ACCESSION: MSBNK-Eawag-EQ362804
RECORD_TITLE: Bromazepam; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-053r-1890000000-1997ad0374625359f483
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -1.44
65.0385 C5H5+ 1 65.0386 -0.87
78.0337 C5H4N+ 1 78.0338 -1.22
79.0415 C5H5N+ 1 79.0417 -1.78
80.0494 C5H6N+ 1 80.0495 -1.07
92.0492 C6H6N+ 1 92.0495 -3.32
93.0573 C6H7N+ 1 93.0573 0.21
96.0443 C5H6NO+ 1 96.0444 -0.73
104.0493 C7H6N+ 1 104.0495 -1.5
105.0447 C6H5N2+ 1 105.0447 -0.42
105.0572 C7H7N+ 1 105.0573 -0.48
106.0286 C6H4NO+ 1 106.0287 -1.04
107.0603 C6H7N2+ 1 107.0604 -0.79
110.06 C6H8NO+ 1 110.06 0
117.0447 C7H5N2+ 1 117.0447 -0.04
119.0603 C7H7N2+ 1 119.0604 -0.29
124.0393 C6H6NO2+ 1 124.0393 0.12
130.0525 C8H6N2+ 1 130.0525 -0.38
130.065 C9H8N+ 1 130.0651 -0.81
131.0603 C8H7N2+ 1 131.0604 -0.42
133.0521 C8H7NO+ 1 133.0522 -0.64
154.0647 C11H8N+ 1 154.0651 -2.57
155.0731 C11H9N+ 1 155.073 0.9
157.076 C10H9N2+ 1 157.076 0.1
165.0572 C12H7N+ 1 165.0573 -0.55
167.073 C12H9N+ 1 167.073 0.12
168.0684 C11H8N2+ 1 168.0682 1.07
168.081 C12H10N+ 1 168.0808 1.16
169.0759 C11H9N2+ 1 169.076 -0.5
179.0603 C12H7N2+ 1 179.0604 -0.47
180.0683 C12H8N2+ 1 180.0682 0.39
181.076 C12H9N2+ 1 181.076 -0.36
182.0838 C12H10N2+ 1 182.0838 -0.33
183.9756 C7H7BrN+ 1 183.9756 -0.37
192.0681 C13H8N2+ 1 192.0682 -0.62
193.076 C13H9N2+ 1 193.076 0.03
193.9603 C8H5BrN+ 1 193.96 1.66
194.0711 C12H8N3+ 1 194.0713 -0.95
194.0839 C13H10N2+ 1 194.0838 0.05
207.079 C13H9N3+ 1 207.0791 -0.28
208.0869 C13H10N3+ 1 208.0869 0.03
208.9709 C8H6BrN2+ 1 208.9709 -0.13
209.0947 C13H11N3+ 1 209.0947 -0.23
209.9786 C8H7BrN2+ 1 209.9787 -0.63
210.0788 C13H10N2O+ 1 210.0788 0.03
211.9705 C8H7BrNO+ 1 211.9706 -0.39
214.0737 C12H10N2O2+ 1 214.0737 -0.04
219.0793 C14H9N3+ 1 219.0791 0.69
222.066 C13H8N3O+ 1 222.0662 -0.67
236.0817 C14H10N3O+ 1 236.0818 -0.37
236.9655 C9H6BrN2O+ 1 236.9658 -1.27
237.0893 C14H11N3O+ 1 237.0897 -1.62
243.9755 C12H7BrN+ 1 243.9756 -0.44
244.9835 C12H8BrN+ 1 244.9835 -0.05
258.9865 C12H8BrN2+ 1 258.9865 -0.18
259.9943 C12H9BrN2+ 1 259.9944 -0.24
261.0021 C12H10BrN2+ 1 261.0022 -0.26
270.9864 C13H8BrN2+ 1 270.9865 -0.5
285.9973 C13H9BrN3+ 1 285.9974 -0.47
286.981 C13H8BrN2O+ 1 286.9815 -1.47
287.0052 C13H10BrN3+ 1 287.0053 -0.11
287.9899 C13H9BrN2O+ 1 287.9893 2.03
288.0129 C13H11BrN3+ 1 288.0131 -0.65
297.9967 C14H9BrN3+ 1 297.9974 -2.33
298.9812 C14H8BrN2O+ 1 298.9815 -1.01
316.0079 C14H11BrN3O+ 1 316.008 -0.44
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
53.0385 321513.2 2
65.0385 252557.2 1
78.0337 1819221.6 11
79.0415 465067.1 3
80.0494 22046768 144
92.0492 362642.3 2
93.0573 189416 1
96.0443 6692212.5 43
104.0493 1177124.5 7
105.0447 1821326.9 11
105.0572 5991171 39
106.0286 740793.1 4
107.0603 1941241.4 12
110.06 746716.8 4
117.0447 367444.5 2
119.0603 650537.2 4
124.0393 1438696.9 9
130.0525 235598.6 1
130.065 757898.5 4
131.0603 3876597.5 25
133.0521 3291765.5 21
154.0647 370506.4 2
155.0731 536953.4 3
157.076 292842.3 1
165.0572 193221.1 1
167.073 267373.2 1
168.0684 182286.7 1
168.081 336762.8 2
169.0759 1784028.2 11
179.0603 398271.6 2
180.0683 801034.5 5
181.076 12043724 78
182.0838 152727584 999
183.9756 36015424 235
192.0681 3862333 25
193.076 3194859.8 20
193.9603 577483.4 3
194.0711 188655.5 1
194.0839 679689.5 4
207.079 920746.1 6
208.0869 50851072 332
208.9709 11481400 75
209.0947 79282072 518
209.9786 401720.3 2
210.0788 2179811.5 14
211.9705 1646103.9 10
214.0737 330898.2 2
219.0793 359350.9 2
222.066 193448.6 1
236.0817 1242745.4 8
236.9655 447512.4 2
237.0893 447399.9 2
243.9755 583695.4 3
244.9835 2602782 17
258.9865 12501632 81
259.9943 41469032 271
261.0021 26713448 174
270.9864 1349458.2 8
285.9973 1029692.5 6
286.981 617684.2 4
287.0052 1211529.5 7
287.9899 412895.8 2
288.0129 7050977 46
297.9967 182564.3 1
298.9812 190871.7 1
316.0079 4433591.5 29
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