ACCESSION: MSBNK-Eawag-EQ371908
RECORD_TITLE: 7-amino-flunitrazepam; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3719
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: 283.11209
CH$SMILES: CN1C(=O)CN=C(C2=C1C=CC(=C2)N)C3=CC=CC=C3F
CH$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: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 284.1182
MS$FOCUSED_ION: PRECURSOR_M/Z 284.1194
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0ktg-7900000000-22b2738be1d3f8d3c07a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -1.23
51.0228 C4H3+ 1 51.0229 -1.5
52.0181 C3H2N+ 1 52.0182 -2.03
52.0307 C4H4+ 1 52.0308 -1.57
53.0021 C3HO+ 1 53.0022 -1.72
53.0385 C4H5+ 1 53.0386 -1.44
54.0337 C3H4N+ 1 54.0338 -1.58
55.0177 C3H3O+ 1 55.0178 -2.2
56.0494 C3H6N+ 1 56.0495 -1.71
57.0134 C3H2F+ 1 57.0135 -1.84
58.0286 C2H4NO+ 1 58.0287 -2.07
59.0291 C3H4F+ 1 59.0292 -1.1
61.0072 FN3+ 2 61.0071 1.53
62.0149 FHN3+ 2 62.0149 0.78
63.0228 FH2N3+ 2 63.0227 1.32
64.018 C4H2N+ 1 64.0182 -2.43
64.0306 FH3N3+ 2 64.0306 0.29
65.0385 FH4N3+ 2 65.0384 1.28
66.0337 C4H4N+ 1 66.0338 -2.05
66.0463 FH5N3+ 2 66.0462 1.03
67.0415 C4H5N+ 1 67.0417 -2.4
67.0541 FH6N3+ 2 67.054 0.64
68.0494 C4H6N+ 1 68.0495 -1.55
74.0149 CHFN3+ 2 74.0149 -0.02
75.0227 CH2FN3+ 2 75.0227 0.18
76.018 C5H2N+ 1 76.0182 -2.7
76.0306 CH3FN3+ 2 76.0306 0.5
77.0384 CH4FN3+ 2 77.0384 0.04
78.0337 C5H4N+ 1 78.0338 -1.99
78.0463 CH5FN3+ 2 78.0462 0.75
79.0289 C4H3N2+ 1 79.0291 -1.83
79.0415 C5H5N+ 1 79.0417 -2.41
79.0541 CH6FN3+ 2 79.054 0.42
80.0493 C5H6N+ 1 80.0495 -2.19
81.0134 C5H2F+ 1 81.0135 -1.91
81.0333 FH4N3O+ 2 81.0333 0.23
81.0446 C4H5N2+ 1 81.0447 -1.66
81.0698 CH8FN3+ 2 81.0697 1.15
82.0524 C4H6N2+ 1 82.0525 -1.58
83.029 C5H4F+ 1 83.0292 -2.23
86.015 C2HFN3+ 2 86.0149 0.79
87.0228 C2H2FN3+ 2 87.0227 0.96
88.0181 C6H2N+ 1 88.0182 -1.2
88.0306 C2H3FN3+ 2 88.0306 0.55
89.0384 C2H4FN3+ 2 89.0384 0.26
90.0337 C6H4N+ 1 90.0338 -1.39
90.0463 C2H5FN3+ 2 90.0462 0.76
91.0415 C6H5N+ 1 91.0417 -1.76
91.0541 C2H6FN3+ 2 91.054 0.58
92.0493 C6H6N+ 1 92.0495 -1.69
93.0572 C6H7N+ 1 93.0573 -1.3
94.065 C6H8N+ 1 94.0651 -1.76
95.049 CH6FN3O+ 2 95.0489 0.41
96.0369 C6H5F+ 1 96.037 -1.04
96.0442 C5H6NO+ 1 96.0444 -1.88
96.068 C5H8N2+ 1 96.0682 -2.29
99.0228 C3H2FN3+ 2 99.0227 0.44
100.0179 C7H2N+ 1 100.0182 -2.25
101.0383 C3H4FN3+ 2 101.0384 -1.25
102.0337 C7H4N+ 1 102.0338 -1.52
102.0463 C3H5FN3+ 2 102.0462 0.96
103.0414 C7H5N+ 1 103.0417 -1.95
104.0493 C7H6N+ 1 104.0495 -1.88
105.0446 C6H5N2+ 1 105.0447 -1.66
