ACCESSION: MSBNK-Eawag-EQ371907
RECORD_TITLE: 7-amino-flunitrazepam; LC-ESI-QFT; MS2; CE: 120; 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 120 (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-4910000000-a57f3641c39579e811a2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -2.43
51.0228 C4H3+ 1 51.0229 -2.09
52.0181 C3H2N+ 1 52.0182 -2.03
52.0306 C4H4+ 1 52.0308 -2.14
53.0385 C4H5+ 1 53.0386 -1.44
54.0337 C3H4N+ 1 54.0338 -1.77
55.0178 C3H3O+ 1 55.0178 -1.47
56.0494 C3H6N+ 1 56.0495 -0.99
57.0134 C3H2F+ 1 57.0135 -1.66
58.0286 C2H4NO+ 1 58.0287 -2.07
59.029 C3H4F+ 1 59.0292 -2.28
62.0148 FHN3+ 2 62.0149 -1.32
63.0228 FH2N3+ 2 63.0227 1
64.018 C4H2N+ 1 64.0182 -2.27
64.0306 FH3N3+ 2 64.0306 1.22
65.0385 FH4N3+ 2 65.0384 1.28
66.0337 C4H4N+ 1 66.0338 -1.75
66.0463 FH5N3+ 2 66.0462 1.03
67.0415 C4H5N+ 1 67.0417 -1.95
67.0541 FH6N3+ 2 67.054 1.09
68.0494 C4H6N+ 1 68.0495 -1.85
74.0149 CHFN3+ 2 74.0149 -0.43
75.0227 CH2FN3+ 2 75.0227 0.18
76.018 C5H2N+ 1 76.0182 -2.44
76.0306 CH3FN3+ 2 76.0306 0.9
77.0384 CH4FN3+ 2 77.0384 -0.22
78.0337 C5H4N+ 1 78.0338 -1.99
78.0462 CH5FN3+ 2 78.0462 0.36
79.0415 C5H5N+ 1 79.0417 -2.41
79.0541 CH6FN3+ 2 79.054 0.29
80.0493 C5H6N+ 1 80.0495 -2.44
81.0333 FH4N3O+ 2 81.0333 0.6
81.0445 C4H5N2+ 1 81.0447 -2.52
81.0571 C5H7N+ 1 81.0573 -2.48
81.0696 CH8FN3+ 2 81.0697 -0.33
82.0524 C4H6N2+ 1 82.0525 -1.82
82.0649 C5H8N+ 1 82.0651 -3.24
83.0289 C5H4F+ 1 83.0292 -2.59
88.018 C6H2N+ 1 88.0182 -1.65
89.0384 C2H4FN3+ 2 89.0384 0.15
90.0337 C6H4N+ 1 90.0338 -1.51
90.0463 C2H5FN3+ 2 90.0462 0.54
91.0415 C6H5N+ 1 91.0417 -1.54
91.0541 C2H6FN3+ 2 91.054 0.47
92.0493 C6H6N+ 1 92.0495 -1.91
93.0572 C6H7N+ 1 93.0573 -1.4
94.065 C6H8N+ 1 94.0651 -1.65
95.049 CH6FN3O+ 2 95.0489 0.2
95.0603 C5H7N2+ 1 95.0604 -0.89
96.0442 C5H6NO+ 1 96.0444 -1.98
96.068 C5H8N2+ 1 96.0682 -2.29
97.0446 C6H6F+ 1 97.0448 -2.11
99.0226 C3H2FN3+ 2 99.0227 -0.88
102.0336 C7H4N+ 1 102.0338 -2.01
103.0415 C7H5N+ 1 103.0417 -1.75
103.054 C3H6FN3+ 2 103.054 -0.16
104.0493 C7H6N+ 1 104.0495 -1.88
105.0446 C6H5N2+ 1 105.0447 -1.66
105.0571 C7H7N+ 1 105.0573 -1.72
106.0649 C7H8N+ 1 106.0651 -1.84
