ACCESSION: MSBNK-Athens_Univ-AU151506
RECORD_TITLE: Bromazepam; LC-ESI-QTOF; MS2; CE: RAMP 21.9-32.9 eV; R=35000; [M+H]+
DATE: 2016.02.29
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1515
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$EXACT_MASS: 315.0007240
CH$SMILES: c1ccnc(c1)C2=NCC(=Nc3c2cc(cc3)Br)O
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$LINK: KEGG
D01245
CH$LINK: PUBCHEM
CID:2441
CH$LINK: INCHIKEY
VMIYHDSEFNYJSL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2347
CH$LINK: COMPTOX
DTXSID40171081
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY RAMP 21.9-32.9 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.342 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 60.0547
MS$FOCUSED_ION: PRECURSOR_M/Z 316.008
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-014i-0379000000-14ceeb34a706f6a12f41
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
60.0549 CH6N3+ 1 60.0556 -11.47
80.0488 C5H6N+ 1 80.0495 -8.44
133.0518 C8H7NO+ 1 133.0522 -3.03
159.0556 C9H7N2O+ 1 159.0553 2.09
181.0754 C12H9N2+ 1 181.076 -3.18
182.0838 C12H10N2+ 1 182.0838 -0.08
183.0867 C11[13]CH10N2+ 1 183.0878 -5.54
183.9752 C7H7BrN+ 1 183.9756 -2.17
185.9727 C7H7[81]BrN+ 1 185.9741 -7.81
192.0667 C13H8N2+ 1 192.0682 -7.86
193.0726 C13H9N2+ 1 193.076 -17.55
208.0867 C13H10N3+ 1 208.0869 -1.21
209.0946 C13H11N3+ 1 209.0947 -0.8
210.0796 C13H10N2O+ 1 210.0788 3.96
210.0986 C12[13]CH11N3+ 1 210.0987 -0.46
210.9679 C8H6BrNO+ 1 210.9627 24.68
211.9689 C8H7BrNO+ 1 211.9706 -7.75
213.9664 C8H7[81]BrNO+ 1 213.9691 -12.31
236.0815 C14H10N3O+ 1 236.0818 -1.47
237.0876 C14H11N3O+ 1 237.0897 -8.49
258.9891 C12H8BrN2+ 1 258.9865 10.08
259.9942 C12H9BrN2+ 1 259.9944 -0.52
261.0018 C12H10BrN2+ 1 261.0022 -1.45
261.9931 C12H9[81]BrN2+ 1 261.9929 0.71
263.0008 C11H10BrN3+ 1 263.0053 -17.01
264.0062 C10[13]CH10BrN3+ 1 264.0092 -11.09
286.9822 C13H8BrN2O+ 1 286.9815 2.46
288.0136 C13H11BrN3+ 1 288.0131 1.72
289.0159 C12[13]CH11BrN3+ 1 289.017 -3.72
290.0112 C13H11[81]BrN3+ 1 290.0116 -1.35
291.0115 C12[13]CH11BrN2O+ 1 291.0088 9.05
316.0089 C14H11BrN3O+ 1 316.008 2.78
317.0116 C13[13]CH11BrN3O+ 1 317.0119 -1.05
318.0069 C14H11[81]BrN3O+ 1 318.0065 1.26
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
60.0549 984 16
80.0488 1208 19
133.0518 720 11
159.0556 308 5
181.0754 1224 20
182.0838 31968 524
183.0867 3144 51
183.9752 5612 92
185.9727 4092 67
192.0667 432 7
193.0726 376 6
208.0867 5560 91
209.0946 32780 537
210.0796 1004 16
210.0986 3424 56
210.9679 1596 26
211.9689 824 13
213.9664 544 8
236.0815 604 9
237.0876 816 13
258.9891 1548 25
259.9942 4636 76
261.0018 10212 167
261.9931 3332 54
263.0008 9564 156
264.0062 436 7
286.9822 528 8
288.0136 16272 266
289.0159 2092 34
290.0112 12464 204
291.0115 920 15
316.0089 60908 999
317.0116 8868 145
318.0069 53028 869
//
