ACCESSION: MSBNK-Eawag-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
//
