ACCESSION: MSBNK-Eawag-EQ362803
RECORD_TITLE: Bromazepam; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-05o0-0492000000-035f589c482b481c5152
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
78.0337 C5H4N+ 1 78.0338 -1.22
80.0494 C5H6N+ 1 80.0495 -0.94
96.0443 C5H6NO+ 1 96.0444 -0.63
104.0495 C7H6N+ 1 104.0495 0.04
105.0447 C6H5N2+ 1 105.0447 -0.33
105.0573 C7H7N+ 1 105.0573 -0.29
106.0287 C6H4NO+ 1 106.0287 -0.38
107.0603 C6H7N2+ 1 107.0604 -0.6
110.0601 C6H8NO+ 1 110.06 1
119.0604 C7H7N2+ 1 119.0604 0.3
124.0393 C6H6NO2+ 1 124.0393 -0.04
131.0603 C8H7N2+ 1 131.0604 -0.19
133.0522 C8H7NO+ 1 133.0522 -0.34
135.0551 C7H7N2O+ 1 135.0553 -1.03
181.0759 C12H9N2+ 1 181.076 -0.58
182.0838 C12H10N2+ 1 182.0838 -0.05
183.9756 C7H7BrN+ 1 183.9756 -0.21
192.0679 C13H8N2+ 1 192.0682 -1.4
193.0761 C13H9N2+ 1 193.076 0.34
193.96 C8H5BrN+ 1 193.96 0.12
194.0837 C13H10N2+ 1 194.0838 -0.72
197.9551 C7H5BrNO+ 1 197.9549 1.05
207.0793 C13H9N3+ 1 207.0791 0.83
208.0869 C13H10N3+ 1 208.0869 0.08
208.9709 C8H6BrN2+ 1 208.9709 0.02
209.0947 C13H11N3+ 1 209.0947 -0.09
209.9786 C8H7BrN2+ 1 209.9787 -0.63
210.0787 C13H10N2O+ 1 210.0788 -0.12
211.9705 C8H7BrNO+ 1 211.9706 -0.11
236.0817 C14H10N3O+ 1 236.0818 -0.5
237.0896 C14H11N3O+ 1 237.0897 -0.1
243.9761 C12H7BrN+ 1 243.9756 1.73
244.9835 C12H8BrN+ 1 244.9835 -0.05
258.9865 C12H8BrN2+ 1 258.9865 -0.18
259.9944 C12H9BrN2+ 1 259.9944 -0.01
261.0021 C12H10BrN2+ 1 261.0022 -0.14
270.9864 C13H8BrN2+ 1 270.9865 -0.5
285.9971 C13H9BrN3+ 1 285.9974 -1.35
286.9813 C13H8BrN2O+ 1 286.9815 -0.49
287.005 C13H10BrN3+ 1 287.0053 -0.73
288.013 C13H11BrN3+ 1 288.0131 -0.33
288.9972 C13H10BrN2O+ 1 288.9971 0.38
297.9969 C14H9BrN3+ 1 297.9974 -1.8
298.9811 C14H8BrN2O+ 1 298.9815 -1.31
316.0079 C14H11BrN3O+ 1 316.008 -0.25
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
78.0337 1348242.5 13
80.0494 19238534 192
96.0443 4885411 48
104.0495 184423 1
105.0447 1222019.4 12
105.0573 466040 4
106.0287 926894.8 9
107.0603 1693219.8 16
110.0601 428742.2 4
119.0604 578905.2 5
124.0393 3265957.2 32
131.0603 643914.1 6
133.0522 3199891.8 32
135.0551 682167.3 6
181.0759 2292099.8 22
182.0838 86455216 865
183.9756 27711324 277
192.0679 781253.7 7
193.0761 511203.4 5
193.96 249879.5 2
194.0837 556452 5
197.9551 109078.8 1
207.0793 241067.6 2
208.0869 14363579 143
208.9709 5537144.5 55
209.0947 99796632 999
209.9786 215980.5 2
210.0787 1911467.1 19
211.9705 3497681 35
236.0817 1021700.9 10
237.0896 1960361.9 19
243.9761 101981.2 1
244.9835 501119.1 5
258.9865 6145511.5 61
259.9944 18568352 185
261.0021 61991572 620
270.9864 1788734 17
285.9971 460055.4 4
286.9813 1183633.2 11
287.005 1820605.1 18
288.013 53784504 538
288.9972 266533.2 2
297.9969 862164.1 8
298.9811 106013.1 1
316.0079 72125856 722
//
