ACCESSION: MSBNK-Eawag-EQ362807
RECORD_TITLE: Bromazepam; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-0f89-1910000000-c0dd1d47a44a292c87b6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.03
51.0228 C4H3+ 1 51.0229 -1.89
52.0307 C4H4+ 1 52.0308 -0.22
53.0386 C4H5+ 1 53.0386 -0.12
54.0338 C3H4N+ 1 54.0338 0.08
55.0416 C3H5N+ 1 55.0417 -0.56
62.015 C5H2+ 1 62.0151 -1.48
63.0229 C5H3+ 1 63.0229 -0.58
64.0181 C4H2N+ 1 64.0182 -1.18
64.0307 C5H4+ 1 64.0308 -0.34
65.0385 C5H5+ 1 65.0386 -0.56
66.0464 C5H6+ 1 66.0464 -0.18
67.0416 C4H5N+ 1 67.0417 -0.16
74.015 C6H2+ 1 74.0151 -0.97
75.0228 C6H3+ 1 75.0229 -1.15
76.018 C5H2N+ 1 76.0182 -1.78
76.0307 C6H4+ 1 76.0308 -1.07
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 -0.77
80.0494 C5H6N+ 1 80.0495 -0.94
81.0334 C5H5O+ 1 81.0335 -0.63
82.0287 C4H4NO+ 1 82.0287 -0.12
88.0307 C7H4+ 1 88.0308 -0.24
89.0385 C7H5+ 1 89.0386 -0.75
90.0338 C6H4N+ 1 90.0338 -0.51
90.0464 C7H6+ 1 90.0464 -0.13
91.0417 C6H5N+ 1 91.0417 0.1
91.0542 C7H7+ 1 91.0542 -0.29
92.0494 C6H6N+ 1 92.0495 -0.93
93.0573 C6H7N+ 1 93.0573 -0.22
94.0413 C6H6O+ 1 94.0413 -0.17
95.0365 C5H5NO+ 1 95.0366 -0.37
95.0491 C6H7O+ 1 95.0491 -0.43
96.0443 C5H6NO+ 1 96.0444 -0.52
102.0337 C7H4N+ 1 102.0338 -1.13
102.0464 C8H6+ 1 102.0464 -0.41
103.0416 C7H5N+ 1 103.0417 -0.2
103.0542 C8H7+ 1 103.0542 -0.45
104.0494 C7H6N+ 1 104.0495 -0.53
105.0447 C6H5N2+ 1 105.0447 -0.14
105.0573 C7H7N+ 1 105.0573 -0.2
106.0285 C6H4NO+ 1 106.0287 -1.79
107.0602 C6H7N2+ 1 107.0604 -1.35
110.0601 C6H8NO+ 1 110.06 0.27
111.0314 C5H5NO2+ 1 111.0315 -1.17
113.0385 C9H5+ 1 113.0386 -0.41
114.0338 C8H4N+ 1 114.0338 -0.49
114.0464 C9H6+ 1 114.0464 -0.01
115.0289 C7H3N2+ 1 115.0291 -1.17
115.0417 C8H5N+ 1 115.0417 -0.01
115.0542 C9H7+ 1 115.0542 -0.32
116.0493 C8H6N+ 1 116.0495 -1.25
116.9334 C3H2Br+ 1 116.9334 -0.59
117.0446 C7H5N2+ 1 117.0447 -1.41
117.0572 C8H7N+ 1 117.0573 -0.77
117.0699 C9H9+ 1 117.0699 -0.06
118.0525 C7H6N2+ 1 118.0525 -0.5
119.049 C8H7O+ 1 119.0491 -1.02
120.0442 C7H6NO+ 1 120.0444 -1.5
121.0396 C6H5N2O+ 1 121.0396 -0.08
125.0384 C10H5+ 1 125.0386 -1.25
126.0463 C10H6+ 1 126.0464 -0.49
127.0417 C9H5N+ 1 127.0417 0.31
127.0542 C10H7+ 1 127.0542 -0.52
128.0495 C9H6N+ 1 128.0495 -0.2
128.0619 C10H8+ 1 128.0621 -0.95
129.0447 C8H5N2+ 1 129.0447 -0.5
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 -0.34
132.0442 C8H6NO+ 1 132.0444 -1.82
132.0569 C9H8O+ 1 132.057 -0.27
133.0521 C8H7NO+ 1 133.0522 -0.64
134.0599 C8H8NO+ 1 134.06 -0.97
135.0315 C7H5NO2+ 1 135.0315 -0.15
137.0385 C11H5+ 1 137.0386 -0.78
137.047 C7H7NO2+ 1 137.0471 -0.87
138.0463 C11H6+ 1 138.0464 -0.45
