ACCESSION: MSBNK-Eawag-EQ362808
RECORD_TITLE: Bromazepam; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-0fb9-2900000000-706d4c35cde468a8387d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.03
51.0229 C4H3+ 1 51.0229 -0.52
52.0181 C3H2N+ 1 52.0182 -1.84
52.0307 C4H4+ 1 52.0308 -0.41
53.0022 C3HO+ 1 53.0022 -0.4
53.0386 C4H5+ 1 53.0386 -0.12
54.0338 C3H4N+ 1 54.0338 -0.84
55.0179 C3H3O+ 1 55.0178 0.16
55.0416 C3H5N+ 1 55.0417 -0.92
61.0072 C5H+ 1 61.0073 -0.76
62.015 C5H2+ 1 62.0151 -0.99
63.0229 C5H3+ 1 63.0229 -0.74
64.0181 C4H2N+ 1 64.0182 -0.71
64.0307 C5H4+ 1 64.0308 -0.18
65.0021 C4HO+ 1 65.0022 -1.4
65.0385 C5H5+ 1 65.0386 -0.72
66.0464 C5H6+ 1 66.0464 -0.48
67.0416 C4H5N+ 1 67.0417 -1.05
74.015 C6H2+ 1 74.0151 -1.64
75.0228 C6H3+ 1 75.0229 -1.15
76.0181 C5H2N+ 1 76.0182 -1.26
76.0307 C6H4+ 1 76.0308 -1.2
77.0385 C6H5+ 1 77.0386 -1.51
78.0338 C5H4N+ 1 78.0338 -0.71
78.0464 C6H6+ 1 78.0464 -0.66
79.0416 C5H5N+ 1 79.0417 -0.89
80.0494 C5H6N+ 1 80.0495 -0.94
81.0334 C5H5O+ 1 81.0335 -0.76
82.0288 C4H4NO+ 1 82.0287 0.12
86.015 C7H2+ 1 86.0151 -0.95
87.0228 C7H3+ 1 87.0229 -0.99
88.0182 C6H2N+ 1 88.0182 -0.18
88.0307 C7H4+ 1 88.0308 -0.7
89.0385 C7H5+ 1 89.0386 -0.75
90.0339 C6H4N+ 1 90.0338 0.27
90.0464 C7H6+ 1 90.0464 -0.02
91.0178 C6H3O+ 1 91.0178 -0.23
91.0416 C6H5N+ 1 91.0417 -0.56
91.0542 C7H7+ 1 91.0542 -0.73
92.037 C5H4N2+ 1 92.0369 1.53
92.0493 C6H6N+ 1 92.0495 -1.58
93.0574 C6H7N+ 1 93.0573 0.85
94.0413 C6H6O+ 1 94.0413 -0.39
95.0366 C5H5NO+ 1 95.0366 -0.05
95.0491 C6H7O+ 1 95.0491 -0.43
96.0443 C5H6NO+ 1 96.0444 -0.52
98.015 C8H2+ 1 98.0151 -0.73
99.0229 C8H3+ 1 99.0229 0.04
100.0181 C7H2N+ 1 100.0182 -1.05
100.0308 C8H4+ 1 100.0308 0.08
101.0386 C8H5+ 1 101.0386 -0.26
102.0338 C7H4N+ 1 102.0338 -0.54
102.0464 C8H6+ 1 102.0464 -0.51
103.0289 C6H3N2+ 1 103.0291 -1.6
103.0416 C7H5N+ 1 103.0417 -0.39
103.0542 C8H7+ 1 103.0542 -0.65
104.0494 C7H6N+ 1 104.0495 -0.73
105.0447 C6H5N2+ 1 105.0447 -0.42
