MassBank Record: EQ362806

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Bromazepam; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: EQ362806
RECORD_TITLE: Bromazepam; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal) AC$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$SPLASH: splash10-053r-1930000000-b0f688a41f88a133b74b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0151 C4H2+ 1 50.0151 -1.03 51.0228 C4H3+ 1 51.0229 -2.09 52.0307 C4H4+ 1 52.0308 -0.61 53.0386 C4H5+ 1 53.0386 -0.12 54.0338 C3H4N+ 1 54.0338 -0.29 55.0416 C3H5N+ 1 55.0417 -0.74 63.0228 C5H3+ 1 63.0229 -2.64 65.0385 C5H5+ 1 65.0386 -0.56 67.0416 C4H5N+ 1 67.0417 -1.2 75.0228 C6H3+ 1 75.0229 -2.22 76.0305 C6H4+ 1 76.0308 -3.05 77.0383 C6H5+ 1 77.0386 -3.46 78.0338 C5H4N+ 1 78.0338 -0.71 78.0464 C6H6+ 1 78.0464 -0.66 79.0416 C5H5N+ 1 79.0417 -1.02 80.0494 C5H6N+ 1 80.0495 -0.94 81.0572 C5H7N+ 1 81.0573 -1.61 82.0286 C4H4NO+ 1 82.0287 -1.71 89.0384 C7H5+ 1 89.0386 -1.98 90.0338 C6H4N+ 1 90.0338 -0.06 90.0464 C7H6+ 1 90.0464 0.09 91.0415 C6H5N+ 1 91.0417 -1.54 92.0494 C6H6N+ 1 92.0495 -0.82 93.0571 C6H7N+ 1 93.0573 -1.94 95.0365 C5H5NO+ 1 95.0366 -0.9 95.0491 C6H7O+ 1 95.0491 -0.75 96.0443 C5H6NO+ 1 96.0444 -0.52 102.0465 C8H6+ 1 102.0464 0.57 103.0416 C7H5N+ 1 103.0417 -0.68 104.0494 C7H6N+ 1 104.0495 -0.63 105.0447 C6H5N2+ 1 105.0447 0.05 105.0573 C7H7N+ 1 105.0573 -0.29 107.0603 C6H7N2+ 1 107.0604 -0.7 110.0601 C6H8NO+ 1 110.06 0.09 111.0314 C5H5NO2+ 1 111.0315 -0.54 115.0416 C8H5N+ 1 115.0417 -0.87 115.0542 C9H7+ 1 115.0542 -0.49 116.0494 C8H6N+ 1 116.0495 -0.31 117.0446 C7H5N2+ 1 117.0447 -1.06 117.0572 C8H7N+ 1 117.0573 -1.03 119.0603 C7H7N2+ 1 119.0604 -0.71 124.0394 C6H6NO2+ 1 124.0393 0.77 127.0415 C9H5N+ 1 127.0417 -1.5 127.054 C10H7+ 1 127.0542 -1.47 128.0496 C9H6N+ 1 128.0495 0.97 128.0618 C10H8+ 1 128.0621 -1.89 129.0446 C8H5N2+ 1 129.0447 -0.66 129.0572 C9H7N+ 1 129.0573 -0.62 130.0526 C8H6N2+ 1 130.0525 0.08 130.0651 C9H8N+ 1 130.0651 -0.04 131.0603 C8H7N2+ 1 131.0604 -0.19 133.0521 C8H7NO+ 1 133.0522 -0.64 137.0471 C7H7NO2+ 1 137.0471 -0.51 138.0466 C11H6+ 1 138.0464 1.36 139.0541 C11H7+ 1 139.0542 -1.05 140.0492 C10H6N+ 1 140.0495 -2.18 141.0571 C10H7N+ 1 141.0573 -1.35 142.0524 C9H6N2+ 1 142.0525 -1.33 142.0653 C10H8N+ 1 142.0651 1.37 144.0444 C9H6NO+ 1 144.0444 -0.21 145.0645 C10H9O+ 1 145.0648 -2.08 146.0599 C9H8NO+ 1 146.06 -0.76 153.0572 C11H7N+ 1 153.0573 -0.53 154.0651 C11H8N+ 1 154.0651 -0.3 