107.0289 C7H4F+ 1 107.0292 -2.1
107.0602 C6H7N2+ 1 107.0604 -1.63
107.0727 C7H9N+ 1 107.073 -1.97
108.0442 C6H6NO+ 1 108.0444 -1.85
108.0679 C6H8N2+ 1 108.0682 -2.96
108.0806 C7H10N+ 1 108.0808 -2
109.0446 C7H6F+ 1 109.0448 -1.7
110.0599 C6H8NO+ 1 110.06 -1.64
113.0394 C6H6FO+ 1 113.0397 -2.56
114.0337 C8H4N+ 1 114.0338 -0.66
114.0463 C4H5FN3+ 2 114.0462 0.77
115.0415 C8H5N+ 1 115.0417 -1.14
115.0541 C4H6FN3+ 2 115.054 0.2
116.0492 C8H6N+ 1 116.0495 -2.03
117.0445 C7H5N2+ 1 117.0447 -1.92
117.0571 C8H7N+ 1 117.0573 -2.14
118.0523 C7H6N2+ 1 118.0525 -2.54
118.0648 C8H8N+ 1 118.0651 -2.5
119.0602 C7H7N2+ 1 119.0604 -1.47
120.0442 C7H6NO+ 1 120.0444 -1.42
120.068 C7H8N2+ 1 120.0682 -1.66
121.0319 C7H4FN+ 1 121.0322 -2.3
121.0445 C8H6F+ 1 121.0448 -2.68
121.0758 C7H9N2+ 1 121.076 -1.53
122.0398 C7H5FN+ 1 122.0401 -1.83
123.0238 C7H4FO+ 1 123.0241 -2.43
123.0351 C6H4FN2+ 1 123.0353 -1.73
126.0461 C5H5FN3+ 2 126.0462 -0.41
127.054 C5H6FN3+ 2 127.054 0.02
128.0491 C9H6N+ 1 128.0495 -3.09
129.0445 C8H5N2+ 1 129.0447 -1.59
130.0398 C7H4N3+ 1 130.04 -1.49
131.0602 C8H7N2+ 1 131.0604 -1.64
132.0442 C8H6NO+ 1 132.0444 -1.74
132.0555 C7H6N3+ 1 132.0556 -0.86
132.068 C8H8N2+ 1 132.0682 -1.66
133.0446 C9H6F+ 1 133.0448 -1.84
133.0521 C8H7NO+ 1 133.0522 -0.87
133.0757 C8H9N2+ 1 133.076 -2.06
134.0398 C8H5FN+ 1 134.0401 -1.89
134.0526 C9H7F+ 1 134.0526 -0.52
134.0597 C8H8NO+ 1 134.06 -2.46
134.0836 C8H10N2+ 1 134.0838 -2.01
135.0475 C8H6FN+ 1 135.0479 -2.51
135.055 C7H7N2O+ 1 135.0553 -1.77
135.0914 C8H11N2+ 1 135.0917 -2.11
136.0555 C8H7FN+ 1 136.0557 -1.79
139.054 C6H6FN3+ 2 139.054 -0.26
140.0493 C10H6N+ 1 140.0495 -1.61
140.0617 C6H7FN3+ 2 140.0619 -1.01
141.0571 C10H7N+ 1 141.0573 -1.56
141.0695 C6H8FN3+ 2 141.0697 -1.4
142.0522 C9H6N2+ 1 142.0525 -2.67
143.048 C8H5N3+ 1 143.0478 1.13
143.0602 C9H7N2+ 1 143.0604 -1.15
144.0554 C8H6N3+ 1 144.0556 -1.62
145.0444 C10H6F+ 1 145.0448 -2.52
145.0641 C8H7N3+ 3 145.0634 4.35
145.0759 C9H9N2+ 1 145.076 -1.14
146.0524 C10H7F+ 1 146.0526 -1.64
146.0599 C9H8NO+ 1 146.06 -1.17
146.071 C8H8N3+ 1 146.0713 -1.6
147.055 C8H7N2O+ 1 147.0553 -1.83
147.0602 C10H8F+ 1 147.0605 -1.67
148.0629 C8H8N2O+ 1 148.0631 -1.72
