ACCESSION: MSBNK-Eawag-EQ362809
RECORD_TITLE: Bromazepam; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-004i-6900000000-85795e315602b7e61a6b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.57
51.023 C4H3+ 1 51.0229 0.46
52.0182 C3H2N+ 1 52.0182 -0.11
52.0308 C4H4+ 1 52.0308 0.35
53.0022 C3HO+ 1 53.0022 -0.4
53.0386 C4H5+ 1 53.0386 0.25
54.0339 C3H4N+ 1 54.0338 0.45
55.0178 C3H3O+ 1 55.0178 -1.11
55.0416 C3H5N+ 1 55.0417 -1.1
61.0073 C5H+ 1 61.0073 -0.27
62.0151 C5H2+ 1 62.0151 -0.19
63.0229 C5H3+ 1 63.0229 -0.42
64.0182 C4H2N+ 1 64.0182 -0.24
64.0307 C5H4+ 1 64.0308 -0.18
65.0022 C4HO+ 1 65.0022 -0.32
65.0386 C5H5+ 1 65.0386 -0.41
66.0464 C5H6+ 1 66.0464 -0.33
67.0417 C4H5N+ 1 67.0417 0.59
74.015 C6H2+ 1 74.0151 -0.97
75.0229 C6H3+ 1 75.0229 -0.75
76.0181 C5H2N+ 1 76.0182 -0.99
76.0307 C6H4+ 1 76.0308 -0.94
77.0385 C6H5+ 1 77.0386 -1.12
78.0338 C5H4N+ 1 78.0338 -0.46
78.0464 C6H6+ 1 78.0464 -0.53
79.0416 C5H5N+ 1 79.0417 -0.64
80.0494 C5H6N+ 1 80.0495 -0.69
81.0335 C5H5O+ 1 81.0335 -0.01
82.0289 C4H4NO+ 1 82.0287 1.83
86.015 C7H2+ 1 86.0151 -1.18
87.0229 C7H3+ 1 87.0229 -0.07
88.0181 C6H2N+ 1 88.0182 -0.52
88.0307 C7H4+ 1 88.0308 -0.24
89.0385 C7H5+ 1 89.0386 -0.41
90.0338 C6H4N+ 1 90.0338 0.16
90.0464 C7H6+ 1 90.0464 -0.24
91.0179 C6H3O+ 1 91.0178 0.76
91.0417 C6H5N+ 1 91.0417 0.54
91.0542 C7H7+ 1 91.0542 -0.51
92.0368 C5H4N2+ 1 92.0369 -1.41
92.0494 C6H6N+ 1 92.0495 -0.39
93.0572 C6H7N+ 1 93.0573 -0.97
94.0413 C6H6O+ 1 94.0413 -0.49
95.0366 C5H5NO+ 1 95.0366 0.47
95.0491 C6H7O+ 1 95.0491 -0.22
96.0443 C5H6NO+ 1 96.0444 -0.42
98.0151 C8H2+ 1 98.0151 0.19
99.0229 C8H3+ 1 99.0229 -0.47
100.0182 C7H2N+ 1 100.0182 -0.15
100.0307 C8H4+ 1 100.0308 -0.22
101.0386 C8H5+ 1 101.0386 0.13
102.0338 C7H4N+ 1 102.0338 -0.45
102.0464 C8H6+ 1 102.0464 -0.11
103.029 C6H3N2+ 1 103.0291 -1.01
103.0416 C7H5N+ 1 103.0417 -0.68
103.0542 C8H7+ 1 103.0542 -0.45
104.0494 C7H6N+ 1 104.0495 -0.53
105.0447 C6H5N2+ 1 105.0447 -0.14
106.0287 C6H4NO+ 1 106.0287 -0.1
110.06 C6H8NO+ 1 110.06 -0.18
111.0228 C9H3+ 1 111.0229 -1.5
111.0313 C5H5NO2+ 1 111.0315 -1.44
112.0307 C9H4+ 1 112.0308 -0.46
113.0385 C9H5+ 1 113.0386 -0.32
114.0338 C8H4N+ 1 114.0338 -0.14
114.0464 C9H6+ 1 114.0464 -0.1
115.0292 C7H3N2+ 1 115.0291 0.74
115.0416 C8H5N+ 1 115.0417 -0.53
115.0542 C9H7+ 1 115.0542 -0.06
116.0494 C8H6N+ 1 116.0495 -0.91
117.0573 C8H7N+ 1 117.0573 -0.09
117.0697 C9H9+ 1 117.0699 -1.42
119.0491 C8H7O+ 1 119.0491 -0.18
120.0445 C7H6NO+ 1 120.0444 1.16
