ACCESSION: MSBNK-Eawag-EQ371906
RECORD_TITLE: 7-amino-flunitrazepam; LC-ESI-QFT; MS2; CE: 90; 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 90 (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: splash10-052f-2930000000-10922dc8ee028d0b345b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0149 C4H2+ 1 50.0151 -3.03
51.0228 C4H3+ 1 51.0229 -2.28
53.0385 C4H5+ 1 53.0386 -1.63
54.0337 C3H4N+ 1 54.0338 -1.58
56.0495 C3H6N+ 1 56.0495 -0.28
57.0136 C3H2F+ 1 57.0135 1.5
58.0286 C2H4NO+ 1 58.0287 -1.9
63.0228 FH2N3+ 2 63.0227 0.69
65.0384 FH4N3+ 2 65.0384 0.82
66.0336 C4H4N+ 1 66.0338 -2.66
66.0462 FH5N3+ 2 66.0462 0.58
67.0415 C4H5N+ 1 67.0417 -1.8
67.0541 FH6N3+ 2 67.054 1.39
68.0493 C4H6N+ 1 68.0495 -2.29
75.0228 CH2FN3+ 2 75.0227 0.31
77.0384 CH4FN3+ 2 77.0384 -0.22
78.0337 C5H4N+ 1 78.0338 -1.99
78.0463 CH5FN3+ 2 78.0462 0.62
79.0541 CH6FN3+ 2 79.054 0.29
80.0493 C5H6N+ 1 80.0495 -2.19
81.0334 FH4N3O+ 2 81.0333 0.97
81.0446 C4H5N2+ 1 81.0447 -2.03
81.0572 C5H7N+ 1 81.0573 -0.99
81.0697 CH8FN3+ 2 81.0697 0.53
82.0524 C4H6N2+ 1 82.0525 -1.7
82.065 C5H8N+ 1 82.0651 -1.78
83.029 C5H4F+ 1 83.0292 -1.86
89.0383 C2H4FN3+ 2 89.0384 -0.41
90.0337 C6H4N+ 1 90.0338 -1.51
90.0463 C2H5FN3+ 2 90.0462 1.09
91.0415 C6H5N+ 1 91.0417 -1.65
91.0541 C2H6FN3+ 2 91.054 0.69
92.0493 C6H6N+ 1 92.0495 -1.69
93.0572 C6H7N+ 1 93.0573 -1.3
94.065 C6H8N+ 1 94.0651 -1.55
95.049 CH6FN3O+ 2 95.0489 0.41
95.0602 C5H7N2+ 1 95.0604 -1.94
95.0728 C6H9N+ 1 95.073 -1.48
96.0442 C5H6NO+ 1 96.0444 -2.5
96.068 C5H8N2+ 1 96.0682 -2.29
97.0446 C6H6F+ 1 97.0448 -2.32
102.0337 C7H4N+ 1 102.0338 -1.52
103.0415 C7H5N+ 1 103.0417 -1.46
103.054 C3H6FN3+ 2 103.054 -0.55
104.0493 C7H6N+ 1 104.0495 -1.88
105.0446 C6H5N2+ 1 105.0447 -1.66
105.0571 C7H7N+ 1 105.0573 -1.62
106.0649 C7H8N+ 1 106.0651 -1.66
107.0603 C6H7N2+ 1 107.0604 -0.98
107.0728 C7H9N+ 1 107.073 -1.78
108.0806 C7H10N+ 1 108.0808 -2
109.0446 C7H6F+ 1 109.0448 -1.7
110.0598 C6H8NO+ 1 110.06 -2
113.0394 C6H6FO+ 1 113.0397 -2.56
114.0336 C8H4N+ 1 114.0338 -2.15
115.0416 C8H5N+ 1 115.0417 -0.79
116.0493 C8H6N+ 1 116.0495 -1.69
117.0446 C7H5N2+ 1 117.0447 -1.32
117.0571 C8H7N+ 1 117.0573 -1.63
118.0525 C7H6N2+ 1 118.0525 -0.5
118.0649 C8H8N+ 1 118.0651 -1.91
119.0602 C7H7N2+ 1 119.0604 -1.3
119.0726 C8H9N+ 1 119.073 -2.53
120.0442 C7H6NO+ 1 120.0444 -1.75
120.068 C7H8N2+ 1 120.0682 -1.58
121.0445 C8H6F+ 1 121.0448 -2.19
121.0758 C7H9N2+ 1 121.076 -1.77
122.0398 C7H5FN+ 1 122.0401 -1.75
123.0239 C7H4FO+ 1 123.0241 -1.62
