ACCESSION: MSBNK-Athens_Univ-AU159605
RECORD_TITLE: 7-amino-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 1596
CH$NAME: 7-amino-flunitrazepam
CH$NAME: 7-Aminoflunitrazepam
CH$NAME: 7-amino-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H14FN3O
CH$EXACT_MASS: 283.1120903
CH$SMILES: CN1C2=CC=C(N)C=C2C(=NCC1=O)C1=CC=CC=C1F
CH$IUPAC: InChI=1S/C16H14FN3O/c1-20-14-7-6-10(18)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)17/h2-8H,9,18H2,1H3
CH$LINK: CAS
34084-50-9
CH$LINK: PUBCHEM
CID:92294
CH$LINK: INCHIKEY
LTCDLGUFORGHGY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
83325
CH$LINK: COMPTOX
DTXSID40187682
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.2 min
AC$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 284.1193
MS$FOCUSED_ION: PRECURSOR_M/Z 284.1194
MS$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: splash10-002o-0790000000-ea8f4cbacc671a33e9ba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0538 C4H6FN3+ 3 115.054 -1.55
116.0486 C8H6N+ 2 116.0495 -7.46
117.0441 C7H5N2+ 2 117.0447 -5.64
117.0563 C8H7N+ 2 117.0573 -8.6
118.0518 C7H6N2+ 2 118.0525 -6.08
118.0635 C8H8N+ 1 118.0651 -13.86
121.0745 C7H9N2+ 2 121.076 -12.72
122.0391 C7H5FN+ 1 122.0401 -7.98
123.0234 C10H3+ 3 123.0229 3.46
129.0432 C8H5N2+ 2 129.0447 -12.18
132.0425 C8H6NO+ 1 132.0444 -14.2
133.0443 C9H6F+ 1 133.0448 -4.01
134.0388 C8H5FN+ 1 134.0401 -9.22
134.0572 C8H8NO+ 1 134.06 -20.89
134.0818 C8H10N2+ 1 134.0838 -15.09
135.0908 C8H11N2+ 2 135.0917 -6.73
136.0546 C8H7FN+ 1 136.0557 -8.08
136.0936 C3H12N4O2+ 1 136.0955 -13.55
139.0536 C6H6FN3+ 3 139.054 -3.27
140.048 C10H6N+ 2 140.0495 -10.59
141.0682 C6H8FN3+ 3 141.0697 -10.14
143.0591 C9H7N2+ 2 143.0604 -9.02
144.0542 C8H6N3+ 3 144.0556 -10.19
145.0744 C9H9N2+ 2 145.076 -11.44
146.0699 C8H8N3+ 3 146.0713 -9.25
147.0563 C8H7N2O+ 1 147.0553 7.01
147.0636 C10H8F+ 1 147.0605 21.09
149.0671 C6H7N5+ 1 149.0696 -16.71
151.0525 C7H6FN3+ 3 151.054 -9.79
152.0607 C7H7FN3+ 3 152.0619 -7.43
153.0679 C7H8FN3+ 3 153.0697 -11.45
154.065 C11H8N+ 2 154.0651 -0.86
158.0698 C9H8N3+ 3 158.0713 -9.32
159.0598 C11H8F+ 1 159.0605 -3.99
160.0859 C9H10N3+ 3 160.0869 -6.33
161.0927 C9H11N3+ 3 161.0947 -12.79
162.0721 C10H9FN+ 1 162.0714 4.42
163.053 C8H6FN3+ 3 163.054 -6.26
163.0853 C9H11N2O+ 1 163.0866 -7.75
164.0504 C9H7FNO+ 2 164.0506 -1.5
164.0585 C8H7FN3+ 2 164.0619 -20.53
165.068 C8H8FN3+ 3 165.0697 -10.4
168.0787 C12H10N+ 2 168.0808 -12.31
169.0635 C10H7N3+ 3 169.0634 0.16
170.0516 C12H7F+ 1 170.0526 -6.33
171.0587 C12H8F+ 2 171.0605 -10.01
172.0552 C11H7FN+ 1 172.0557 -3.06
173.062 C11H8FN+ 2 173.0635 -8.74
174.0701 C11H9FN+ 2 174.0714 -7.17
175.0744 C10[13]CH9FN+ 1 175.0753 -4.76
177.0556 C13H7N+ 2 177.0573 -9.33
181.0457 C13H6F+ 1 181.0448 5.12
181.0867 C13H11N+ 2 181.0886 -10.42
182.0514 C13H7F+ 2 182.0526 -6.92
182.0905 C8H12N3O2+ 1 182.0924 -10.59
183.0593 C13H8F+ 2 183.0605 -6.19
186.0684 C10H8N3O+ 2 186.0662 12.05
187.0771 C12H10FN+ 2 187.0792 -10.89
188.0849 C12H11FN+ 2 188.087 -11.34
191.0699 C14H9N+ 2 191.073 -15.9
192.0681 C13H8N2+ 2 192.0682 -0.41
194.0572 C13H8NO+ 1 194.06 -14.8
195.0902 C13H11N2+ 2 195.0917 -7.41
196.0543 C13H7FN+ 2 196.0557 -7.22
196.0743 C13H10NO+ 1 196.0757 -6.99
196.0941 C8H12N4O2+ 1 196.0955 -7.02
197.0617 C13H8FN+ 2 197.0635 -9.16
