ACCESSION: MSBNK-Eawag-EQ371909
RECORD_TITLE: 7-amino-flunitrazepam; LC-ESI-QFT; MS2; CE: 180; 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 180 (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: splash10-02vi-9700000000-42204059aa969fd22551
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 -1.26
52.0307 C4H4+ 1 52.0308 -1.57
53.0021 C3HO+ 1 53.0022 -0.96
53.0385 C4H5+ 1 53.0386 -1.44
54.0337 C3H4N+ 1 54.0338 -1.4
55.0178 C3H3O+ 1 55.0178 -1.47
56.0494 C3H6N+ 1 56.0495 -0.64
57.0134 C3H2F+ 1 57.0135 -1.66
58.0286 C2H4NO+ 1 58.0287 -1.9
59.0291 C3H4F+ 1 59.0292 -1.61
61.0072 FN3+ 2 61.0071 1.2
62.015 FHN3+ 2 62.0149 1.1
63.0228 FH2N3+ 2 63.0227 1.32
64.018 C4H2N+ 1 64.0182 -2.27
64.0306 FH3N3+ 2 64.0306 1.53
65.0385 FH4N3+ 2 65.0384 1.28
66.0337 C4H4N+ 1 66.0338 -1.9
66.0463 FH5N3+ 2 66.0462 1.03
67.0415 C4H5N+ 1 67.0417 -2.1
67.0542 C5H7+ 2 67.0542 -0.7
68.0494 C4H6N+ 1 68.0495 -1.7
74.0149 CHFN3+ 2 74.0149 0.11
75.0227 CH2FN3+ 2 75.0227 0.18
76.018 C5H2N+ 1 76.0182 -2.7
76.0306 CH3FN3+ 2 76.0306 0.37
77.0384 CH4FN3+ 2 77.0384 -0.22
78.0337 C5H4N+ 1 78.0338 -2.12
78.0462 CH5FN3+ 2 78.0462 0.11
79.0289 C4H3N2+ 1 79.0291 -2.71
79.0415 C5H5N+ 1 79.0417 -2.28
79.054 CH6FN3+ 2 79.054 -0.09
80.0493 C5H6N+ 1 80.0495 -2.32
81.0133 C5H2F+ 1 81.0135 -2.03
81.0334 FH4N3O+ 2 81.0333 1.22
81.0446 C4H5N2+ 1 81.0447 -1.78
81.057 C5H7N+ 1 81.0573 -3.46
82.0524 C4H6N2+ 1 82.0525 -2.19
83.029 C5H4F+ 1 83.0292 -2.35
86.015 C2HFN3+ 2 86.0149 0.79
87.0227 C2H2FN3+ 2 87.0227 0.04
88.018 C6H2N+ 1 88.0182 -2.33
88.0305 C2H3FN3+ 2 88.0306 -0.36
89.0384 C2H4FN3+ 2 89.0384 0.15
90.0337 C6H4N+ 1 90.0338 -1.51
90.0463 C2H5FN3+ 2 90.0462 0.76
91.0415 C6H5N+ 1 91.0417 -1.87
91.0541 C2H6FN3+ 2 91.054 0.25
92.0493 C6H6N+ 1 92.0495 -1.91
93.0572 C6H7N+ 1 93.0573 -1.4
94.0649 C6H8N+ 1 94.0651 -1.97
95.049 CH6FN3O+ 2 95.0489 0.3
96.0368 C6H5F+ 1 96.037 -1.77
96.0442 C5H6NO+ 1 96.0444 -2.19
99.0227 C3H2FN3+ 2 99.0227 0.13
100.0179 C7H2N+ 1 100.0182 -2.55
101.0385 C3H4FN3+ 2 101.0384 0.92
102.0336 C7H4N+ 1 102.0338 -1.72
102.0463 C3H5FN3+ 2 102.0462 0.86
103.054 C3H6FN3+ 2 103.054 -0.26
104.0493 C7H6N+ 1 104.0495 -2.07
105.0446 C6H5N2+ 1 105.0447 -1.66
