1 208.0869 -1.75 209.0948 C13H11N3+ 1 209.0947 0.1 210.0787 C13H10N2O+ 1 210.0788 -0.4 211.9705 C8H7BrNO+ 1 211.9706 -0.44 236.0816 C14H10N3O+ 1 236.0818 -0.84 237.0897 C14H11N3O+ 1 237.0897 0.28 258.9866 C12H8BrN2+ 1 258.9865 0.17 259.9942 C12H9BrN2+ 1 259.9944 -0.58 261.0021 C12H10BrN2+ 1 261.0022 -0.14 286.9816 C13H8BrN2O+ 1 286.9815 0.45 287.0054 C13H10BrN3+ 1 287.0053 0.66 288.013 C13H11BrN3+ 1 288.0131 -0.33 297.997 C14H9BrN3+ 1 297.9974 -1.6 316.0078 C14H11BrN3O+ 1 316.008 -0.73 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 80.0494 4013842 10 96.0444 624294.9 1 105.0447 428882.2 1 106.0286 459998.6 1 107.0602 445814.5 1 124.0393 1516172.1 3 133.0522 545988.8 1 182.0838 10045167 25 183.9756 4918464.5 12 208.0866 1520386.5 3 209.0948 22461488 58 210.0787 441106.8 1 211.9705 1360613.9 3 236.0816 469109.9 1 237.0897 1537649 3 258.9866 1699633.4 4 259.9942 2150748.8 5 261.0021 19269110 49 286.9816 429205.6 1 287.0054 766387.8 1 288.013 66116520 170 297.997 643594 1 316.0078 386472512 999 //