ACCESSION: MSBNK-Athens_Univ-AU159504
RECORD_TITLE: Flunitrazepam; LC-ESI-QTOF; MS2; CE: 40 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 40 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 327.1368
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: splash10-014i-0292000000-910e58767edf9829ae76
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
117.0579 C5H8FNO+ 2 117.0584 -4.87
118.064 C8H8N+ 4 118.0651 -9.39
119.0722 C8H9N+ 4 119.073 -6.46
123.0233 C10H3+ 3 123.0229 3.03
131.0611 C5H8FN2O+ 2 131.0615 -3.06
132.0438 C8H6NO+ 2 132.0444 -4.29
134.0389 C8H5FN+ 4 134.0401 -8.59
143.0589 C6H9NO3+ 3 143.0577 8.57
144.0668 C6H10NO3+ 3 144.0655 8.58
145.0517 C9H7NO+ 2 145.0522 -3.22
145.0737 C6H11NO3+ 2 145.0733 2.33
147.0667 C9H9NO+ 3 147.0679 -8.01
148.0704 C4H10N3O3+ 2 148.0717 -8.52
164.0624 C13H8+ 4 164.0621 1.97
165.0662 C8H9N2O2+ 4 165.0659 1.97
166.0762 C8H9FN3+ 5 166.0775 -7.68
170.0512 C12H7F+ 3 170.0526 -8.44
171.0561 C7H8FN2O2+ 2 171.0564 -1.69
172.0597 C10H8N2O+ 2 172.0631 -20.08
174.0566 C7H9FNO3+ 3 174.0561 2.76
179.0571 C9H9NO3+ 2 179.0577 -3.2
179.07 C5H10FN3O3+ 5 179.0701 -0.52
182.0516 C13H7F+ 3 182.0526 -5.59
183.0593 C13H8F+ 3 183.0605 -6.58
184.0654 C12[13]CH8F+ 1 184.0644 5.41
185.0679 C11H9N2O+ 2 185.0709 -16.24
186.0723 C12H9FN+ 2 186.0714 4.89
190.0634 C11H10O3+ 5 190.0624 4.78
191.0457 C9H7N2O3+ 4 191.0451 2.79
191.0707 C11H11O3+ 5 191.0703 2.2
192.0797 C14H10N+ 5 192.0808 -5.64
193.0865 C11H13O3+ 5 193.0859 3.07
196.0574 C13H7FN+ 2 196.0557 8.79
198.0698 C10H11FO3+ 5 198.0687 5.76
199.0558 C13H8FO+ 4 199.0554 2.22
199.0763 C10H12FO3+ 5 199.0765 -0.91
200.0849 C10H13FO3+ 5 200.0843 3.13
204.0794 C12H12O3+ 5 204.0781 6.44
205.0747 C14H9N2+ 3 205.076 -6.53
206.0799 C13[13]CH9N2+ 1 206.0799 -0.13
208.0542 C11H9FO3+ 5 208.053 5.76
209.0616 C11H10FO3+ 5 209.0608 3.64
209.1067 C14H13N2+ 1 209.1073 -3.01
212.0849 C11H13FO3+ 5 212.0843 2.81
214.0653 C16H8N+ 5 214.0651 0.92
214.0869 C10H13FNO3+ 3 214.0874 -2.5
219.0909 C15H11N2+ 3 219.0917 -3.45
220.0963 C15H12N2+ 2 220.0995 -14.6
221.1064 C15H13N2+ 1 221.1073 -4.03
222.071 C15H9FN+ 5 222.0714 -1.67
223.0732 C13H9N3O+ 4 223.074 -3.63
224.0739 C14H9FN2+ 3 224.0744 -2.22
225.0812 C14H10FN2+ 3 225.0823 -4.81
226.0862 C13[13]CH10FN2+ 1 226.0862 0.25
227.0731 C14H10FNO+ 4 227.0741 -4.42
227.0977 C14H12FN2+ 2 227.0979 -1.06
228.0805 C14H11FNO+ 4 228.0819 -6.39
228.1032 C14H13FN2+ 1 228.1057 -11.1
237.081 C15H10FN2+ 3 237.0823 -5.32