105.0571 C7H7N+ 1 105.0573 -2.1
106.0649 C7H8N+ 1 106.0651 -1.75
107.029 C7H4F+ 1 107.0292 -1.82
107.0727 C7H9N+ 1 107.073 -1.97
108.0367 C7H5F+ 1 108.037 -2.68
108.0442 C6H6NO+ 1 108.0444 -1.85
108.0678 C6H8N2+ 1 108.0682 -3.61
108.0806 C7H10N+ 1 108.0808 -2.09
109.0446 C7H6F+ 1 109.0448 -1.79
110.0599 C6H8NO+ 1 110.06 -1.27
111.0227 C4H2FN3+ 2 111.0227 0.03
113.0384 C4H4FN3+ 2 113.0384 0.21
114.0337 C8H4N+ 1 114.0338 -1.01
114.0462 C4H5FN3+ 2 114.0462 -0.02
115.0415 C8H5N+ 1 115.0417 -1.57
115.054 C4H6FN3+ 2 115.054 -0.06
116.0368 C7H4N2+ 1 116.0369 -1.2
116.0493 C8H6N+ 1 116.0495 -1.69
117.0445 C7H5N2+ 1 117.0447 -1.83
117.0571 C8H7N+ 1 117.0573 -2.06
118.0523 C7H6N2+ 1 118.0525 -2.2
118.0648 C8H8N+ 1 118.0651 -2.59
119.0602 C7H7N2+ 1 119.0604 -1.47
120.0369 C8H5F+ 1 120.037 -0.33
120.0442 C7H6NO+ 1 120.0444 -1.92
120.0679 C7H8N2+ 1 120.0682 -2.16
121.0321 C7H4FN+ 1 121.0322 -1.31
122.0398 C7H5FN+ 1 122.0401 -1.83
123.0227 C5H2FN3+ 2 123.0227 0.11
123.035 C6H4FN2+ 1 123.0353 -2.7
125.0384 C5H4FN3+ 2 125.0384 -0.05
126.0337 C9H4N+ 1 126.0338 -0.84
126.0463 C5H5FN3+ 2 126.0462 0.38
127.0412 C9H5N+ 1 127.0417 -3.31
127.0539 C5H6FN3+ 2 127.054 -0.84
128.0493 C9H6N+ 1 128.0495 -1.06
128.0619 C5H7FN3+ 2 128.0619 0.14
129.0444 C8H5N2+ 1 129.0447 -2.21
130.0398 C7H4N3+ 1 130.04 -1.41
131.029 C9H4F+ 1 131.0292 -1.33
131.0602 C8H7N2+ 1 131.0604 -1.1
132.0558 C7H6N3+ 1 132.0556 1.34
132.068 C8H8N2+ 1 132.0682 -1.21
133.0446 C9H6F+ 1 133.0448 -1.84
133.0759 C8H9N2+ 1 133.076 -1.16
134.0397 C8H5FN+ 1 134.0401 -2.49
134.0523 C9H7F+ 1 134.0526 -2.24
134.06 C8H8NO+ 1 134.06 -0.6
134.0833 C8H10N2+ 1 134.0838 -3.95
135.0477 C8H6FN+ 1 135.0479 -1.4
135.0551 C7H7N2O+ 1 135.0553 -1.33
137.0382 C6H4FN3+ 2 137.0384 -1
138.0338 C10H4N+ 1 138.0338 0.03
138.0462 C6H5FN3+ 2 138.0462 -0.09
139.054 C6H6FN3+ 2 139.054 -0.26
140.0492 C10H6N+ 1 140.0495 -1.75
140.0618 C6H7FN3+ 2 140.0619 -0.66
141.0571 C10H7N+ 1 141.0573 -1.35
141.0697 C6H8FN3+ 2 141.0697 0.02
142.0524 C9H6N2+ 1 142.0525 -0.77
143.0488 C5H6FN3O+ 2 143.0489 -0.78
144.0368 C10H5F+ 1 144.037 -1.11
144.0554 C8H6N3+ 1 144.0556 -1.83
145.0447 C10H6F+ 1 145.0448 -0.93
145.0645 C5H8FN3O+ 2 145.0646 -0.91
146.0525 C10H7F+ 1 146.0526 -1.09
146.0587 C7H6N4+ 1 146.0587 -0.33
146.071 C8H8N3+ 1 146.0713 -1.6
147.055 C8H7N2O+ 1 147.0553 -2.04
148.0301 C7H3FN3+ 2 148.0306 -2.92
149.0382 C7H4FN3+ 2 149.0384 -0.92
150.0462 C7H5FN3+ 2 150.0462 -0.15
151.0416 C11H5N+ 1 151.0417 -0.33
151.054 C7H6FN3+ 2 151.054 -0.44
152.0494 C11H6N+ 1 152.0495 -0.69