121.0396 C6H5N2O+ 1 121.0396 -0.41
125.0386 C10H5+ 1 125.0386 0.27
126.0464 C10H6+ 1 126.0464 -0.01
127.0416 C9H5N+ 1 127.0417 -0.08
127.0542 C10H7+ 1 127.0542 -0.29
128.0495 C9H6N+ 1 128.0495 -0.2
128.0619 C10H8+ 1 128.0621 -0.95
129.0447 C8H5N2+ 1 129.0447 -0.42
129.0573 C9H7N+ 1 129.0573 -0.31
130.0399 C7H4N3+ 1 130.04 -0.33
130.0525 C8H6N2+ 1 130.0525 -0.38
130.0651 C9H8N+ 1 130.0651 -0.12
131.0491 C9H7O+ 1 131.0491 -0.31
131.0604 C8H7N2+ 1 131.0604 0.35
132.0446 C8H6NO+ 1 132.0444 1.36
132.0569 C9H8O+ 1 132.057 -0.27
133.0524 C8H7NO+ 1 133.0522 1.54
134.0599 C8H8NO+ 1 134.06 -1.2
135.0313 C7H5NO2+ 1 135.0315 -1.11
137.0386 C11H5+ 1 137.0386 0.17
138.0339 C10H4N+ 1 138.0338 0.47
138.0463 C11H6+ 1 138.0464 -0.66
139.042 C10H5N+ 1 139.0417 2.15
139.0542 C11H7+ 1 139.0542 -0.41
140.0494 C10H6N+ 1 140.0495 -0.33
141.0573 C10H7N+ 1 141.0573 -0.22
142.0526 C9H6N2+ 1 142.0525 0.21
142.0649 C10H8N+ 1 142.0651 -1.31
143.049 C10H7O+ 1 143.0491 -0.85
144.0443 C9H6NO+ 1 144.0444 -0.42
145.0648 C10H9O+ 1 145.0648 -0.01
146.06 C9H8NO+ 1 146.06 -0.28
147.0551 C8H7N2O+ 1 147.0553 -1.56
151.0416 C11H5N+ 1 151.0417 -0.33
152.0495 C11H6N+ 1 152.0495 -0.1
153.0447 C10H5N2+ 1 153.0447 -0.16
153.0573 C11H7N+ 1 153.0573 -0.07
154.0651 C11H8N+ 1 154.0651 -0.1
155.0603 C10H7N2+ 1 155.0604 -0.22
156.0442 C10H6NO+ 1 156.0444 -0.96
156.057 C11H8O+ 1 156.057 0.22
157.0524 C10H7NO+ 1 157.0522 0.92
158.0476 C9H6N2O+ 1 158.0475 0.67
161.0468 C9H7NO2+ 1 161.0471 -2.17
162.042 C8H6N2O2+ 1 162.0424 -2.03
164.0494 C12H6N+ 1 164.0495 -0.46
165.0451 C11H5N2+ 1 165.0447 2.09
165.0572 C12H7N+ 1 165.0573 -0.37
166.0527 C11H6N2+ 1 166.0525 0.66
166.0648 C12H8N+ 1 166.0651 -2.02
167.0604 C11H7N2+ 1 167.0604 -0.09
167.0731 C12H9N+ 1 167.073 0.77
168.0682 C11H8N2+ 1 168.0682 0.06
170.06 C11H8NO+ 1 170.06 -0.24
171.0552 C10H7N2O+ 1 171.0553 -0.29
177.0447 C12H5N2+ 1 177.0447 0.03
178.0525 C12H6N2+ 1 178.0525 0
179.0603 C12H7N2+ 1 179.0604 -0.14
180.0557 C11H6N3+ 1 180.0556 0.65
180.0681 C12H8N2+ 1 180.0682 -0.72
181.076 C12H9N2+ 1 181.076 -0.25
182.955 C6H4BrN2+ 1 182.9552 -1.13
185.0472 C11H7NO2+ 1 185.0471 0.27
186.0425 C10H6N2O2+ 1 186.0424 0.81
190.0521 C13H6N2+ 1 190.0525 -2.21
191.0601 C13H7N2+ 1 191.0604 -1.23
192.0681 C13H8N2+ 1 192.0682 -0.41
195.0553 C12H7N2O+ 1 195.0553 0.21
206.0713 C13H8N3+ 1 206.0713 0.32
207.0792 C13H9N3+ 1 207.0791 0.63
210.0424 C12H6N2O2+ 1 210.0424 0.05
212.0578 C12H8N2O2+ 1 212.058 -1.17
PK$NUM_PEAK: 151
PK$PEAK: m/z int. rel.int.
