ACCESSION: MSBNK-Athens_Univ-AU159503
RECORD_TITLE: Flunitrazepam; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.12.07
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1595
CH$NAME: Flunitrazepam
CH$NAME: 5-(2-fluorophenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H12FN3O3
CH$EXACT_MASS: 313.0862695
CH$SMILES: CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=C(F)C=CC=C1
CH$IUPAC: InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3
CH$LINK: CAS
1622-62-4
CH$LINK: KEGG
D01230
CH$LINK: PUBCHEM
CID:3380
CH$LINK: INCHIKEY
PPTYJKAXVCCBDU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3263
CH$LINK: COMPTOX
DTXSID7023065
AC$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 30 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$CHROMATOGRAPHY: RETENTION_TIME 7.6 min
AC$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 327.1367
MS$FOCUSED_ION: PRECURSOR_M/Z 314.0935
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-02t9-0098000000-ed4fc29ca5e103e7e7ac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0734 C8H9N+ 2 119.073 3.94
123.0229 C10H3+ 3 123.0229 -0.36
147.0663 C9H9NO+ 3 147.0679 -10.36
165.0648 C8H9N2O2+ 2 165.0659 -6.68
172.0614 C10H8N2O+ 2 172.0631 -10.09
183.06 C13H8F+ 3 183.0605 -2.24
190.061 C9H8N3O2+ 4 190.0611 -0.61
191.0439 C9H7N2O3+ 2 191.0451 -6.34
193.0598 C9H9N2O3+ 2 193.0608 -5.01
197.0621 C10H10FO3+ 5 197.0608 6.21
198.0702 C13H9FN+ 5 198.0714 -5.79
199.0769 C10H12FO3+ 5 199.0765 1.86
205.0757 C14H9N2+ 3 205.076 -1.6
210.0698 C11H11FO3+ 5 210.0687 5.41
212.0842 C11H13FO3+ 5 212.0843 -0.58
213.0842 C13H10FN2+ 2 213.0823 9.27
214.0643 C16H8N+ 5 214.0651 -3.94
219.0914 C15H11N2+ 3 219.0917 -1.07
221.1063 C15H13N2+ 1 221.1073 -4.49
222.071 C15H9FN+ 5 222.0714 -1.62
225.0819 C14H10FN2+ 3 225.0823 -1.61
227.0745 C14H10FNO+ 3 227.0741 1.86
227.0967 C14H12FN2+ 2 227.0979 -5.37
228.0799 C14H12O3+ 4 228.0781 8.13
228.1044 C14H13FN2+ 1 228.1057 -5.7
238.0881 C12H13FNO3+ 3 238.0874 3.15
240.0681 C14H9FN2O+ 2 240.0693 -5.37
240.1042 C15H13FN2+ 1 240.1057 -6.22
241.0761 C14H10FN2O+ 2 241.0772 -4.35
241.1086 C13H13N4O+ 1 241.1084 0.77
243.0677 C14H10FNO2+ 2 243.069 -5.56
256.0996 C15H13FN2O+ 1 256.1006 -4.08
257.0711 C14H10FN2O2+ 1 257.0721 -3.98
258.0761 C14H11FN2O2+ 1 258.0799 -14.74
267.0924 C16H12FN2O+ 2 267.0928 -1.62
268.1004 C16H13FN2O+ 1 268.1006 -0.94
269.1032 C14H13N4O2+ 2 269.1033 -0.51
270.067 C14H9FN3O2+ 2 270.0673 -1.29
270.1057 C14[13]C2H13FN2O+ 1 270.1079 -8.16
271.0849 C15H12FN2O2+ 1 271.0877 -10.57
272.0949 C15H13FN2O2+ 1 272.0956 -2.41
273.0976 C13H13N4O3+ 3 273.0982 -2.38
283.0863 C16H12FN2O2+ 1 283.0877 -5.19
284.0855 C15H11FN3O2+ 1 284.083 8.72
285.0908 C15H12FN3O2+ 1 285.0908 -0.08
286.0982 C15H13FN3O2+ 1 286.0986 -1.6
287.0996 C13H13N5O3+ 2 287.1013 -5.75
300.0903 C16H13FN2O3+ 1 300.0905 -0.73
301.093 C14H13N4O4+ 2 301.0931 -0.59
302.0937 C15H13FN3O3+ 1 302.0935 0.63
314.0936 C16H13FN3O3+ 1 314.0935 0.09
315.0964 C15[13]CFN3O3+ 1 315.0966 -0.63
316.0987 C14[13]C2FN3O3+ 1 316.0991 -1.27
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
119.0734 940 6
123.0229 1016 6
147.0663 1724 11
165.0648 4632 31
172.0614 968 6
183.06 1164 8
190.061 1004 6
191.0439 1536 10
193.0598 2576 17
197.0621 2348 16
198.0702 1504 10
199.0769 1516 10
205.0757 1392 9
210.0698 3620 24
212.0842 3536 24
213.0842 1128 7
214.0643 1088 7
219.0914 1460 10
221.1063 2036 14
222.071 768 5
225.0819 1844 12
227.0745 988 6
227.0967 3044 20
228.0799 2436 16
228.1044 2372 16
238.0881 736 5
240.0681 4348 29
240.1042 14604 100
241.0761 980 6
241.1086 1944 13
243.0677 796 5
256.0996 3440 23
257.0711 4860 33
258.0761 1084 7
267.0924 4756 32
268.1004 145280 999
269.1032 21840 150
270.067 1248 8
270.1057 2564 17
271.0849 796 5
272.0949 2828 19
273.0976 748 5
283.0863 2484 17
284.0855 1092 7
285.0908 756 5
286.0982 13880 95
287.0996 2712 18
300.0903 63288 435
301.093 9904 68
302.0937 1088 7
314.0936 143960 989
315.0965 23304 160
316.0987 2360 16
//
