ACCESSION: MSBNK-Eawag-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
//