149.0384 C7H4FN3+ 2 149.0384 -0.18
149.0705 C8H9N2O+ 1 149.0709 -3.08
150.0462 C7H5FN3+ 2 150.0462 -0.28
151.0539 C7H6FN3+ 2 151.054 -0.71
152.0618 C7H7FN3+ 2 152.0619 -0.41
153.057 C11H7N+ 1 153.0573 -1.83
153.0696 C7H8FN3+ 2 153.0697 -0.63
154.0648 C11H8N+ 1 154.0651 -1.92
155.06 C10H7N2+ 1 155.0604 -2.61
157.0446 C11H6F+ 1 157.0448 -1.05
158.0398 C10H5FN+ 1 158.0401 -1.35
158.0523 C11H7F+ 1 158.0526 -1.83
158.0709 C9H8N3+ 1 158.0713 -2.62
159.0603 C11H8F+ 1 159.0605 -0.97
160.0867 C9H10N3+ 1 160.0869 -1.46
161.0633 C10H8FN+ 1 161.0635 -1.42
161.0705 C9H9N2O+ 1 161.0709 -2.79
163.0539 C8H6FN3+ 2 163.054 -0.72
164.0493 C12H6N+ 1 164.0495 -0.95
164.0614 C8H7FN3+ 2 164.0619 -2.88
165.0447 C11H5N2+ 1 165.0447 -0.39
165.0574 C12H7N+ 1 165.0573 0.66
165.0696 C8H8FN3+ 2 165.0697 -0.47
166.0649 C12H8N+ 1 166.0651 -1.6
167.0727 C12H9N+ 1 167.073 -1.56
168.0362 C12H5F+ 1 168.037 -4.46
168.0565 C7H7FN3O+ 2 168.0568 -1.35
168.0805 C12H10N+ 1 168.0808 -1.58
169.0447 C12H6F+ 1 169.0448 -0.8
169.0645 C7H8FN3O+ 2 169.0646 -0.6
170.0524 C12H7F+ 1 170.0526 -1.47
170.0597 C11H8NO+ 1 170.06 -2.18
171.0478 C11H6FN+ 1 171.0479 -0.23
171.0601 C12H8F+ 1 171.0605 -1.96
172.0551 C11H7FN+ 1 172.0557 -3.22
173.0506 C10H6FN2+ 1 173.051 -1.98
173.0631 C11H8FN+ 1 173.0635 -2.3
174.0711 C11H9FN+ 1 174.0714 -1.63
175.0415 C13H5N+ 1 175.0417 -1.09
176.0491 C13H6N+ 1 176.0495 -1.91
176.061 C9H7FN3+ 1 176.0619 -4.9
177.057 C13H7N+ 1 177.0573 -1.81
178.0649 C13H8N+ 1 178.0651 -1.49
179.0602 C12H7N2+ 1 179.0604 -0.81
179.0726 C13H9N+ 1 179.073 -2.13
180.0555 C11H6N3+ 1 180.0556 -0.96
180.0805 C13H10N+ 1 180.0808 -1.59
181.0445 C13H6F+ 1 181.0448 -1.57
181.0757 C12H9N2+ 1 181.076 -1.68
181.0882 C13H11N+ 1 181.0886 -2.27
182.0524 C13H7F+ 1 182.0526 -0.99
182.06 C12H8NO+ 1 182.06 -0.17
183.0602 C13H8F+ 1 183.0605 -1.5
184.0553 C12H7FN+ 1 184.0557 -2.3
184.0678 C13H9F+ 1 184.0683 -2.66
184.0752 C12H10NO+ 1 184.0757 -2.61
185.0633 C12H8FN+ 1 185.0635 -1.51
186.0472 C12H7FO+ 2 186.0475 -1.74
186.071 C12H9FN+ 1 186.0714 -1.96
187.0554 C12H8FO+ 1 187.0554 0.06
187.079 C12H10FN+ 1 187.0792 -1.12
188.0494 C14H6N+ 1 188.0495 -0.61