123.0351 C6H4FN2+ 1 123.0353 -1.81
124.0556 C7H7FN+ 1 124.0557 -0.84
129.0444 C8H5N2+ 1 129.0447 -2.75
129.0696 C5H8FN3+ 2 129.0697 -0.75
130.0398 C7H4N3+ 1 130.04 -1.49
131.0602 C8H7N2+ 1 131.0604 -1.49
132.0442 C8H6NO+ 1 132.0444 -1.29
132.0555 C7H6N3+ 1 132.0556 -0.94
132.068 C8H8N2+ 1 132.0682 -1.59
133.0445 C9H6F+ 1 133.0448 -2.07
133.0522 C8H7NO+ 1 133.0522 -0.42
133.0758 C8H9N2+ 1 133.076 -1.84
134.0399 C8H5FN+ 1 134.0401 -1.52
134.0598 C8H8NO+ 1 134.06 -2.02
134.0835 C8H10N2+ 1 134.0838 -2.46
135.0914 C8H11N2+ 1 135.0917 -1.89
136.0555 C8H7FN+ 1 136.0557 -1.35
137.0472 C7H7NO2+ 2 137.0471 0.22
139.054 C6H6FN3+ 2 139.054 -0.41
140.0491 C10H6N+ 1 140.0495 -2.61
142.0525 C9H6N2+ 1 142.0525 -0.42
142.0649 C10H8N+ 1 142.0651 -1.52
143.0481 C8H5N3+ 1 143.0478 2.18
143.0602 C9H7N2+ 1 143.0604 -1.08
144.0554 C8H6N3+ 1 144.0556 -1.41
145.0635 C8H7N3+ 1 145.0634 0.15
145.0758 C9H9N2+ 1 145.076 -1.62
146.0598 C9H8NO+ 1 146.06 -1.51
146.071 C8H8N3+ 1 146.0713 -1.74
146.0837 C9H10N2+ 1 146.0838 -1.09
147.055 C8H7N2O+ 1 147.0553 -1.83
147.0604 C10H8F+ 1 147.0605 -0.58
147.0676 C9H9NO+ 1 147.0679 -1.53
147.0786 C8H9N3+ 1 147.0791 -3.12
148.0629 C8H8N2O+ 1 148.0631 -1.72
149.0708 C8H9N2O+ 1 149.0709 -0.8
151.0537 C7H6FN3+ 2 151.054 -2.23
152.0618 C7H7FN3+ 2 152.0619 -0.21
153.0696 C7H8FN3+ 2 153.0697 -0.18
154.0649 C11H8N+ 1 154.0651 -1.46
155.0601 C10H7N2+ 1 155.0604 -1.84
157.0447 C11H6F+ 1 157.0448 -0.48
158.0711 C9H8N3+ 1 158.0713 -1.35
159.0604 C11H8F+ 1 159.0605 -0.47
160.0866 C9H10N3+ 1 160.0869 -2.02
161.0633 C10H8FN+ 1 161.0635 -1.23
161.0707 C9H9N2O+ 1 161.0709 -1.36
161.0943 C9H11N3+ 1 161.0947 -2.66
162.0714 C10H9FN+ 1 162.0714 0.22
163.054 C8H6FN3+ 2 163.054 0.14
163.0861 C9H11N2O+ 1 163.0866 -3.06
164.0496 C12H6N+ 1 164.0495 0.45
164.0617 C8H7FN3+ 2 164.0619 -1.05
165.0571 C12H7N+ 1 165.0573 -1.16
165.0697 C8H8FN3+ 2 165.0697 0.2
166.0649 C12H8N+ 1 166.0651 -1.12
167.0727 C12H9N+ 1 167.073 -1.26
168.0568 C7H7FN3O+ 2 168.0568 0.38
168.0806 C12H10N+ 1 168.0808 -1.11
169.0647 C7H8FN3O+ 2 169.0646 0.41
170.0523 C12H7F+ 1 170.0526 -1.65
171.06 C12H8F+ 1 171.0605 -2.43
172.0555 C11H7FN+ 1 172.0557 -1.07
173.0634 C11H8FN+ 1 173.0635 -0.46
173.0758 C12H10F+ 1 173.0761 -1.94
174.0712 C11H9FN+ 1 174.0714 -1.11
176.0497 C13H6N+ 1 176.0495 1.27
177.0568 C13H7N+ 1 177.0573 -2.88
178.0649 C13H8N+ 1 178.0651 -1.55
179.061 C12H7N2+ 2 179.0604 3.66
179.0727 C13H9N+ 1 179.073 -1.51
180.0805 C13H10N+ 1 180.0808 -1.64
181.0883 C13H11N+ 1 181.0886 -1.88