152.0618 C7H7FN3+ 2 152.0619 -0.41
153.0446 C10H5N2+ 1 153.0447 -0.94
153.0571 C11H7N+ 1 153.0573 -1.11
153.0696 C7H8FN3+ 2 153.0697 -0.44
154.0397 C9H4N3+ 1 154.04 -1.58
154.0648 C11H8N+ 1 154.0651 -2.11
155.0601 C10H7N2+ 1 155.0604 -1.71
156.0364 C11H5F+ 1 156.037 -3.46
156.0562 C6H7FN3O+ 3 156.0568 -3.44
157.0446 C11H6F+ 1 157.0448 -1.43
158.0398 C10H5FN+ 1 158.0401 -1.73
158.0525 C11H7F+ 1 158.0526 -0.82
159.0602 C11H8F+ 1 159.0605 -1.73
161.0635 C10H8FN+ 1 161.0635 0.01
162.0462 C8H5FN3+ 2 162.0462 0.3
163.042 C12H5N+ 1 163.0417 1.9
163.054 C8H6FN3+ 2 163.054 -0.41
164.0492 C12H6N+ 1 164.0495 -1.62
165.0448 C11H5N2+ 1 165.0447 0.52
165.0572 C12H7N+ 1 165.0573 -0.73
165.0695 C8H8FN3+ 2 165.0697 -0.89
166.0649 C12H8N+ 1 166.0651 -1.42
167.0489 C7H6FN3O+ 2 167.0489 -0.49
167.0727 C12H9N+ 1 167.073 -1.44
168.037 C12H5F+ 1 168.037 0.06
168.0439 C11H6NO+ 1 168.0444 -3.16
168.0803 C12H10N+ 1 168.0808 -2.59
169.0445 C12H6F+ 1 169.0448 -1.8
169.0645 C7H8FN3O+ 2 169.0646 -0.6
170.0524 C12H7F+ 1 170.0526 -1.18
170.0597 C11H8NO+ 1 170.06 -2.24
171.0477 C11H6FN+ 1 171.0479 -1.05
171.0601 C12H8F+ 1 171.0605 -1.96
172.0555 C11H7FN+ 1 172.0557 -1.01
173.0506 C10H6FN2+ 1 173.051 -2.27
174.046 C9H5FN3+ 2 174.0462 -1.22
174.0712 C11H9FN+ 1 174.0714 -1.11
175.0414 C13H5N+ 1 175.0417 -1.2
176.0492 C13H6N+ 1 176.0495 -1.57
176.0615 C9H7FN3+ 2 176.0619 -2
177.0444 C12H5N2+ 1 177.0447 -1.66
177.057 C13H7N+ 1 177.0573 -1.47
178.0649 C13H8N+ 1 178.0651 -1.49
179.0601 C12H7N2+ 1 179.0604 -1.42
179.0721 C13H9N+ 1 179.073 -4.75
180.0553 C11H6N3+ 1 180.0556 -1.8
180.0805 C13H10N+ 1 180.0808 -1.48
181.0445 C13H6F+ 1 181.0448 -1.96
182.0395 C12H5FN+ 1 182.0401 -3.04
182.0526 C13H7F+ 1 182.0526 -0.27
183.0602 C13H8F+ 1 183.0605 -1.28
184.0554 C12H7FN+ 1 184.0557 -1.81
185.0634 C12H8FN+ 1 185.0635 -0.43
186.0471 C12H7FO+ 2 186.0475 -2.17
186.0713 C12H9FN+ 1 186.0714 -0.4
187.0551 C12H8FO+ 2 187.0554 -1.17
188.0492 C14H6N+ 1 188.0495 -1.57
189.0449 C13H5N2+ 1 189.0447 0.88
189.0571 C14H7N+ 1 189.0573 -1.06
190.0647 C14H8N+ 1 190.0651 -2.08
191.0601 C13H7N2+ 1 191.0604 -1.65
191.0725 C14H9N+ 1 191.073 -2.41
192.0678 C13H8N2+ 1 192.0682 -1.82
193.076 C13H9N2+ 1 193.076 -0.34
194.0522 C14H7F+ 1 194.0526 -1.96
194.0599 C13H8NO+ 1 194.06 -0.93
194.0837 C13H10N2+ 1 194.0838 -0.87
195.0476 C13H6FN+ 1 195.0479 -1.69
196.0556 C13H7FN+ 1 196.0557 -0.58
196.0756 C13H10NO+ 1 196.0757 -0.61
197.0507 C12H6FN2+ 1 197.051 -1.28
197.0632 C13H8FN+ 1 197.0635 -1.47
198.071 C13H9FN+ 1 198.0714 -1.94