106.0649 C7H8N+ 1 106.0651 -1.94
107.0289 C7H4F+ 1 107.0292 -2.1
108.0368 C7H5F+ 1 108.037 -1.85
108.0441 C6H6NO+ 1 108.0444 -2.78
109.0447 C7H6F+ 1 109.0448 -1.42
110.0599 C6H8NO+ 1 110.06 -1
111.0227 C4H2FN3+ 2 111.0227 -0.06
113.0384 C4H4FN3+ 2 113.0384 -0.15
114.0337 C8H4N+ 1 114.0338 -1.36
114.0461 C4H5FN3+ 2 114.0462 -0.72
115.0415 C8H5N+ 1 115.0417 -1.31
115.054 C4H6FN3+ 2 115.054 -0.15
116.0367 C7H4N2+ 1 116.0369 -1.37
116.0493 C8H6N+ 1 116.0495 -1.43
117.0445 C7H5N2+ 1 117.0447 -2
117.0571 C8H7N+ 1 117.0573 -1.63
118.0523 C7H6N2+ 1 118.0525 -2.2
119.0602 C7H7N2+ 1 119.0604 -1.72
120.0369 C8H5F+ 1 120.037 -0.91
120.0439 C7H6NO+ 1 120.0444 -4.42
122.0399 C7H5FN+ 1 122.0401 -1.1
123.0226 C5H2FN3+ 2 123.0227 -0.7
123.0351 C6H4FN2+ 1 123.0353 -1.73
125.0384 C5H4FN3+ 2 125.0384 0.27
126.0337 C9H4N+ 1 126.0338 -1.08
126.0462 C5H5FN3+ 2 126.0462 0.07
127.0415 C9H5N+ 1 127.0417 -1.5
127.054 C5H6FN3+ 2 127.054 -0.29
128.0493 C9H6N+ 1 128.0495 -1.76
128.0619 C5H7FN3+ 2 128.0619 0.22
129.0444 C8H5N2+ 1 129.0447 -2.9
130.0398 C7H4N3+ 1 130.04 -1.41
131.029 C9H4F+ 1 131.0292 -1.26
131.0602 C8H7N2+ 1 131.0604 -1.64
132.0681 C8H8N2+ 1 132.0682 -0.83
133.0445 C9H6F+ 1 133.0448 -1.99
134.0399 C8H5FN+ 1 134.0401 -1.22
135.0476 C8H6FN+ 1 135.0479 -2.36
135.0551 C7H7N2O+ 1 135.0553 -1.55
137.0383 C6H4FN3+ 2 137.0384 -0.27
138.0337 C10H4N+ 1 138.0338 -0.76
138.0461 C6H5FN3+ 2 138.0462 -1.1
139.054 C6H6FN3+ 2 139.054 -0.26
140.0492 C10H6N+ 1 140.0495 -1.83
140.0616 C6H7FN3+ 2 140.0619 -1.51
141.0569 C10H7N+ 1 141.0573 -2.91
143.049 C5H6FN3O+ 2 143.0489 0.48
144.0368 C10H5F+ 1 144.037 -1.46
144.0554 C8H6N3+ 1 144.0556 -1.48
145.0446 C10H6F+ 1 145.0448 -1.14
145.0647 C5H8FN3O+ 2 145.0646 0.54
146.0524 C10H7F+ 1 146.0526 -1.51
146.0583 C7H6N4+ 1 146.0587 -2.52
146.0603 C9H8NO+ 1 146.06 1.71
147.0549 C8H7N2O+ 1 147.0553 -2.44
148.0306 C7H3FN3+ 2 148.0306 0.46
149.0384 C7H4FN3+ 2 149.0384 -0.11
150.0462 C7H5FN3+ 2 150.0462 -0.15
151.0417 C11H5N+ 1 151.0417 0.06
151.054 C7H6FN3+ 2 151.054 -0.44
152.0494 C11H6N+ 1 152.0495 -0.56
152.0618 C7H7FN3+ 2 152.0619 -0.28
153.0446 C10H5N2+ 1 153.0447 -0.81
153.0571 C11H7N+ 1 153.0573 -1.11
