ACCESSION: MSBNK-Eawag-EQ362805
RECORD_TITLE: Bromazepam; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-053r-1960000000-4f105348e7e7804313ce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -2.09
53.0385 C4H5+ 1 53.0386 -0.69
65.0386 C5H5+ 1 65.0386 0.67
77.0384 C6H5+ 1 77.0386 -2.03
78.0337 C5H4N+ 1 78.0338 -0.97
78.0463 C6H6+ 1 78.0464 -0.92
79.0416 C5H5N+ 1 79.0417 -0.77
80.0494 C5H6N+ 1 80.0495 -0.94
92.0494 C6H6N+ 1 92.0495 -0.5
93.0573 C6H7N+ 1 93.0573 -0.11
95.0365 C5H5NO+ 1 95.0366 -0.48
96.0443 C5H6NO+ 1 96.0444 -0.52
103.0416 C7H5N+ 1 103.0417 -0.88
104.0494 C7H6N+ 1 104.0495 -0.82
105.0447 C6H5N2+ 1 105.0447 0.15
105.0573 C7H7N+ 1 105.0573 -0.29
107.0603 C6H7N2+ 1 107.0604 -0.7
110.06 C6H8NO+ 1 110.06 -0.37
117.0446 C7H5N2+ 1 117.0447 -1.15
119.0604 C7H7N2+ 1 119.0604 0.21
124.0394 C6H6NO2+ 1 124.0393 0.77
129.0572 C9H7N+ 1 129.0573 -0.78
130.0526 C8H6N2+ 1 130.0525 0.7
130.0651 C9H8N+ 1 130.0651 -0.27
131.0603 C8H7N2+ 1 131.0604 -0.34
133.0522 C8H7NO+ 1 133.0522 -0.34
154.0651 C11H8N+ 1 154.0651 -0.43
155.0601 C10H7N2+ 1 155.0604 -1.45
155.0729 C11H9N+ 1 155.073 -0.46
156.0679 C10H8N2+ 1 156.0682 -1.79
156.9643 C6H6Br+ 1 156.9647 -2.48
157.076 C10H9N2+ 1 157.076 -0.48
162.0421 C8H6N2O2+ 1 162.0424 -1.91
165.0572 C12H7N+ 1 165.0573 -0.55
166.0652 C12H8N+ 1 166.0651 0.27
167.073 C12H9N+ 1 167.073 0.59
168.0682 C11H8N2+ 1 168.0682 0.06
168.081 C12H10N+ 1 168.0808 1.33
169.076 C11H9N2+ 1 169.076 -0.44
179.0603 C12H7N2+ 1 179.0604 -0.47
180.0681 C12H8N2+ 1 180.0682 -0.44
181.076 C12H9N2+ 1 181.076 -0.25
182.0838 C12H10N2+ 1 182.0838 -0.22
182.9548 C6H4BrN2+ 1 182.9552 -2.33
183.0679 C12H9NO+ 1 183.0679 0.24
183.0792 C11H9N3+ 1 183.0791 0.77
183.0913 C12H11N2+ 1 183.0917 -1.83
183.9755 C7H7BrN+ 1 183.9756 -0.48
191.0603 C13H7N2+ 1 191.0604 -0.34
192.0681 C13H8N2+ 1 192.0682 -0.57
193.076 C13H9N2+ 1 193.076 -0.02
193.96 C8H5BrN+ 1 193.96 0.32
194.071 C12H8N3+ 1 194.0713 -1.41
194.0839 C13H10N2+ 1 194.0838 0.36
194.9681 C8H6BrN+ 1 194.9678 1.47
207.0791 C13H9N3+ 1 207.0791 0.2
208.0869 C13H10N3+ 1 208.0869 -0.07
208.9709 C8H6BrN2+ 1 208.9709 -0.13
209.0947 C13H11N3+ 1 209.0947 -0.09
209.9786 C8H7BrN2+ 1 209.9787 -0.53
210.0787 C13H10N2O+ 1 210.0788 -0.12
211.9706 C8H7BrNO+ 1 211.9706 0.18
212.0577 C12H8N2O2+ 2 212.058 -1.6
214.0738 C12H10N2O2+ 1 214.0737 0.47
218.071 C14H8N3+ 1 218.0713 -1.12