139.0542 C11H7+ 1 139.0542 -0.48
140.0494 C10H6N+ 1 140.0495 -0.33
141.0572 C10H7N+ 1 141.0573 -0.71
142.0526 C9H6N2+ 1 142.0525 0.28
142.0652 C10H8N+ 1 142.0651 0.73
143.0603 C9H7N2+ 1 143.0604 -0.31
144.0444 C9H6NO+ 1 144.0444 0.28
145.0648 C10H9O+ 1 145.0648 -0.22
146.06 C9H8NO+ 1 146.06 -0.34
147.0553 C8H7N2O+ 1 147.0553 0.14
152.0494 C11H6N+ 1 152.0495 -0.56
153.0447 C10H5N2+ 1 153.0447 0.17
153.0573 C11H7N+ 1 153.0573 -0.13
154.0651 C11H8N+ 1 154.0651 -0.3
155.0603 C10H7N2+ 1 155.0604 -0.35
155.0729 C11H9N+ 1 155.073 -0.26
156.0566 C11H8O+ 1 156.057 -2.22
156.0681 C10H8N2+ 1 156.0682 -0.7
156.0806 C11H10N+ 1 156.0808 -1.32
157.0522 C10H7NO+ 1 157.0522 -0.35
157.0759 C10H9N2+ 1 157.076 -0.73
161.0472 C9H7NO2+ 1 161.0471 0.62
162.0423 C8H6N2O2+ 1 162.0424 -0.3
164.0494 C12H6N+ 1 164.0495 -0.4
165.0448 C11H5N2+ 1 165.0447 0.4
165.0572 C12H7N+ 1 165.0573 -0.43
166.0531 C11H6N2+ 1 166.0525 3.37
166.0651 C12H8N+ 1 166.0651 -0.28
167.0608 C11H7N2+ 1 167.0604 2.85
167.0729 C12H9N+ 1 167.073 -0.42
167.9444 C6H3BrN+ 1 167.9443 0.37
168.0682 C11H8N2+ 1 168.0682 0
168.0806 C12H10N+ 1 168.0808 -0.75
169.076 C11H9N2+ 1 169.076 -0.32
170.0599 C11H8NO+ 1 170.06 -1.06
171.0551 C10H7N2O+ 1 171.0553 -0.99
172.9597 C6H6BrO+ 1 172.9597 0.04
178.0521 C12H6N2+ 1 178.0525 -2.58
179.0603 C12H7N2+ 1 179.0604 -0.14
180.0682 C12H8N2+ 1 180.0682 -0.28
181.0759 C12H9N2+ 1 181.076 -0.52
181.9599 C7H5BrN+ 1 181.96 -0.37
182.0718 C11H8N3+ 2 182.0713 3
182.0838 C12H10N2+ 1 182.0838 -0.22
182.9552 C6H4BrN2+ 1 182.9552 -0.31
183.0556 C11H7N2O+ 1 183.0553 1.53
183.0677 C12H9NO+ 1 183.0679 -0.85
183.9756 C7H7BrN+ 1 183.9756 -0.37
184.063 C11H8N2O+ 1 184.0631 -0.46
184.0753 C12H10NO+ 1 184.0757 -2.34
185.0469 C11H7NO2+ 1 185.0471 -1.46
185.0709 C11H9N2O+ 1 185.0709 -0.32
186.0425 C10H6N2O2+ 1 186.0424 0.49
190.0524 C13H6N2+ 1 190.0525 -0.52
191.0603 C13H7N2+ 1 191.0604 -0.6
192.0681 C13H8N2+ 1 192.0682 -0.47
193.0633 C12H7N3+ 1 193.0634 -0.82
193.0759 C13H9N2+ 1 193.076 -0.75
193.9475 C7H3BrN2+ 1 193.9474 0.35
194.0711 C12H8N3+ 1 194.0713 -1
195.0552 C12H7N2O+ 1 195.0553 -0.36
197.0709 C12H9N2O+ 1 197.0709 -0.2
206.0713 C13H8N3+ 1 206.0713 0.27
207.0791 C13H9N3+ 1 207.0791 0.15
208.0869 C13H10N3+ 1 208.0869 0.03
208.9708 C8H6BrN2+ 1 208.9709 -0.22
209.0707 C13H9N2O+ 1 209.0709 -1.14
212.058 C12H8N2O2+ 1 212.058 -0.14
217.0634 C14H7N3+ 1 217.0634 -0.41
218.0711 C14H8N3+ 1 218.0713 -0.8
221.9423 C8H3BrN2O+ 1 221.9423 0.06
231.9756 C11H7BrN+ 1 231.9756 0.01
244.9831 C12H8BrN+ 1 244.9835 -1.6
258.9865 C12H8BrN2+ 1 258.9865 -0.06
259.9942 C12H9BrN2+ 1 259.9944 -0.47
PK$NUM_PEAK: 156
PK$PEAK: m/z int. rel.int.