199.0667 C12H8FN2+ 1 199.0666 0.69
201.0572 C15H7N+ 1 201.0573 -0.75
202.0522 C14H6N2+ 1 202.0525 -1.98
203.06 C14H7N2+ 1 203.0604 -2.04
204.0553 C13H6N3+ 1 204.0556 -1.44
205.0757 C14H9N2+ 1 205.076 -1.34
206.0835 C14H10N2+ 1 206.0838 -1.6
207.0483 C14H6FN+ 1 207.0479 1.99
208.0553 C14H7FN+ 1 208.0557 -1.89
209.063 C14H8FN+ 1 209.0635 -2.43
210.0585 C13H7FN2+ 1 210.0588 -1.28
210.0709 C14H9FN+ 1 210.0714 -2.11
212.0502 C13H7FNO+ 2 212.0506 -1.83
212.0743 C13H9FN2+ 1 212.0744 -0.56
214.0421 C16H6O+ 2 214.0413 3.9
216.0677 C15H8N2+ 1 216.0682 -2.08
217.0634 C14H7N3+ 1 217.0634 0.01
218.071 C14H8N3+ 1 218.0713 -1.44
219.0796 C14H9N3+ 3 219.0791 2.47
220.0866 C14H10N3+ 1 220.0869 -1.56
221.0502 C14H6FN2+ 1 221.051 -3.59
221.0708 C14H9N2O+ 1 221.0709 -0.77
222.046 C13H5FN3+ 1 222.0462 -0.73
223.0662 C14H8FN2+ 1 223.0666 -1.85
224.0741 C14H9FN2+ 1 224.0744 -1.28
225.082 C14H10FN2+ 1 225.0823 -1.35
229.0527 C16H7NO+ 1 229.0522 1.94
238.0773 C14H9FN3+ 1 238.0775 -0.89
240.0923 C14H11FN3+ 1 240.0932 -3.51
PK$NUM_PEAK: 242
PK$PEAK: m/z int. rel.int.
50.015 4063189.2 126
51.0228 3869248 120
52.0181 765910.8 23
52.0307 199765 6
53.0021 926166.2 28
53.0385 6853747.5 213
54.0337 2295115.5 71
55.0177 325173.4 10
56.0494 393514.1 12
57.0134 1814319.9 56
58.0286 548062.4 17
59.0291 553794.1 17
61.0072 156653.5 4
62.0149 1283138.4 39
63.0228 13140884 408
64.018 720168.2 22
64.0306 760287.1 23
65.0385 18894050 587
66.0337 878548.8 27
66.0463 12468903 387
67.0415 3228489 100
67.0541 1425978 44
68.0494 1636638.1 50
74.0149 1741181.1 54
75.0227 10028352 311
76.018 1966249.4 61
76.0306 597639.4 18
77.0384 11898158 369
78.0337 4278798.5 133
78.0463 4238813 131
79.0289 438626.3 13
79.0415 1004328.9 31
79.0541 6196724 192
80.0493 5304932 164
81.0134 498321.3 15
81.0333 743603.2 23
81.0446 2211199.5 68
81.0698 125896.8 3
82.0524 201787 6
83.029 5899592.5 183
86.015 125396.4 3
87.0228 526514.7 16
88.0181 442361.8 13
88.0306 158384.7 4
89.0384 11672224 362
90.0337 10664074 331
90.0463 2390781.8 74
91.0415 2552745.5 79
91.0541 3303970 102
92.0493 11330655 352
93.0572 32131722 999
94.065 1780972.6 55
95.049 18786864 584
96.0369 187765.4 5
96.0442 2482132.5 77
96.068 1037040.7 32
99.0228 882042.6 27
100.0179 85805.7 2
101.0383 159759.1 4
102.0337 3922996.8 121
102.0463 432596.7 13
103.0414 477107.6 14
104.0493 23638916 734
105.0446 16418519 510
105.0571 1433521.2 44
106.0649 13222436 411
107.029 3317892.5 103
107.0727 1531946.4 47
108.0367 338112.2 10
108.0442 888026.6 27
108.0678 143773.3 4