182.0523 C13H7F+ 1 182.0526 -1.54
182.0597 C12H8NO+ 1 182.06 -2.03
182.0962 C13H12N+ 1 182.0964 -1.24
183.0602 C13H8F+ 1 183.0605 -1.45
184.0553 C12H7FN+ 1 184.0557 -2.19
184.068 C13H9F+ 1 184.0683 -1.74
185.0633 C12H8FN+ 1 185.0635 -1.51
186.0471 C12H7FO+ 3 186.0475 -2.44
186.0709 C12H9FN+ 1 186.0714 -2.39
187.0548 C12H8FO+ 3 187.0554 -2.94
187.0793 C12H10FN+ 1 187.0792 0.43
188.0868 C12H11FN+ 1 188.087 -0.98
189.0571 C14H7N+ 1 189.0573 -1.33
190.0648 C14H8N+ 1 190.0651 -1.92
191.06 C13H7N2+ 1 191.0604 -2.01
191.0725 C14H9N+ 1 191.073 -2.2
192.0679 C13H8N2+ 1 192.0682 -1.66
192.0804 C14H10N+ 1 192.0808 -1.9
193.0758 C13H9N2+ 1 193.076 -1.32
193.0884 C14H11N+ 1 193.0886 -0.94
194.0601 C13H8NO+ 1 194.06 0.31
194.0836 C13H10N2+ 1 194.0838 -1.18
195.0914 C13H11N2+ 1 195.0917 -1.41
196.0556 C13H7FN+ 1 196.0557 -0.43
196.0756 C13H10NO+ 1 196.0757 -0.61
197.0502 C12H6FN2+ 1 197.051 -3.67
197.0631 C13H8FN+ 1 197.0635 -2.02
198.071 C13H9FN+ 1 198.0714 -1.58
199.0664 C12H8FN2+ 1 199.0666 -0.82
199.0789 C13H10FN+ 1 199.0792 -1.6
200.0743 C12H9FN2+ 1 200.0744 -0.89
200.0867 C13H11FN+ 1 200.087 -1.72
201.0574 C15H7N+ 1 201.0573 0.39
201.0822 C12H10FN2+ 1 201.0823 -0.46
202.0652 C15H8N+ 1 202.0651 0.27
203.0601 C14H7N2+ 1 203.0604 -1.5
204.0552 C13H6N3+ 1 204.0556 -2.12
204.0679 C14H8N2+ 1 204.0682 -1.32
205.0758 C14H9N2+ 1 205.076 -1.29
206.0836 C14H10N2+ 1 206.0838 -1.07
207.0914 C14H11N2+ 1 207.0917 -1.33
208.0555 C14H7FN+ 1 208.0557 -0.98
208.0992 C14H12N2+ 1 208.0995 -1.3
209.0633 C14H8FN+ 1 209.0635 -1.33
209.107 C14H13N2+ 1 209.1073 -1.65
210.0711 C14H9FN+ 1 210.0714 -1.16
211.0789 C14H10FN+ 1 211.0792 -1.46
212.0741 C13H9FN2+ 1 212.0744 -1.36
212.0866 C14H11FN+ 1 212.087 -2.09
213.0819 C13H10FN2+ 1 213.0823 -1.61
214.0662 C13H9FNO+ 1 214.0663 -0.13
214.0894 C13H11FN2+ 1 214.0901 -2.93
215.0978 C13H12FN2+ 1 215.0979 -0.53
216.0682 C15H8N2+ 1 216.0682 -0.14
217.0762 C15H9N2+ 2 217.076 0.81
218.0722 C14H8N3+ 3 218.0713 4.48
218.0838 C15H10N2+ 1 218.0838 -0.27
219.0789 C14H9N3+ 1 219.0791 -0.72
219.0915 C15H11N2+ 1 219.0917 -0.71
220.0866 C14H10N3+ 1 220.0869 -1.24
221.0717 C14H9N2O+ 1 221.0709 3.26
221.0945 C14H11N3+ 1 221.0947 -0.99
222.0706 C15H9FN+ 1 222.0714 -3.44
222.1024 C14H12N3+ 1 222.1026 -0.74
223.0663 C14H8FN2+ 1 223.0666 -1.31
224.074 C14H9FN2+ 1 224.0744 -1.91
225.0819 C14H10FN2+ 1 225.0823 -1.66
226.0897 C14H11FN2+ 1 226.0901 -1.54
227.0976 C14H12FN2+ 1 227.0979 -1.38
228.0813 C14H11FNO+ 1 228.0819 -2.76
229.1136 C14H14FN2+ 1 229.1136 0.07
