MassBank Record: EQ362853

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Bromazepam; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]-
Mass Spectrum
Chemical Structure
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ACCESSION: EQ362853
RECORD_TITLE: Bromazepam; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]-
DATE: 2015.08.26
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 NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal) AC$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$FOCUSED_ION: BASE_PEAK 178.9775 MS$FOCUSED_ION: PRECURSOR_M/Z 313.9934 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$SPLASH: splash10-002r-6090000000-f5e0ef1096bea72d5c89 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 78.9189 Br- 1 78.9189 -0.07 92.0505 C6H6N- 1 92.0506 -1.23 270.9876 C13H8BrN2- 1 270.9876 -0.2 285.9749 C13H7BrN2O- 1 285.9747 0.65 286.9825 C13H8BrN2O- 1 286.9825 -0.13 311.9777 C14H7BrN3O- 1 311.9778 -0.41 313.9928 C14H9BrN3O- 1 313.9934 -2.22 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 78.9189 514437.4 753 92.0505 1949.3 2 270.9876 3659.2 5 285.9749 681762.9 999 286.9825 28358.9 41 311.9777 2754.2 4 313.9928 3476.4 5 //