108.0806 712829.5 22
109.0446 3288914.8 102
110.0599 1122400.9 34
111.0227 123333.1 3
113.0384 1444766.5 44
114.0337 1011080.9 31
114.0462 360603.6 11
115.0415 621795.2 19
115.054 3459509 107
116.0368 116958.7 3
116.0493 1619825.9 50
117.0445 4046470.5 125
117.0571 2017436.4 62
118.0523 1172147.9 36
118.0648 735029.4 22
119.0602 8999919 279
120.0369 408368.9 12
120.0442 1113805.4 34
120.0679 588665.6 18
121.0321 203714 6
122.0398 863869.1 26
123.0227 550655.5 17
123.035 1083221.9 33
125.0384 1729837.9 53
126.0337 144064.7 4
126.0463 1531182.8 47
127.0412 170516.4 5
127.0539 918650.7 28
128.0493 705442.4 21
128.0619 701201.7 21
129.0444 1623542.5 50
130.0398 4590254 142
131.029 199606.6 6
131.0602 2882108.8 89
132.0558 140925.4 4
132.068 1414185 43
133.0446 8307501 258
133.0759 761127.2 23
134.0397 178364 5
134.0523 99239.1 3
134.06 334947.8 10
134.0833 89631.5 2
135.0477 374472.5 11
135.0551 1273292.4 39
137.0382 778704.6 24
138.0338 334699.6 10
138.0462 945687.4 29
139.054 8777895 272
140.0492 6176841.5 192
140.0618 512467.3 15
141.0571 146317.6 4
141.0697 137808.2 4
142.0524 99292.4 3
143.0488 384839.8 11
144.0368 486780.2 15
144.0554 1657389.6 51
145.0447 185696.2 5
145.0645 845659.3 26
146.0525 2068460.5 64
146.0587 156460.8 4
146.071 918305.2 28
147.055 133654.3 4
148.0301 100713.1 3
149.0382 1498391 46
150.0462 5165865.5 160
151.0416 327025 10
151.054 3147083 97
152.0494 868255.1 26
152.0618 9264749 288
153.0446 508409 15
153.0571 890679.3 27
153.0696 681007 21
154.0397 131048.2 4
154.0648 517457.2 16
155.0601 1455987.9 45
156.0364 86637.6 2
156.0562 105255.8 3
157.0446 5023137 156
158.0398 1089569.6 33
158.0525 312520 9
159.0602 735561.9 22
161.0385 355596.0313 11
161.0635 303510 9
162.0462 632409.3 19
163.042 337681.3 10
163.054 6296422.5 195
164.0492 6026729.5 187
165.0448 686528.1 21
165.0572 1116736.2 34
165.0695 1199086 37
166.0649 5192916 161
167.0489 371764.9 11
167.0727 2552256.8 79
168.037 1068442.9 33
168.0439 136180.9 4
168.0803 126961.2 3
169.0445 497351.7 15
169.0645 6387519.5 198
170.0524 8979847 279
170.0597 1007250.2 31
171.0477 347490.6 10
171.0601 1405073 43
172.0555 934619.1 29
173.0506 922850.1 28
174.046 389718.6 12
174.0712 356709.6 11
175.0414 1385129.6 43
176.0492 945440.2 29
176.0615 102241.4 3
177.0444 397552.2 12
177.057 4658160 144
178.0649 3949197 122
179.0601 3657464 113
179.0721 982782.3 30
180.0553 349746.7 10
180.0805 1264032 39
181.0445 5608127 174
182.0395 416456.8 12
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//