189.0568 C14H7N+ 1 189.0573 -2.75
190.0648 C14H8N+ 1 190.0651 -1.98
191.06 C13H7N2+ 1 191.0604 -2.17
191.0726 C14H9N+ 1 191.073 -2.1
192.0678 C13H8N2+ 1 192.0682 -2.13
192.081 C14H10N+ 2 192.0808 1.32
193.0757 C13H9N2+ 1 193.076 -1.53
194.0521 C14H7F+ 1 194.0526 -2.94
194.0598 C13H8NO+ 1 194.06 -1.24
194.0835 C13H10N2+ 1 194.0838 -1.65
195.0472 C13H6FN+ 1 195.0479 -3.33
195.0914 C13H11N2+ 1 195.0917 -1.41
196.0556 C13H7FN+ 1 196.0557 -0.63
196.0755 C13H10NO+ 1 196.0757 -0.77
197.0508 C12H6FN2+ 1 197.051 -0.52
197.063 C13H8FN+ 1 197.0635 -2.53
198.071 C13H9FN+ 1 198.0714 -1.74
199.0661 C12H8FN2+ 1 199.0666 -2.43
199.0791 C13H10FN+ 1 199.0792 -0.25
200.074 C12H9FN2+ 1 200.0744 -2.09
200.0864 C13H11FN+ 1 200.087 -3.02
201.0566 C15H7N+ 1 201.0573 -3.34
202.052 C14H6N2+ 1 202.0525 -2.67
203.06 C14H7N2+ 1 203.0604 -1.8
204.0553 C13H6N3+ 1 204.0556 -1.44
204.0677 C14H8N2+ 1 204.0682 -2.3
205.0757 C14H9N2+ 1 205.076 -1.34
206.0835 C14H10N2+ 1 206.0838 -1.7
207.0911 C14H11N2+ 1 207.0917 -2.97
208.0554 C14H7FN+ 1 208.0557 -1.32
209.0632 C14H8FN+ 1 209.0635 -1.48
210.0584 C13H7FN2+ 1 210.0588 -1.94
210.0709 C14H9FN+ 1 210.0714 -2.02
211.0789 C14H10FN+ 1 211.0792 -1.32
212.0503 C13H7FNO+ 2 212.0506 -1.55
212.0742 C13H9FN2+ 1 212.0744 -1.07
213.082 C13H10FN2+ 1 213.0823 -1.37
214.0423 C16H6O+ 1 214.0413 4.74
214.0657 C13H9FNO+ 2 214.0663 -2.84
217.0632 C14H7N3+ 1 217.0634 -1.28
218.0711 C14H8N3+ 1 218.0713 -0.61
218.084 C15H10N2+ 2 218.0838 0.55
219.0788 C14H9N3+ 1 219.0791 -1.5
219.0911 C15H11N2+ 1 219.0917 -2.49
220.0866 C14H10N3+ 1 220.0869 -1.52
221.0506 C14H6FN2+ 1 221.051 -1.73
221.0708 C14H9N2O+ 1 221.0709 -0.68
222.0458 C13H5FN3+ 1 222.0462 -1.99
222.0711 C15H9FN+ 1 222.0714 -1.37
223.0662 C14H8FN2+ 1 223.0666 -1.72
224.0742 C14H9FN2+ 1 224.0744 -1.15
225.0818 C14H10FN2+ 1 225.0823 -2.15
226.0898 C14H11FN2+ 1 226.0901 -1.27
229.0519 C16H7NO+ 1 229.0522 -1.59
237.082 C15H10FN2+ 1 237.0823 -1.19
238.0771 C14H9FN3+ 1 238.0775 -1.69
239.0613 C14H8FN2O+ 1 239.0615 -0.91
239.0848 C14H10FN3+ 1 239.0853 -2.29
240.0926 C14H11FN3+ 1 240.0932 -2.26
248.0809 C15H10N3O+ 1 248.0818 -3.94
PK$NUM_PEAK: 248
PK$PEAK: m/z int. rel.int.