105.0572 C7H7N+ 1 105.0573 -0.96
106.0286 C6H4NO+ 1 106.0287 -1.32
110.0599 C6H8NO+ 1 110.06 -1.64
111.0225 C9H3+ 1 111.0229 -3.84
111.0314 C5H5NO2+ 1 111.0315 -0.63
112.0308 C9H4+ 1 112.0308 0.34
113.0385 C9H5+ 1 113.0386 -0.85
114.0339 C8H4N+ 1 114.0338 0.21
114.0464 C9H6+ 1 114.0464 -0.19
115.029 C7H3N2+ 1 115.0291 -0.39
115.0416 C8H5N+ 1 115.0417 -0.27
115.0542 C9H7+ 1 115.0542 -0.49
116.0494 C8H6N+ 1 116.0495 -0.82
116.9334 C3H2Br+ 1 116.9334 -0.67
117.0572 C8H7N+ 1 117.0573 -0.6
118.0527 C7H6N2+ 1 118.0525 1.1
119.0491 C8H7O+ 1 119.0491 -0.35
120.0443 C7H6NO+ 1 120.0444 -0.75
121.0395 C6H5N2O+ 1 121.0396 -1.23
125.0386 C10H5+ 1 125.0386 -0.05
126.0464 C10H6+ 1 126.0464 -0.25
127.0416 C9H5N+ 1 127.0417 -0.08
127.0542 C10H7+ 1 127.0542 -0.45
128.0494 C9H6N+ 1 128.0495 -0.43
128.0619 C10H8+ 1 128.0621 -0.95
129.0446 C8H5N2+ 1 129.0447 -0.73
129.0572 C9H7N+ 1 129.0573 -0.62
130.0399 C7H4N3+ 1 130.04 -0.26
130.0525 C8H6N2+ 1 130.0525 0
130.0651 C9H8N+ 1 130.0651 -0.12
131.0491 C9H7O+ 1 131.0491 -0.09
131.0603 C8H7N2+ 1 131.0604 -0.57
132.0444 C8H6NO+ 1 132.0444 0.23
132.0567 C9H8O+ 1 132.057 -1.87
133.0523 C8H7NO+ 1 133.0522 0.86
134.0599 C8H8NO+ 1 134.06 -0.75
135.0313 C7H5NO2+ 1 135.0315 -1.63
137.0385 C11H5+ 1 137.0386 -0.27
137.0469 C7H7NO2+ 1 137.0471 -1.46
138.0338 C10H4N+ 1 138.0338 -0.19
138.0462 C11H6+ 1 138.0464 -1.17
139.0419 C10H5N+ 1 139.0417 2.01
139.0541 C11H7+ 1 139.0542 -0.62
140.0494 C10H6N+ 1 140.0495 -0.54
141.0572 C10H7N+ 1 141.0573 -0.71
142.0525 C9H6N2+ 1 142.0525 0
142.0651 C10H8N+ 1 142.0651 0.1
142.9494 C5H4Br+ 1 142.9491 1.97
143.049 C10H7O+ 1 143.0491 -1.27
144.0444 C9H6NO+ 1 144.0444 -0.14
145.0648 C10H9O+ 1 145.0648 -0.28
146.06 C9H8NO+ 1 146.06 -0.14
151.0415 C11H5N+ 1 151.0417 -0.73
152.0495 C11H6N+ 1 152.0495 -0.17
153.0446 C10H5N2+ 1 153.0447 -0.62
153.0573 C11H7N+ 1 153.0573 -0.27
154.0651 C11H8N+ 1 154.0651 -0.43
155.0603 C10H7N2+ 1 155.0604 -0.42