155.0603 C10H7N2+ 1 155.0604 -0.35 155.0729 C11H9N+ 1 155.073 -0.46 156.0681 C10H8N2+ 1 156.0682 -0.77 156.0808 C11H10N+ 1 156.0808 0.28 156.9648 C6H6Br+ 1 156.9647 0.52 157.076 C10H9N2+ 1 157.076 -0.16 158.0475 C9H6N2O+ 1 158.0475 0.48 161.0472 C9H7NO2+ 1 161.0471 0.44 162.0422 C8H6N2O2+ 1 162.0424 -0.8 164.0495 C12H6N+ 1 164.0495 0.27 165.0572 C12H7N+ 1 165.0573 -0.43 166.0651 C12H8N+ 1 166.0651 -0.21 166.949 C7H4Br+ 1 166.9491 -0.77 167.0607 C11H7N2+ 1 167.0604 1.95 167.0729 C12H9N+ 1 167.073 -0.24 167.9444 C6H3BrN+ 1 167.9443 0.19 168.0683 C11H8N2+ 1 168.0682 0.6 168.0806 C12H10N+ 1 168.0808 -0.93 169.0759 C11H9N2+ 1 169.076 -0.5 170.0598 C11H8NO+ 1 170.06 -1.59 172.9598 C6H6BrO+ 1 172.9597 0.67 179.0603 C12H7N2+ 1 179.0604 -0.42 180.0682 C12H8N2+ 1 180.0682 -0.28 181.0759 C12H9N2+ 1 181.076 -0.52 182.0838 C12H10N2+ 1 182.0838 -0.22 182.9551 C6H4BrN2+ 1 182.9552 -0.53 183.068 C12H9NO+ 1 183.0679 0.84 183.0791 C11H9N3+ 1 183.0791 -0.16 183.0918 C12H11N2+ 1 183.0917 0.63 183.9756 C7H7BrN+ 1 183.9756 -0.37 185.0707 C11H9N2O+ 1 185.0709 -1.08 191.0602 C13H7N2+ 1 191.0604 -1.07 192.0681 C13H8N2+ 1 192.0682 -0.62 193.0761 C13H9N2+ 1 193.076 0.13 193.96 C8H5BrN+ 1 193.96 -0.04 194.0713 C12H8N3+ 1 194.0713 -0.02 194.0838 C13H10N2+ 1 194.0838 -0.15 194.9679 C8H6BrN+ 1 194.9678 0.65 206.0712 C13H8N3+ 1 206.0713 -0.55 207.0791 C13H9N3+ 1 207.0791 0.15 208.0869 C13H10N3+ 1 208.0869 -0.07 208.9708 C8H6BrN2+ 1 208.9709 -0.22 209.0717 C13H9N2O+ 1 209.0709 3.73 209.0947 C13H11N3+ 1 209.0947 -0.04 209.9785 C8H7BrN2+ 1 209.9787 -1.06 210.0787 C13H10N2O+ 1 210.0788 -0.12 212.0579 C12H8N2O2+ 1 212.058 -0.51 214.0737 C12H10N2O2+ 1 214.0737 0.1 218.071 C14H8N3+ 1 218.0713 -1.3 220.9833 C10H8BrN+ 1 220.9835 -0.78 221.9423 C8H3BrN2O+ 1 221.9423 0.06 222.0657 C13H8N3O+ 1 222.0662 -2.15 231.9759 C11H7BrN+ 1 231.9756 0.96 232.9839 C11H8BrN+ 1 232.9835 2.01 233.9913 C11H9BrN+ 1 233.9913 0.22 236.0816 C14H10N3O+ 1 236.0818 -0.84 236.9656 C9H6BrN2O+ 1 236.9658 -0.72 243.9754 C12H7BrN+ 1 243.9756 -0.89 244.9835 C12H8BrN+ 1 244.9835 -0.05 246.9865 C11H8BrN2+ 1 246.9865 -0.23 258.9865 C12H8BrN2+ 1 258.9865 -0.06 259.9943 C12H9BrN2+ 1 259.9944 -0.35 261.0021 C12H10BrN2+ 1 261.0022 -0.37 285.997 C13H9BrN3+ 1 285.9974 -1.45 287.0045 C13H10BrN3+ 1 287.0053 -2.76 PK$NUM_PEAK: 129 PK$PEAK: m/z int. rel.int. 50.0151 319037.5 3 51.0228 331135.8 3 52.0307 275618.9 3 53.0386 1037333.4 12 54.0338 330632.9 3 55.0416 259577.2 3 63.0228 86585.7 1 