MassBank Record: EQ362803

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Bromazepam; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: EQ362803
RECORD_TITLE: Bromazepam; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal) AC$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$FOCUSED_ION: BASE_PEAK 316.0073 MS$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$SPLASH: splash10-05o0-0492000000-035f589c482b481c5152 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 78.0337 C5H4N+ 1 78.0338 -1.22 80.0494 C5H6N+ 1 80.0495 -0.94 96.0443 C5H6NO+ 1 96.0444 -0.63 104.0495 C7H6N+ 1 104.0495 0.04 105.0447 C6H5N2+ 1 105.0447 -0.33 105.0573 C7H7N+ 1 105.0573 -0.29 106.0287 C6H4NO+ 1 106.0287 -0.38 107.0603 C6H7N2+ 1 107.0604 -0.6 110.0601 C6H8NO+ 1 110.06 1 119.0604 C7H7N2+ 1 119.0604 0.3 124.0393 C6H6NO2+ 1 124.0393 -0.04 131.0603 C8H7N2+ 1 131.0604 -0.19 133.0522 C8H7NO+ 1 133.0522 -0.34 135.0551 C7H7N2O+ 1 135.0553 -1.03 181.0759 C12H9N2+ 1 181.076 -0.58 182.0838 C12H10N2+ 1 182.0838 -0.05 183.9756 C7H7BrN+ 1 183.9756 -0.21 192.0679 C13H8N2+ 1 192.0682 -1.4 193.0761 C13H9N2+ 1 193.076 0.34 193.96 C8H5BrN+ 1 193.96 0.12 194.0837 C13H10N2+ 1 194.0838 -0.72 197.9551 C7H5BrNO+ 1 197.9549 1.05 207.0793 C13H9N3+ 1 207.0791 0.83 208.0869 C13H10N3+ 1 208.0869 0.08 208.9709 C8H6BrN2+ 1 208.9709 0.02 209.0947 C13H11N3+ 1 209.0947 -0.09 209.9786 C8H7BrN2+ 1 209.9787 -0.63 210.0787 C13H10N2O+ 1 210.0788 -0.12 211.9705 C8H7BrNO+ 1 211.9706 -0.11 236.0817 C14H10N3O+ 1 236.0818 -0.5 237.0896 C14H11N3O+ 1 237.0897 -0.1 243.9761 C12H7BrN+ 1 243.9756 1.73 244.9835 C12H8BrN+ 1 244.9835 -0.05 258.9865 C12H8BrN2+ 1 258.9865 -0.18 259.9944 C12H9BrN2+ 1 259.9944 -0.01 261.0021 C12H10BrN2+ 1 261.0022 -0.14 270.9864 C13H8BrN2+ 1 270.9865 -0.5 285.9971 C13H9BrN3+ 1 285.9974 -1.35 286.9813 C13H8BrN2O+ 1 286.9815 -0.49 287.005 C13H10BrN3+ 1 287.0053 -0.73 288.013 C13H11BrN3+ 1 288.0131 -0.33 288.9972 C13H10BrN2O+ 1 288.9971 0.38 297.9969 C14H9BrN3+ 1 297.9974 -1.8 298.9811 C14H8BrN2O+ 1 298.9815 -1.31 316.0079 C14H11BrN3O+ 1 316.008 -0.25 PK$NUM_PEAK: 45 PK$PEAK: m/z int. rel.int. 78.0337 1348242.5 13 80.0494 19238534 192 96.0443 4885411 48 104.0495 184423 1 105.0447 1222019.4 12 105.0573 466040 4 106.0287 926894.8 9 107.0603 1693219.8 16 110.0601 428742.2 4 119.0604 578905.2 5 124.0393 3265957.2 32 131.0603 643914.1 6 133.0522 3199891.8 32 135.0551 682167.3 6 181.0759 2292099.8 22 182.0838 86455216 865 183.9756 27711324 277 192.0679 781253.7 7 193.0761 511203.4 5 193.96 249879.5 2 194.0837 556452 5 197.9551 109078.8 1 207.0793 241067.6 2 208.0869 14363579 143 208.9709 5537144.5 55 209.0947 99796632 999 209.9786 215980.5 2 210.0787 1911467.1 19 211.9705 3497681 35 236.0817 1021700.9 10 237.0896 1960361.9 19 243.9761 101981.2 1 244.9835 501119.1 5 258.9865 6145511.5 61 259.9944 18568352 185 261.0021 61991572 620 270.9864 1788734 17 285.9971 460055.4 4 286.9813 1183633.2 11 287.005 1820605.1 18 288.013 53784504 538 288.9972 266533.2 2 297.9969 862164.1 8 298.9811 106013.1 1 316.0079 72125856 722 //