156.0444 C10H6NO+ 1 156.0444 0.19
156.0569 C11H8O+ 1 156.057 -0.55
156.068 C10H8N2+ 1 156.0682 -1.09
156.0806 C11H10N+ 1 156.0808 -0.93
157.0522 C10H7NO+ 1 157.0522 -0.22
157.0761 C10H9N2+ 1 157.076 0.22
159.0553 C9H7N2O+ 1 159.0553 0.07
161.0471 C9H7NO2+ 1 161.0471 -0.31
162.0422 C8H6N2O2+ 1 162.0424 -1.17
164.0494 C12H6N+ 1 164.0495 -0.46
165.0453 C11H5N2+ 1 165.0447 3.55
165.0572 C12H7N+ 1 165.0573 -0.37
166.0526 C11H6N2+ 1 166.0525 0.24
166.065 C12H8N+ 1 166.0651 -0.64
167.061 C11H7N2+ 1 167.0604 3.86
167.0729 C12H9N+ 1 167.073 -0.24
168.0682 C11H8N2+ 1 168.0682 -0.18
169.076 C11H9N2+ 1 169.076 -0.15
170.06 C11H8NO+ 1 170.06 -0.24
171.0551 C10H7N2O+ 1 171.0553 -0.93
172.9596 C6H6BrO+ 1 172.9597 -0.48
177.0448 C12H5N2+ 1 177.0447 0.37
178.0524 C12H6N2+ 1 178.0525 -0.9
179.0603 C12H7N2+ 1 179.0604 -0.42
180.0563 C11H6N3+ 2 180.0556 3.98
180.0681 C12H8N2+ 1 180.0682 -0.61
181.0759 C12H9N2+ 1 181.076 -0.58
181.9595 C7H5BrN+ 1 181.96 -2.85
182.0712 C11H8N3+ 1 182.0713 -0.18
182.084 C12H10N2+ 1 182.0838 1.04
182.9552 C6H4BrN2+ 1 182.9552 -0.2
183.055 C11H7N2O+ 1 183.0553 -1.31
183.0678 C12H9NO+ 1 183.0679 -0.3
183.9758 C7H7BrN+ 1 183.9756 1.05
184.063 C11H8N2O+ 1 184.0631 -0.62
184.0763 C12H10NO+ 1 184.0757 3.58
185.0471 C11H7NO2+ 1 185.0471 -0.38
186.0423 C10H6N2O2+ 1 186.0424 -0.42
190.0526 C13H6N2+ 1 190.0525 0.32
191.0601 C13H7N2+ 1 191.0604 -1.49
192.0681 C13H8N2+ 1 192.0682 -0.62
193.0635 C12H7N3+ 1 193.0634 0.21
193.0757 C13H9N2+ 1 193.076 -1.53
195.0551 C12H7N2O+ 1 195.0553 -1.02
197.0711 C12H9N2O+ 1 197.0709 0.66
206.0713 C13H8N3+ 1 206.0713 0.18
207.0791 C13H9N3+ 1 207.0791 0.05
208.0867 C13H10N3+ 1 208.0869 -1.22
208.9711 C8H6BrN2+ 1 208.9709 1.12
209.0719 C13H9N2O+ 1 209.0709 4.74
210.0422 C12H6N2O2+ 1 210.0424 -0.85
212.058 C12H8N2O2+ 1 212.058 -0.14
217.0633 C14H7N3+ 1 217.0634 -0.92
231.9755 C11H7BrN+ 1 231.9756 -0.64
258.9866 C12H8BrN2+ 1 258.9865 0.05
PK$NUM_PEAK: 171
PK$PEAK: m/z int. rel.int.