220.9829 C10H8BrN+ 1 220.9835 -2.41
222.0662 C13H8N3O+ 1 222.0662 0.19
231.9762 C11H7BrN+ 1 231.9756 2.38
233.9914 C11H9BrN+ 1 233.9913 0.52
236.082 C14H10N3O+ 1 236.0818 0.6
236.9656 C9H6BrN2O+ 1 236.9658 -0.77
243.9762 C12H7BrN+ 1 243.9756 2.39
244.9834 C12H8BrN+ 1 244.9835 -0.42
258.9866 C12H8BrN2+ 1 258.9865 0.05
259.9943 C12H9BrN2+ 1 259.9944 -0.12
261.0021 C12H10BrN2+ 1 261.0022 -0.49
270.9863 C13H8BrN2+ 1 270.9865 -0.84
271.9815 C12H7BrN3+ 1 271.9818 -1.09
285.9971 C13H9BrN3+ 1 285.9974 -1
286.9812 C13H8BrN2O+ 1 286.9815 -0.7
287.0053 C13H10BrN3+ 1 287.0053 0.24
288.0133 C13H11BrN3+ 1 288.0131 0.6
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
51.0228 181011.8 1
53.0385 578115.2 4
65.0386 387211.9 2
77.0384 208339.8 1
78.0337 2772437.8 20
78.0463 1008811.7 7
79.0416 1600780.9 11
80.0494 17746640 130
92.0494 503719.4 3
93.0573 189431.3 1
95.0365 636839 4
96.0443 7648132 56
103.0416 190911.1 1
104.0494 8646891 63
105.0447 2449785.5 18
105.0573 15425887 113
107.0603 1467349.6 10
110.06 809556.4 5
117.0446 438960.5 3
119.0604 276418.2 2
124.0394 615395.6 4
129.0572 727022.4 5
130.0526 1544489 11
130.0651 6190063.5 45
131.0603 6943822.5 51
133.0522 2106893.5 15
154.0651 5205330.5 38
155.0601 667659.2 4
155.0729 3119948.2 23
156.0679 416675 3
156.9643 330600.2 2
157.076 1268410.2 9
162.0421 520633.4 3
165.0572 1508062.6 11
166.0652 604023.1 4
167.073 762274.1 5
168.0682 303970.5 2
168.081 598664.3 4
169.076 3973924.5 29
179.0603 2892282.5 21
180.0681 2960088 21
181.076 47471412 350
182.0838 135353296 999
182.9548 349995.9 2
183.0679 189494.7 1
183.0792 192211.8 1
183.0913 248269.2 1
183.9755 25229304 186
191.0603 207468.6 1
192.0681 5933295.5 43
193.076 6083900.5 44
193.96 549201.5 4
194.071 699333.2 5
194.0839 600374.9 4
194.9681 231218.7 1
207.0791 6827853 50
208.0869 70561128 520
208.9709 12023038 88
209.0947 27361438 201
209.9786 542982.2 4
210.0787 916118.9 6
211.9706 274408.2 2
212.0577 326420.9 2
214.0738 474510.2 3
218.071 198808.4 1
220.9829 393847.8 2
222.0662 228195.1 1
231.9762 439040.9 3
233.9914 350582.6 2
236.082 981740.1 7
236.9656 527276.2 3
243.9762 634990.8 4
244.9834 4086493.5 30
258.9866 28181362 207
259.9943 35555292 262
261.0021 4983136.5 36
270.9863 378707 2
271.9815 180280.2 1
285.9971 1162412.9 8
286.9812 241845 1
287.0053 519372.2 3
288.0133 379636.7 2
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