65.0385 788230.8 9 67.0416 310956 3 75.0228 86207.5 1 76.0305 334556.2 3 77.0383 616177.6 7 78.0338 3621001.2 43 78.0464 3049180.2 36 79.0416 3119976.2 37 80.0494 14128376 168 81.0572 211503.7 2 82.0286 92292.2 1 89.0384 338906.1 4 90.0338 270149.4 3 90.0464 678908.5 8 91.0415 102100.1 1 92.0494 448228.7 5 93.0571 256838 3 95.0365 1455572.9 17 95.0491 621404 7 96.0443 8456979 100 102.0465 224549.7 2 103.0416 676091.4 8 104.0494 20970160 250 105.0447 2581423.5 30 105.0573 17444158 207 107.0603 899892.3 10 110.0601 562248.1 6 111.0314 167826.7 2 115.0416 276133.1 3 115.0542 106972.9 1 116.0494 287540.5 3 117.0446 433806.8 5 117.0572 311417.5 3 119.0603 177252 2 124.0394 213487 2 127.0415 172674.4 2 127.054 84340.4 1 128.0496 367425.8 4 128.0618 357619.3 4 129.0446 314832.3 3 129.0572 2124089.5 25 130.0526 2976291.8 35 130.0651 14814004 176 131.0603 7840094 93 133.0521 877722.2 10 137.0471 297895.5 3 138.0466 105338.8 1 139.0541 379056.7 4 140.0492 646233.6 7 141.0571 442392.8 5 142.0524 334635.5 3 142.0653 446025.7 5 144.0444 409742.5 4 145.0645 159963.5 1 146.0599 327578.9 3 153.0572 977596.8 11 154.0651 19645172 234 155.0603 2561886.5 30 155.0729 4637897 55 156.0681 815518.3 9 156.0808 466515.5 5 156.9648 328449.5 3 157.076 2107417 25 158.0475 95183.5 1 161.0472 505361.3 6 162.0422 1258663 15 164.0495 717387.1 8 165.0572 2993482 35 166.0651 3271628.5 39 166.949 209125.8 2 167.0607 98113.4 1 167.0729 1461729.4 17 167.9444 249555.9 2 168.0683 941284.1 11 168.0806 436075.7 5 169.0759 3986000.5 47 170.0598 451978.7 5 172.9598 245480 2 179.0603 8657051 103 180.0682 6206592 73 181.0759 83795808 999 182.0838 68278896 814 182.9551 949948 11 183.068 374566.5 4 183.0791 93678.6 1 183.0918 379733.5 4 183.9756 11106179 132 185.0707 584196.8 6 191.0602 959651.9 11 192.0681 5806439 69 193.0761 4554995 54 193.96 409208.1 4 194.0713 1020475 12 194.0838 318568.7 3 194.9679 192463.9 2 206.0712 708121.4 8 207.0791 17604840 209 208.0869 46299496 551 208.9708 7897179.5 94 209.0717 450207.1 5 209.0947 5081678.5 60 209.9785 426676.1 5 210.0787 331305.9 3 212.0579 1150633.4 13 214.0737 388773.7 4 218.071 313129.1 3 220.9833 317120.9 3 221.9423 420100.7 5 222.0657 111369.3 1 231.9759 594924.1 7 232.9839 184285.7 2 233.9913 175315.2 2 236.0816 366307 4 236.9656 267990.8 3 243.9754 400318.8 4 244.9835 2925776.2 34 246.9865 86634.3 1 258.9865 37456880 446 259.9943 13752627 163 261.0021 552726 6 285.997 674653 8 287.0045 89465.5 1 //