ACCESSION: MSBNK-Eawag-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
//