50.0151 7613101 437
51.023 5272835 302
52.0182 990329.8 56
52.0308 1173281.4 67
53.0022 444001.9 25
53.0386 5490391.5 315
54.0339 289037.4 16
55.0178 329596.8 18
55.0416 53752.2 3
61.0073 602271.9 34
62.0151 2199721.5 126
63.0229 5451828 313
64.0182 1159644.8 66
64.0307 541823.7 31
65.0022 946990.7 54
65.0386 1647921.9 94
66.0464 1013902.8 58
67.0417 403233.8 23
74.015 3151204.2 181
75.0229 9345563 536
76.0181 1427045.5 81
76.0307 5767935 331
77.0385 7688897.5 441
78.0338 9071388 521
78.0464 3936102.8 226
79.0177 185857.5625 10
79.0416 1833893.6 105
80.0494 1430995.5 82
81.0335 839999.4 48
82.0289 47289.2 2
86.015 804221.2 46
87.0229 1973827.4 113
88.0181 1098475 63
88.0307 1630516.5 93
89.0385 7240134.5 415
90.0338 377209.8 21
90.0464 1190067.4 68
91.0179 63715.8 3
91.0417 480944.8 27
91.0542 538340.2 30
92.0368 45862.5 2
92.0494 197134.5 11
92.9334 222566.2344 12
93.0572 45286 2
94.0413 538683 30
95.0366 645420.4 37
95.0491 12702032 729
96.0443 7112306.5 408
98.0151 570933.1 32
99.0103 218981.875 12
99.0229 2308787 132
100.0182 780037.4 44
100.0307 895095.2 51
101.0386 1674449.2 96
102.0338 1253155.4 71
102.0464 3648297.2 209
103.029 203193.1 11
103.0416 1418421.2 81
103.0542 1849091.5 106
104.0494 7390579.5 424
105.0447 10083531 579
106.0287 63247.2 3
110.06 99976 5
111.0228 226890.1 13
111.0313 78428.8 4
112.018 240213.9219 13
112.0307 261652.3 15
113.0385 3997373 229
114.0338 1908540.1 109
114.0464 657664.8 37
115.0292 331891.1 19
115.0416 833993.9 47
115.0542 1798957.5 103
116.0494 546511.9 31
117.0573 1180276.9 67
117.0697 166733.1 9
119.0491 1266849.2 72
120.0445 310928 17
121.0396 86692.5 4
125.0386 3663516 210
126.0464 10585079 608
127.0416 3287821.5 188
127.0542 6571508.5 377
128.0495 7013674 402
128.0619 910730.2 52
129.0447 6862448 394
129.0573 1302951.1 74
130.0399 1334944.1 76
130.0525 285419.1 16
130.0651 2032169.1 116
131.0491 52941.5 3
131.0604 181631 10
132.0446 59618.5 3
132.0569 95261.2 5
133.0524 76723.4 4
134.0599 51413.4 2
135.0313 73471.2 4
137.0386 2362618.2 135
138.0339 914583.1 52
138.0463 479497.7 27
139.042 364616.1 20
139.0542 2815869 161
140.0494 3695144 212
141.0573 978322.6 56
142.0526 653764.2 37
142.0649 50793.5 2
143.049 728118.2 41
144.0443 219757 12
145.0648 3069867.2 176
146.06 1775915.6 102
147.0551 59496.1 3
151.0416 1027338.6 59
152.0495 5734675 329
153.0447 2442646 140
153.0573 7119569 408
154.0401 552288.4375 31
154.0651 10199929 585
155.0603 9050723 519
156.0442 164098.2 9
156.057 65370.1 3
157.0524 423192.1 24
158.0476 59159.6 3
161.0468 187798.4 10
162.042 52981.6 3
164.0494 3425826 196
165.0451 455844.5 26
165.0572 1397615.5 80
166.0527 860900.5 49
166.0648 497529.6 28
167.0604 61023.6 3
167.0731 101217.7 5
168.0682 171679.1 9
170.06 3803665.8 218
171.0552 747445.2 42
177.0447 1398191.5 80
178.0525 1238209.9 71
179.0603 17391292 999
180.0557 1163388.1 66
180.0681 1493372.1 85
181.076 1271139 73
182.955 232332.2 13
185.0472 896256.8 51
186.0425 72009.3 4
190.0521 101845.5 5
191.0601 207683.9 11
192.0681 80666.5 4
195.0553 195791.6 11
206.0713 1650975.5 94
207.0792 187678.3 10
210.0424 778421.7 44
212.0578 184099.9 10
//