238.066 C15H9FNO+ 4 238.0663 -1.23
238.0878 C12H13FNO3+ 3 238.0874 1.62
240.1033 C15H13FN2+ 1 240.1057 -10.2
241.078 C14H10FN2O+ 2 241.0772 3.48
241.1073 C13H13N4O+ 1 241.1084 -4.5
243.0692 C14H10FNO2+ 2 243.069 0.8
249.1025 C16H13N2O+ 1 249.1022 1.17
253.0759 C15H10FN2O+ 2 253.0772 -5.15
255.0919 C15H12FN2O+ 2 255.0928 -3.46
256.0651 C14H9FN2O2+ 1 256.0643 3.34
256.0983 C15H13FN2O+ 1 256.1006 -8.99
257.0712 C14H10FN2O2+ 1 257.0721 -3.28
258.0758 C14H11FN2O2+ 1 258.0799 -15.92
267.0929 C16H12FN2O+ 2 267.0928 0.27
268.1003 C16H13FN2O+ 1 268.1006 -1.25
269.103 C14H13N4O2+ 2 269.1033 -1.12
270.0684 C16H11FO3+ 2 270.0687 -1.14
270.1049 C14[13]C2H13FN2O+ 1 270.1079 -11
271.0864 C15H12FN2O2+ 1 271.0877 -4.81
272.0944 C15H13FN2O2+ 1 272.0956 -4.31
273.0962 C14H12FN3O2+ 1 273.0908 19.78
283.086 C16H12FN2O2+ 1 283.0877 -6.14
286.0978 C15H13FN3O2+ 1 286.0986 -2.73
300.09 C16H13FN2O3+ 1 300.0905 -1.72
301.0929 C14H13N4O4+ 2 301.0931 -0.71
302.0968 C15H13FN3O3+ 1 302.0935 10.76
314.0929 C16H13FN3O3+ 1 314.0935 -2.15
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
117.0579 524 6
118.064 2580 30
119.0722 3768 45
123.0233 996 11
131.0611 508 6
132.0438 460 5
134.0389 928 11
143.0589 1860 22
144.0668 744 8
145.0517 904 10
145.0737 976 11
147.0667 2984 35
148.0704 492 5
164.0624 712 8
165.0662 2364 28
166.0762 596 7
170.0512 3652 43
171.0561 840 10
172.0597 640 7
174.0566 576 6
179.0571 740 8
179.07 432 5
182.0516 588 7
183.0593 8296 99
184.0654 2012 24
185.0679 832 9
186.0723 420 5
190.0634 992 11
191.0457 532 6
191.0707 828 9
192.0797 1208 14
193.0865 1136 13
196.0574 508 6
198.0698 8772 105
199.0558 484 5
199.0763 2172 26
200.0849 880 10
204.0794 628 7
205.0747 6940 83
206.0799 1176 14
208.0542 616 7
209.0616 760 9
209.1067 464 5
212.0849 16144 193
214.0653 820 9
214.0869 720 8
219.0909 5364 64
220.0963 2632 31
221.1064 9328 112
222.071 5640 67
223.0732 2224 26
224.0739 3316 39
225.0812 7872 94
226.0862 1736 20
227.0731 724 8
227.0977 4932 59
228.0805 1864 22
228.1032 1520 18
237.081 1292 15
238.066 696 8
238.0878 2264 27
240.1033 27140 326
241.078 804 9
241.1073 3472 41
243.0692 972 11
249.1025 724 8
253.0759 512 6
255.0919 1056 12
256.0651 480 5
256.0983 940 11
257.0712 1292 15
258.0758 596 7
267.0929 4228 50
268.1003 83156 999
269.103 14408 173
270.0684 1304 15
270.1049 1268 15
271.0864 508 6
272.0944 4676 56
273.0962 820 9
283.086 880 10
286.0978 2284 27
300.09 38640 464
301.0929 6680 80
302.0968 716 8
314.0929 6400 76
//