154.0396 C9H4N3+ 1 154.04 -2.43
154.0648 C11H8N+ 1 154.0651 -1.92
155.06 C10H7N2+ 1 155.0604 -2.42
156.0369 C11H5F+ 1 156.037 -0.58
156.0564 C6H7FN3O+ 3 156.0568 -2.6
157.0446 C11H6F+ 1 157.0448 -1.3
158.0399 C10H5FN+ 1 158.0401 -1.29
159.0604 C11H8F+ 1 159.0605 -0.53
162.046 C8H5FN3+ 2 162.0462 -1.31
163.0417 C12H5N+ 1 163.0417 0.49
163.054 C8H6FN3+ 2 163.054 -0.35
164.0492 C12H6N+ 1 164.0495 -1.86
165.0446 C11H5N2+ 1 165.0447 -0.88
165.0573 C12H7N+ 1 165.0573 0.06
165.0697 C8H8FN3+ 2 165.0697 0.14
166.0649 C12H8N+ 1 166.0651 -1.66
167.0489 C7H6FN3O+ 2 167.0489 -0.01
167.0729 C12H9N+ 1 167.073 -0.06
168.0367 C12H5F+ 1 168.037 -1.49
168.0438 C11H6NO+ 1 168.0444 -3.69
169.0445 C12H6F+ 1 169.0448 -1.8
169.0645 C7H8FN3O+ 2 169.0646 -0.48
170.0524 C12H7F+ 1 170.0526 -1.53
170.0595 C11H8NO+ 1 170.06 -3.24
171.0476 C11H6FN+ 1 171.0479 -1.4
171.0603 C12H8F+ 1 171.0605 -1.14
172.0554 C11H7FN+ 1 172.0557 -1.82
173.0507 C10H6FN2+ 1 173.051 -1.58
174.0462 C9H5FN3+ 2 174.0462 0.16
175.0413 C13H5N+ 1 175.0417 -1.77
176.0494 C13H6N+ 1 176.0495 -0.37
177.045 C12H5N2+ 2 177.0447 1.5
177.0569 C13H7N+ 1 177.0573 -2.04
178.0649 C13H8N+ 1 178.0651 -1.04
179.0601 C12H7N2+ 1 179.0604 -1.59
179.0724 C13H9N+ 1 179.073 -2.96
180.0558 C11H6N3+ 1 180.0556 0.98
180.0805 C13H10N+ 1 180.0808 -1.75
181.0445 C13H6F+ 1 181.0448 -1.85
182.0399 C12H5FN+ 1 182.0401 -1.12
182.0522 C13H7F+ 1 182.0526 -2.58
183.0602 C13H8F+ 1 183.0605 -1.28
184.0554 C12H7FN+ 1 184.0557 -1.87
185.0631 C12H8FN+ 1 185.0635 -2.26
186.0472 C12H7FO+ 2 186.0475 -1.74
187.0551 C12H8FO+ 2 187.0554 -1.49
188.0492 C14H6N+ 1 188.0495 -1.36
189.0446 C13H5N2+ 1 189.0447 -0.66
189.057 C14H7N+ 1 189.0573 -1.54
190.0647 C14H8N+ 1 190.0651 -2.34
191.0601 C13H7N2+ 1 191.0604 -1.39
192.0678 C13H8N2+ 1 192.0682 -2.29
194.0598 C13H8NO+ 1 194.06 -1.34
195.0476 C13H6FN+ 1 195.0479 -1.22
196.0557 C13H7FN+ 1 196.0557 0.24
196.0759 C13H10NO+ 1 196.0757 0.92
197.0505 C12H6FN2+ 1 197.051 -2.35
197.0634 C13H8FN+ 1 197.0635 -0.45
198.0713 C13H9FN+ 1 198.0714 -0.17
201.0577 C15H7N+ 2 201.0573 2.23
202.0523 C14H6N2+ 1 202.0525 -1.24
203.0602 C14H7N2+ 1 203.0604 -0.91
204.0558 C13H6N3+ 2 204.0556 0.96