50.0151 4237879.5 123
51.0229 1968982.2 57
52.0181 395812.1 11
52.0307 672296.1 19
53.0022 283285.3 8
53.0386 4694106 137
54.0338 458582.2 13
55.0179 167337 4
55.0416 181586.9 5
61.0072 179942 5
62.015 707306.1 20
63.0229 2518911.5 73
64.0181 675279.7 19
64.0307 533609.8 15
65.0021 344550.2 10
65.0385 1667901.8 48
66.0464 1019655.1 29
67.0416 554759.4 16
74.015 1003565.9 29
75.0228 3160751.2 92
76.0181 490498.8 14
76.0307 5173921 151
77.0385 5513501 160
78.0338 10493788 306
78.0464 6293840 183
79.0416 2777003.5 81
80.0494 3906170.5 114
81.0334 499002 14
82.0288 47216.8 1
86.015 274532.9 8
87.0228 429514 12
88.0182 590921.6 17
88.0307 1035830.2 30
89.0385 5010009 146
90.0339 406193.9 11
90.0464 1204632.5 35
91.0178 56781.3 1
91.0416 402267.4 11
91.0542 546595.2 15
92.037 46485.1 1
92.0493 257060.5 7
93.0574 99142.6 2
94.0413 433517.7 12
95.0366 1122782.6 32
95.0491 9567093 279
96.0443 10127543 295
98.015 55130.5 1
99.0229 483958.8 14
100.0181 199827.4 5
100.0308 293371.2 8
101.0386 717159.9 20
102.0338 745391.1 21
102.0464 3327046 97
103.0289 308620.4 9
103.0416 3020459.2 88
103.0542 2978249.5 86
104.0494 19286238 563
105.0447 8327865 243
105.0572 1036550.4 30
106.0286 254252.6 7
110.0599 145584 4
111.0225 45023.7 1
111.0314 201218.5 5
112.0308 157302.7 4
113.0385 1987365.6 58
114.0339 1115328.9 32
114.0464 710973.6 20
115.029 802918.5 23
115.0416 833175.6 24
115.0542 2154817.2 62
116.0494 841027.1 24
116.9334 209347.9 6
117.0572 2006459.5 58
118.0527 61413.6 1
119.0491 790898.9 23
120.0443 241090.5 7
121.0395 170921.8 4
125.0386 2016740.6 58
126.0464 6061462 176
127.0416 2155684.2 62
127.0542 9652608 281
128.0494 10118390 295
128.0619 1564192.4 45
129.0446 4743272 138
129.0572 2673110.5 78
130.0399 1044691.8 30
130.0525 1436481.9 41
130.0651 7346412 214
131.0491 68789.2 2
131.0603 1000288.1 29
132.0444 49759.6 1
132.0567 85617.3 2
133.0523 174477.5 5
134.0599 92648.1 2
135.0313 285514.4 8
137.0385 1416182.6 41
137.0469 121112.2 3
138.0338 573344.3 16
138.0462 800091.1 23
139.0419 470157.7 13
139.0541 3921143.8 114
140.0494 6573516 191
141.0572 2010596 58
142.0525 1217470.9 35
142.0651 175247.4 5
142.9494 71113.1 2
143.049 290800.5 8
144.0444 317759.3 9
145.0648 5558475 162
146.06 3462628.2 101
151.0415 261733.3 7
152.0495 3817317 111
153.0446 1453698.8 42
153.0573 9021309 263
154.0651 33547778 979
155.0603 16402031 478
156.0444 75773.9 2
156.0569 72018.5 2
156.068 434576 12
156.0806 94836.9 2
157.0522 361863.3 10
157.0761 256273.3 7
159.0553 166925.8 4
161.0471 461824.4 13
162.0422 488303.8 14
164.0494 6021555.5 175
165.0453 571967.6 16
165.0572 2426276.8 70
166.0526 1285490.6 37
166.065 1757905.6 51
167.061 304434.6 8
167.0729 847834.4 24
168.0682 656279.8 19
169.076 248570.3 7
170.06 3268783.5 95
171.0551 557384 16
172.9596 172579.8 5
177.0448 422346.8 12
178.0524 905463.9 26
179.0603 34215520 999
180.0563 1156566.1 33
180.0681 9392161 274
181.0759 11572732 337
181.9595 318480.5 9
182.0712 255505.4 7
182.084 293880.8 8
182.9552 580070.2 16
183.055 408934.7 11
183.0678 60716.8 1
183.9758 53678.2 1
184.063 350642.9 10
184.0763 54165.7 1
185.0471 573203.9 16
186.0423 169701.5 4
190.0526 190288 5
191.0601 730006.6 21
192.0681 1230027 35
193.0635 307971.1 8
193.0757 44798.4 1
195.0551 199380.9 5
197.0711 105047.2 3
206.0713 4961268 144
207.0791 2639590.8 77
208.0867 303845.6 8
208.9711 64835.3 1
209.0719 46405.7 1
210.0422 539682.1 15
212.058 1328061.4 38
217.0633 50463.3 1
231.9755 95992 2
258.9866 1208960 35
//
