ACCESSION: MSBNK-Athens_Univ-AU159505
RECORD_TITLE: Flunitrazepam; LC-ESI-QTOF; MS2; CE: 50 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 50 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 327.1372
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: splash10-000i-0590000000-f32a6119c0a1af4b09f1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
116.0482 C8H6N+ 4 116.0495 -11.02
117.0575 C8H7N+ 2 117.0573 1.66
118.0642 C8H8N+ 4 118.0651 -8.24
119.072 C8H9N+ 4 119.073 -8.06
120.0757 C3H10N3O2+ 3 120.0768 -8.43
122.0404 C7H5FN+ 1 122.0401 2.93
123.0239 C7H4FO+ 3 123.0241 -1.61
129.043 C5H7NO3+ 3 129.042 7.07
132.0433 C8H6NO+ 3 132.0444 -8.54
134.04 C8H5FN+ 2 134.0401 -0.69
135.0453 C5H8FO3+ 5 135.0452 0.92
143.0596 C9H7N2+ 3 143.0604 -5.31
144.066 C6H10NO3+ 3 144.0655 3.67
145.0518 C9H7NO+ 2 145.0522 -2.61
145.0739 C6H11NO3+ 3 145.0733 3.52
146.0555 C4H8N3O3+ 2 146.056 -3.3
147.0674 C9H9NO+ 2 147.0679 -2.97
148.0549 C9H7FN+ 4 148.0557 -5.76
151.053 C7H6FN3+ 5 151.054 -6.82
152.0603 C4H9FN2O3+ 5 152.0592 7.52
159.0598 C11H8F+ 2 159.0605 -4.26
163.0521 C5H8FN2O3+ 5 163.0513 4.72
164.0615 C8H7FN3+ 5 164.0619 -2.37
165.0685 C8H8FN3+ 5 165.0697 -7.39
166.0737 C8H10N2O2+ 2 166.0737 -0.12
167.0728 C12H9N+ 4 167.073 -0.7
168.0556 C10H6N3+ 5 168.0556 -0.38
169.063 C10H7N3+ 5 169.0634 -2.48
171.0566 C7H8FN2O2+ 3 171.0564 0.72
172.0559 C11H7FN+ 2 172.0557 0.99
173.0648 C11H8FN+ 1 173.0635 7.54
174.0587 C10H7FN2+ 3 174.0588 -0.22
175.0643 C7H10FNO3+ 3 175.0639 2.41
177.0555 C10H9O3+ 5 177.0546 4.77
178.0641 C13H8N+ 5 178.0651 -5.89
179.0579 C9H9NO3+ 3 179.0577 1.15
179.0729 C13H9N+ 5 179.073 -0.45
180.0789 C10H12O3+ 5 180.0781 4.49
181.0851 C8H11N3O2+ 4 181.0846 2.64
182.0514 C13H7F+ 3 182.0526 -6.6
183.0593 C13H8F+ 3 183.0605 -6.19
184.0648 C12[13]CH8F+ 1 184.0644 2.51
185.0636 C12H8FN+ 4 185.0635 0.63
185.0725 C8H10FN2O2+ 3 185.0721 2.36
186.0706 C12H9FN+ 4 186.0714 -4.03
190.0641 C14H8N+ 5 190.0651 -5.58
191.0706 C11H11O3+ 5 191.0703 1.85
192.0797 C14H10N+ 5 192.0808 -5.78
193.086 C11H13O3+ 5 193.0859 0.59
194.096 C14H12N+ 4 194.0964 -2.31
195.0597 C14H8F+ 4 195.0605 -3.63
196.0549 C13H7FN+ 5 196.0557 -4.1
196.0652 C9H9FN2O2+ 3 196.0643 4.97
198.0701 C13H9FN+ 5 198.0714 -6.5
199.0545 C16H7+ 5 199.0542 1.22
199.0749 C12[13]CH9FN+ 1 199.0753 -1.72
200.084 C10H13FO3+ 5 200.0843 -1.44
202.0637 C12H10O3+ 5 202.0624 6.38
203.0695 C10H9N3O2+ 5 203.0689 2.65
204.0651 C11H10NO3+ 3 204.0655 -2.13
204.08 C15H10N+ 5 204.0808 -3.86
205.0754 C14H9N2+ 3 205.076 -2.91
206.0814 C13[13]CH9N2+ 1 206.0799 7.05
207.0855 C11H13NO3+ 2 207.089 -17.09
208.0551 C14H7FN+ 5 208.0557 -3.12
209.062 C11H10FO3+ 5 209.0608 5.45
209.1079 C14H13N2+ 1 209.1073 2.81
212.0854 C11H13FO3+ 5 212.0843 5.29
214.0416 C16H6O+ 5 214.0413 1.27