50.015 1653505.1 34
51.0228 1219011.8 25
52.0181 444159.4 9
52.0306 82608.9 1
53.0385 5383702.5 113
54.0337 1022123.7 21
55.0178 449138.7 9
56.0494 375570.9 7
57.0134 470345.7 9
58.0286 1008193.9 21
59.029 157737.6 3
62.0148 161657.3 3
63.0228 3835537.5 81
64.018 178572.2 3
64.0306 96323.7 2
65.0385 11196016 236
66.0337 443057.6 9
66.0463 5418462 114
67.0415 2188219.8 46
67.0541 2125722 44
68.0494 1316688.4 27
74.0149 362736.9 7
75.0227 3916472.5 82
76.018 938627.4 19
76.0306 104434.1 2
77.0384 8725900 184
78.0337 2154278.5 45
78.0462 3975613.5 83
79.0415 749971.1 15
79.0541 11996841 253
80.0493 6484106.5 136
81.0333 567584.7 11
81.0445 1604522 33
81.0571 160951.6 3
81.0696 657594.1 13
82.0524 521087.7 11
82.0649 184070.4 3
83.0289 3395346.2 71
88.018 133267.6 2
89.0384 8560993 180
90.0337 7271563 153
90.0463 2856068.5 60
91.0415 1271532.4 26
91.0541 6130721.5 129
92.0493 9760028 206
93.0572 47286568 999
94.065 7671516.5 162
95.049 13844986 292
95.0603 971370.7 20
96.0442 2225748 47
96.068 2848097.8 60
97.0446 167332.8 3
99.0226 162204.5 3
102.0336 3621465.5 76
103.0415 637891.6 13
103.054 101006.9 2
104.0493 35612008 752
105.0446 13443208 284
105.0571 3217725 67
106.0649 23038640 486
107.0289 2589429.8 54
107.0602 696532.5 14
107.0727 8559967 180
108.0442 743254.5 15
108.0679 367703.4 7
108.0806 4207155 88
109.0446 5784143.5 122
110.0599 1091669.9 23
113.0394 727398.2 15
114.0337 783700.6 16
114.0463 122042 2
115.0415 855762.2 18
115.0541 1892175.9 39
116.0492 2571542.8 54
117.0445 6695234 141
117.0571 3916537.2 82
118.0523 1574595.5 33
118.0648 2104952.5 44
119.0602 17897430 378
120.0442 1438611 30
120.068 3538562.2 74
121.0319 143573.8 3
121.0445 128149.1 2
121.0758 572787.6 12
122.0398 3944018.5 83
123.0238 475196.1 10
123.0351 1383079.2 29
126.0461 109005.8 2
127.054 682118 14
128.0491 160009.7 3
128.062 643401.375 13
129.0445 1472514.8 31
130.0398 6249804.5 132
131.0602 5989276 126
132.0442 480338.8 10
132.0555 590948.8 12
132.068 4702706.5 99
133.0446 4672638 98
133.0521 463858.9 9
133.0757 2584714 54
134.0398 936358.9 19
134.0526 194784.5 4
134.0597 1084707.2 22
134.0836 412441.9 8
135.0475 525079.4 11
135.055 3602529 76
135.0914 2962895 62
136.0555 412081.9 8
139.054 3634982 76
140.0493 2478324.5 52
140.0617 560194.1 11
141.0571 140161.2 2
141.0695 599461.6 12
142.0522 84587.4 1
143.048 174167.5 3
143.0602 168098.4 3
144.0554 9186900 194
145.0444 151313.1 3
145.0641 910799.6 19
145.0759 184768.1 3
146.0524 1318123.8 27
146.0599 372380.3 7
146.071 4039930.8 85
147.055 333706.2 7
147.0602 169919 3
148.0629 422080.8 8
149.0384 390809.4 8
149.0705 112422.2 2
150.0462 861131.5 18
151.0539 2471855 52
152.0618 10187161 215
153.057 594025.9 12
153.0696 2531432 53
154.0648 984007 20
155.06 1303966 27
157.0446 2096166.4 44
158.0398 460481.4 9
158.0523 404506.6 8
158.0709 87301.1 1
159.0603 849694.4 17
160.0867 201884.5 4
161.0633 1208953.8 25
161.0705 162294.3 3
163.0539 4118624.8 87
164.0493 2067250.4 43
164.0614 925332.2 19
165.0447 140170.9 2
165.0574 699688.5 14
165.0696 1985492.2 41
166.0649 6853319.5 144
167.0727 4447548.5 93
168.0362 132670.8 2
168.0565 423733.2 8
168.0805 799798 16
169.0447 319041.6 6
169.0645 4407286.5 93
170.0524 5540108 117
170.0597 611830.1 12
171.0478 117603.3 2
171.0601 2256209.5 47
172.0551 1129866.9 23
173.0506 592320.4 12
173.0631 118802.1 2
174.0711 1711678.2 36
175.0415 140458.1 2
176.0491 528658.8 11
176.061 109931.9 2
177.057 3087818.8 65
178.0649 5838907 123
179.0602 2592391.2 54
179.0726 3124754.5 66
180.0555 324674.3 6
180.0805 4991092.5 105
181.0445 2210036.5 46
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//