50.0151 1585579.8 26
51.0228 973838 16
52.0307 513322.8 8
53.0386 2708356.5 46
54.0338 355376.8 6
55.0416 264618.7 4
62.015 111091.1 1
63.0229 666380.6 11
64.0181 89368.7 1
64.0307 285385.1 4
65.0385 1431913.5 24
66.0464 496456.6 8
67.0416 468414.9 7
74.015 79096.8 1
75.0228 721694.3 12
76.018 185656.4 3
76.0307 2058516.2 35
77.0385 2162630.2 36
78.0338 7786770.5 132
78.0464 6676015 113
79.0416 4181622.2 71
80.0494 8046832.5 136
81.0334 109702.4 1
82.0287 103040.8 1
88.0307 324763.1 5
89.0385 2566337.2 43
90.0338 543456.9 9
90.0464 1447119.5 24
91.0417 570877.4 9
91.0542 94949.4 1
92.0494 343472.7 5
93.0573 255110.5 4
94.0413 110113.9 1
95.0365 1638296 27
95.0491 3447327 58
96.0443 11145993 189
102.0337 213864.8 3
102.0464 1455057.9 24
103.0416 2942065.2 50
103.0542 1493798.4 25
104.0494 31391616 533
105.0447 4630799 78
105.0573 5896361.5 100
106.0285 90880.1 1
107.0602 188221.9 3
110.0601 296701.8 5
111.0314 230068.6 3
113.0385 334107.5 5
114.0338 309299.7 5
114.0464 578795.8 9
115.0289 615308.7 10
115.0417 595289.2 10
115.0542 1469756 24
116.0493 724199.8 12
116.9334 82675.1 1
117.0446 252658.8 4
117.0572 1341776 22
117.0699 71049.7 1
118.0525 111733.5 1
119.049 64251.2 1
120.0442 79499.1 1
121.0396 238234 4
125.0384 343977.3 5
126.0463 1250249.6 21
127.0417 642915.2 10
127.0542 3469786.5 59
128.0495 4802357 81
128.0619 1599767.5 27
129.0447 2109870.8 35
129.0572 3109430.2 52
130.0526 3187566.2 54
130.0651 15970351 271
131.0603 3795235.2 64
132.0442 104270.7 1
132.0569 188283.3 3
133.0521 258847.8 4
134.0599 97559.5 1
135.0315 236257.1 4
137.0385 251116.9 4
137.047 388350.7 6
138.0463 839637.2 14
139.0542 2645405.8 44
140.0494 4967386 84
141.0572 1789319.4 30
142.0526 1027119.6 17
142.0652 540058.4 9
143.0603 171126.3 2
144.0444 374051 6
145.0648 3509213 59
146.06 2826066.8 48
147.0553 74783 1
152.0494 923308.2 15
153.0447 556413.4 9
153.0573 4966705 84
154.0651 49672332 844
155.0603 12303686 209
155.0729 2098771 35
156.0566 229006.4 3
156.0681 1108320.9 18
156.0806 372699.5 6
157.0522 277486.9 4
157.0759 1263151 21
161.0472 739827.3 12
162.0423 1323691.1 22
164.0494 4543086 77
165.0448 274115.8 4
165.0572 3161530.8 53
166.0531 1131158.8 19
166.0651 4292529.5 73
167.0608 563121.4 9
167.0729 1801467.2 30
167.9444 272092.4 4
168.0682 1478780.5 25
168.0806 89906.4 1
169.076 1564270.5 26
170.0599 1270966.8 21
171.0551 238825.3 4
172.9597 382656.2 6
178.0521 204486.8 3
179.0603 27587328 469
180.0682 18966814 322
181.0759 58741296 999
181.9599 866929.3 14
182.0718 826112.2 14
182.0838 5842157.5 99
182.9552 888610.9 15
183.0556 552314.4 9
183.0677 68517.4 1
183.9756 1228268.1 20
184.063 492187.2 8
184.0753 79772.4 1
185.0469 225305.6 3
185.0709 297762.4 5
186.0425 73165.2 1
190.0524 98057.2 1
191.0603 1685600.4 28
192.0681 3498737.8 59
193.0633 612649.4 10
193.0759 664899.8 11
193.9475 70770.5 1
194.0711 335489 5
195.0552 197176.3 3
197.0709 221361.3 3
206.0713 4752204 80
207.0791 15616306 265
208.0869 5899336.5 100
208.9708 1301396.1 22
209.0707 270158.2 4
212.058 3436627.2 58
217.0634 89864 1
218.0711 63478.3 1
221.9423 338056.8 5
231.9756 593324.7 10
244.9831 448870.6 7
258.9865 13335913 226
259.9942 528850.1 8
//