214.0669 C13H9FNO+ 4 214.0663 3.01
214.0902 C13H11FN2+ 3 214.0901 0.36
218.0825 C12H12NO3+ 3 218.0812 6.07
220.0746 C15H10NO+ 3 220.0757 -4.92
220.0962 C15H12N2+ 2 220.0995 -15
221.1068 C15H13N2+ 1 221.1073 -2.59
225.0812 C14H10FN2+ 3 225.0823 -4.53
226.0643 C14H10O3+ 4 226.0624 8.22
226.0848 C13[13]CH10FN2+ 1 226.0862 -6.01
227.0969 C14H12FN2+ 2 227.0979 -4.51
228.0807 C14H11FNO+ 4 228.0819 -5.27
228.1018 C14H13FN2+ 1 228.1057 -17.1
237.0815 C15H10FN2+ 3 237.0823 -3.19
238.0663 C15H9FNO+ 4 238.0663 0.34
238.0887 C12H13FNO3+ 3 238.0874 5.39
239.0974 C15H12FN2+ 2 239.0979 -2.19
240.1016 C14[13]CH12FN2+ 1 240.1018 -0.73
241.1069 C13H13N4O+ 1 241.1084 -6.35
243.0682 C14H10FNO2+ 2 243.069 -3.27
253.0766 C15H10FN2O+ 2 253.0772 -2.34
255.0903 C15H13NO3+ 2 255.089 5.02
256.0626 C14H9FN2O2+ 1 256.0643 -6.49
267.092 C16H12FN2O+ 2 267.0928 -2.94
268.0997 C16H13FN2O+ 1 268.1006 -3.69
269.103 C14H13N4O2+ 2 269.1033 -1.03
270.0753 C15H11FN2O2+ 1 270.0799 -17.15
272.0952 C15H13FN2O2+ 1 272.0956 -1.18
300.0904 C16H13FN2O3+ 1 300.0905 -0.36
301.0952 C14H12FN5O2+ 2 301.097 -5.82
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
116.0482 720 9
117.0575 1388 17
118.0642 5228 66
119.072 3772 47
120.0757 524 6
122.0404 644 8
123.0239 676 8
129.043 548 6
132.0433 908 11
134.04 924 11
135.0453 416 5
143.0596 3084 39
144.066 1620 20
145.0518 648 8
145.0739 1068 13
146.0555 416 5
147.0674 1476 18
148.0549 576 7
151.053 716 9
152.0603 424 5
159.0598 408 5
163.0521 656 8
164.0615 1396 17
165.0685 7184 91
166.0737 1792 22
167.0728 624 7
168.0556 484 6
169.063 616 7
171.0566 3456 43
172.0559 612 7
173.0648 408 5
174.0587 1512 19
175.0643 436 5
177.0555 728 9
178.0641 1564 19
179.0579 808 10
179.0729 960 12
180.0789 1448 18
181.0851 508 6
182.0514 1604 20
183.0593 29312 372
184.0648 5232 66
185.0636 2024 25
185.0725 1760 22
186.0706 1096 13
190.0641 3800 48
191.0706 3004 38
192.0797 5104 64
193.086 2228 28
194.096 924 11
195.0597 924 11
196.0549 1872 23
196.0652 1384 17
198.0701 24328 309
199.0545 1044 13
199.0749 3884 49
200.084 780 9
202.0637 1528 19
203.0695 540 6
204.0651 500 6
204.08 1416 17
205.0754 13376 169
206.0814 2804 35
207.0855 748 9
208.0551 2976 37
209.062 1664 21
209.1079 400 5
212.0854 25108 319
214.0416 420 5
214.0669 772 9
214.0902 824 10
218.0825 1264 16
220.0746 588 7
220.0962 3164 40
221.1068 10360 131
225.0812 11024 140
226.0643 492 6
226.0848 1816 23
227.0969 4752 60
228.0807 636 8
228.1018 1004 12
237.0815 3880 49
238.0663 704 8
238.0887 4336 55
239.0974 78604 999
240.1016 16724 212
241.1069 2080 26
243.0682 632 8
253.0766 612 7
255.0903 588 7
256.0626 1132 14
267.092 2236 28
268.0997 12052 153
269.103 2260 28
270.0753 612 7
272.0952 1576 20
300.0904 5640 71
301.0952 988 12
//