198.0702 C13H9FN+ 2 198.0714 -5.98
200.0853 C13H11FN+ 2 200.087 -8.32
201.0882 C12[13]CH11FN+ 1 201.0909 -13.61
203.0588 C14H7N2+ 2 203.0604 -7.62
204.0642 C14H8N2+ 1 204.0682 -19.61
208.0545 C14H7FN+ 2 208.0557 -5.71
211.0784 C14H10FN+ 2 211.0792 -3.73
213.0812 C13H10FN2+ 1 213.0823 -5.04
214.066 C13H9FNO+ 2 214.0663 -1.37
214.0872 C12[13]CH10FN2+ 1 214.0862 4.75
215.0965 C13H12FN2+ 1 215.0979 -6.56
216.1002 C11H12N4O+ 3 216.1006 -1.6
218.0823 C15H10N2+ 2 218.0838 -7.32
221.0711 C14H9N2O+ 2 221.0709 0.8
221.0919 C14H11N3+ 3 221.0947 -12.92
222.0713 C15H9FN+ 2 222.0714 -0.43
222.1007 C13[13]CH11N3+ 1 222.0987 9.08
226.0892 C14H11FN2+ 1 226.0901 -3.77
227.0948 C14H12FN2+ 1 227.0979 -13.61
228.0821 C14H11FNO+ 1 228.0819 0.62
228.099 C13[13]CH12FN2+ 1 228.1018 -12.51
229.1125 C14H14FN2+ 1 229.1136 -4.71
234.1019 C15H12N3+ 2 234.1026 -2.74
235.1087 C15H13N3+ 2 235.1104 -7.04
236.1167 C15H14N3+ 2 236.1182 -6.3
237.0809 C15H10FN2+ 1 237.0823 -5.52
238.0768 C14H9FN3+ 2 238.0775 -2.94
239.0623 C14H8FN2O+ 1 239.0615 3.34
239.0822 C13[13]CH9FN3+ 1 239.0814 3.35
240.0926 C14H11FN3+ 2 240.0932 -2.38
241.0972 C14H12FN3+ 2 241.101 -15.6
242.1009 C13[13]CH12FN3+ 1 242.1049 -16.34
248.0806 C15H10N3O+ 1 248.0818 -4.95
249.0898 C15H11N3O+ 1 249.0897 0.39
250.0968 C15H12N3O+ 1 250.0975 -2.86
255.0933 C15H12FN2O+ 1 255.0928 1.82
255.1147 C15H14FN3+ 1 255.1166 -7.45
256.122 C15H15FN3+ 1 256.1245 -9.4
268.0874 C15H11FN3O+ 1 268.0881 -2.62
PK$NUM_PEAK: 106
PK$PEAK: m/z int. rel.int.
115.0538 1144 6
116.0486 5560 29
117.0441 1948 10
117.0563 5136 27
118.0518 2528 13
118.0635 5120 27
121.0745 4684 24
122.0391 8612 45
123.0234 2564 13
129.0432 1100 5
132.0425 2724 14
133.0443 4188 22
134.0388 7244 38
134.0572 1292 6
134.0818 4024 21
135.0908 137160 725
136.0546 4268 22
136.0936 9000 47
139.0536 2584 13
140.048 1892 10
141.0682 1008 5
143.0591 3120 16
144.0542 20300 107
145.0744 2244 11
146.0699 25792 136
147.0563 2000 10
147.0636 1828 9
149.0671 2608 13
151.0525 2932 15
152.0607 8752 46
153.0679 9908 52
154.065 1352 7
158.0698 7708 40
159.0598 2240 11
160.0859 5996 31
161.0927 4228 22
162.0721 2408 12
163.053 2416 12
163.0853 1760 9
164.0504 1296 6
164.0585 1436 7
165.068 5916 31
168.0787 6424 33
169.0635 3684 19
170.0516 4792 25
171.0587 5736 30
172.0552 2356 12
173.062 1600 8
174.0701 9272 49
175.0744 1700 8
177.0556 2756 14
181.0457 1304 6
181.0867 23492 124
182.0514 2632 13
182.0905 3328 17
183.0593 58548 309
186.0684 3528 18
187.0771 4380 23
188.0849 3648 19
191.0699 5812 30
192.0681 6488 34
194.0572 1544 8
195.0902 20532 108
196.0543 2048 10
196.0743 1756 9
196.0941 3140 16
197.0617 3352 17
198.0702 49208 260
200.0853 11740 62
201.0882 1732 9
203.0588 1528 8
204.0642 1704 9
208.0545 4620 24
211.0784 61932 327
213.0812 16908 89
214.066 1448 7
214.0872 3736 19
215.0965 8312 43
216.1002 1316 6
218.0823 2892 15
221.0711 1812 9
221.0919 13920 73
222.0713 3308 17
222.1007 2800 14
226.0892 163848 866
227.0948 41100 217
228.0821 3304 17
228.099 4840 25
229.1125 2272 12
234.1019 4252 22
235.1087 1984 10
236.1167 3916 20
237.0809 2716 14
238.0768 23268 123
239.0623 1436 7
239.0822 5088 26
240.0926 188912 999
241.0972 37128 196
242.1009 3600 19
248.0806 1360 7
249.0898 1632 8
250.0968 1388 7
255.0933 1096 5
255.1147 4336 22
256.122 2328 12
268.0874 3252 17
//