234.1021 C15H12N3+ 1 234.1026 -2.15
235.1102 C15H13N3+ 1 235.1104 -0.97
236.1179 C15H14N3+ 1 236.1182 -1.5
237.0819 C15H10FN2+ 1 237.0823 -1.57
238.0772 C14H9FN3+ 1 238.0775 -1.44
239.0611 C14H8FN2O+ 1 239.0615 -1.91
239.0849 C14H10FN3+ 1 239.0853 -1.7
239.0977 C15H12FN2+ 1 239.0979 -0.93
240.0928 C14H11FN3+ 1 240.0932 -1.42
241.1005 C14H12FN3+ 1 241.101 -2.02
248.0818 C15H10N3O+ 1 248.0818 -0.32
249.09 C15H11N3O+ 1 249.0897 1.43
253.0642 C14H8FN3O+ 1 253.0646 -1.63
254.0852 C15H11FN2O+ 1 254.085 0.7
254.1084 C15H13FN3+ 1 254.1088 -1.62
255.1163 C15H14FN3+ 1 255.1166 -1.13
268.0872 C15H11FN3O+ 1 268.0881 -3.38
PK$NUM_PEAK: 233
PK$PEAK: m/z int. rel.int.
50.0149 202653.3 4
51.0228 215971.9 4
53.0385 2027939.1 45
54.0337 640570.4 14
56.0495 120741 2
57.0136 94240.9 2
58.0286 1496359.5 33
63.0228 575760.3 12
65.0384 3636607 81
66.0336 148648.8 3
66.0462 799937.4 17
67.0415 586524.3 13
67.0541 1373272.8 30
68.0493 1307206.5 29
75.0228 851885.3 18
77.0384 3460798.5 77
78.0337 603901.8 13
78.0463 1562421 34
79.0541 11021278 245
80.0493 4797406.5 106
81.0334 376636.4 8
81.0446 531288.6 11
81.0572 330894.9 7
81.0697 1397084.1 31
82.0524 178014.2 3
82.065 422848.2 9
83.029 842859.6 18
89.0383 1779998.1 39
90.0337 1310786.4 29
90.0463 1246350.2 27
91.0415 402442 8
91.0541 6775174 150
92.0493 5146854 114
93.0572 37678916 839
94.065 18791358 418
95.049 5137611.5 114
95.0602 1428361 31
95.0728 929871.9 20
96.0442 856260.6 19
96.068 2325072.2 51
97.0446 405007.2 9
102.0337 1061234.5 23
103.0415 387496.9 8
103.054 127711.9 2
104.0493 32403466 721
105.0446 5657378 126
105.0571 5184410.5 115
106.0649 28624214 637
107.0603 1498796.1 33
107.0728 24313346 541
108.0806 16239134 361
109.0446 8548576 190
109.0647 481009.9688 10
110.0598 715255.3 15
113.0394 425730.9 9
114.0336 172042.4 3
115.0416 106411.2 2
115.0542 598090 13
116.0493 3300224.8 73
117.0446 2180163 48
117.0571 4593939.5 102
118.0525 1288939.5 28
118.0649 4098272.2 91
119.0602 14958529 333
119.0726 1216390.5 27
120.0442 1505496.2 33
120.068 14553824 324
121.0445 147247 3
121.0758 2944179.8 65
122.0398 6288024 140
123.0239 2972085.5 66
123.0351 1720922.2 38
124.0556 182496.2 4
129.0444 735658.6 16
129.0696 115468.4 2
130.0398 4402894.5 98
131.0602 13557194 302
132.0442 1307062.5 29
132.0555 806277.5 17
132.068 10466561 233
133.0445 1323111.6 29
133.0522 387352.9 8
133.0758 5972755 133
134.0399 3044890.2 67
134.0598 2371688.2 52
134.0835 1498680.2 33
135.0914 44842764 999
136.0555 1338688.4 29
137.0472 107144.2 2
139.054 975935.2 21
140.0491 835138.9 18
142.0525 204187.2 4
142.0649 180768 4
143.0481 138218.3 3
143.0602 803873.6 17
144.0554 10253469 228
145.0635 1075800.4 23
145.0758 768630 17
146.0598 784199 17
146.071 8962609 199
146.0837 586807.7 13
147.055 692844.1 15
147.0604 301002.3 6
147.0676 404987.6 9
147.0786 1165198.9 25
148.0629 5934026.5 132
149.0708 1032393.2 22
151.0537 685550.3 15
152.0618 3558352.5 79
153.0696 4011718.5 89
154.0649 853482.3 19
155.0601 348386.8 7
157.0447 119357.3 2
158.0711 1839703.5 40
159.0604 526464.8 11
160.0866 1988298.9 44
161.0633 3474747.5 77
161.0707 1368913.4 30
161.0943 1231154.4 27
162.0714 214204.5 4
163.054 617927.5 13
163.0861 145369.3 3
164.0496 199010.9 4
164.0617 359603.2 8
165.0571 118027.1 2
165.0697 1942101.6 43
166.0649 2916229.5 64
167.0727 4084891.2 91
168.0568 141262.5 3
168.0806 2064566.5 45
169.0647 1085011.8 24
170.0523 1866541.5 41
171.06 1995226 44
172.0555 568349.9 12
173.0634 390513.1 8
173.0758 182048.4 4
174.0712 3297825.2 73
176.0497 96576.2 2
177.0568 1056575.2 23
178.0649 3302309 73
179.061 700716 15
179.0727 4030018.8 89
180.0805 12286677 273
181.0883 8689329 193
182.0523 652093.9 14
182.0597 161571.5 3
182.0962 179157.7 3
183.0602 18518732 412
184.0553 205296 4
184.068 549409 12
185.0633 3223879.8 71
186.0471 145914.1 3
186.0709 883449 19
187.0548 154468 3
187.0793 876356.1 19
188.0868 1072443.6 23
189.0571 120924.1 2
190.0648 4838318.5 107
191.06 207688.4 4
191.0725 1783643.4 39
192.0679 1991989.8 44
192.0804 908557.4 20
193.0758 3084606.2 68
193.0884 267260.6 5
194.0601 202288.9 4
194.0836 3133283.2 69
195.0914 4729329.5 105
196.0556 560369.7 12
196.0756 471677.6 10
197.0502 150803.3 3
197.0631 784110 17
198.071 13303340 296
199.0664 475936.3 10
199.0789 1505691.6 33
200.0743 553369.9 12
200.0867 2365985 52
201.0574 171225.2 3
201.0822 144293.2 3
202.0652 352377.1 7
203.0601 647758.5 14
204.0552 178286 3
204.0679 516577.7 11
205.0758 8463226 188
206.0836 9648514 214
207.0914 4126961.8 91
208.0555 2099709.2 46
208.0992 2451651.8 54
209.0633 9582363 213
209.107 994328 22
210.0711 5820909 129
211.0789 17650286 393
212.0741 2513958.5 56
212.0866 870864.1 19
213.0819 4626967 103
214.0662 386801.2 8
214.0894 155256.7 3
215.0978 1309892.6 29
216.0682 104969.2 2
217.0762 114490.2 2
218.0722 185239.6 4
218.0838 939941 20
219.0789 774094.9 17
219.0915 2247790.5 50
220.0866 12316774 274
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268.0872 570140.9 12
//