204.0676 C14H8N2+ 1 204.0682 -2.94
205.0757 C14H9N2+ 1 205.076 -1.58
207.0482 C14H6FN+ 1 207.0479 1.6
208.0555 C14H7FN+ 1 208.0557 -0.84
209.0633 C14H8FN+ 1 209.0635 -1.05
210.0585 C13H7FN2+ 1 210.0588 -1.42
212.0505 C13H7FNO+ 2 212.0506 -0.75
217.0632 C14H7N3+ 1 217.0634 -1.01
218.0717 C14H8N3+ 3 218.0713 1.77
222.0463 C13H5FN3+ 1 222.0462 0.35
223.0666 C14H8FN2+ 1 223.0666 0.12
PK$NUM_PEAK: 210
PK$PEAK: m/z int. rel.int.
50.015 8021997.5 350
51.0228 8370031.5 365
52.0181 1850693.2 80
52.0307 512427.6 22
53.0021 948507 41
53.0385 5938983.5 259
54.0337 3029602 132
55.0178 373987.1 16
56.0494 273944.7 11
57.0134 3689545.5 161
58.0286 342342.4 14
59.0291 440873.8 19
61.0072 611613.6 26
62.015 2658883.2 116
63.0228 22314702 973
64.018 1924926.6 84
64.0306 876930.5 38
65.0385 22889182 999
66.0337 753106.4 32
66.0463 13108098 572
67.0415 3068964.5 133
67.0542 584046.8 25
68.0494 858238.6 37
74.0149 5325328.5 232
75.0227 14770303 644
76.018 3982936 173
76.0306 1120153.2 48
77.0384 10482023 457
78.0337 4193022.2 183
78.0462 2892857 126
79.0289 496216.8 21
79.0415 685875.9 29
79.054 2868113.8 125
80.0493 3497850.2 152
81.0133 1196062.9 52
81.0334 500840.2 21
81.0446 1231042.9 53
81.057 94314.4 4
82.0524 115459.6 5
83.029 6467251 282
86.015 738542.7 32
87.0227 1966358.2 85
88.018 993532.4 43
88.0305 799543.6 34
89.0384 12030231 525
90.0337 5701202.5 248
90.0463 1260274.8 55
91.0415 2421130.8 105
91.0541 1779055.5 77
92.0493 8753397 382
93.0572 13865079 605
94.0649 567717 24
95.049 15143986 660
96.0368 398011.8 17
96.0442 2266001 98
98.0149 1251083.625 54
99.0227 3566634.8 155
100.0179 690590.2 30
100.0306 357555.5625 15
101.0385 534132 23
102.0336 2354147.5 102
102.0463 883301.5 38
103.054 157694.5 6
104.0493 10346281 451
105.0446 12349051 538
106.0649 6805629.5 297
107.0289 4503760.5 196
108.0368 418134.6 18
108.0441 543267.9 23
109.0447 1161283.5 50
110.0148 366383.875 15
110.0599 523294.2 22
111.0227 472453.6 20
113.0384 3670833.8 160
114.0337 1232315.6 53
114.0461 573683.8 25
115.0415 366010.7 15
115.054 3277540.5 143
116.0367 110920.3 4
116.0493 969482.2 42
117.0445 987655.2 43
117.0571 952424.9 41
118.0523 921401.8 40
119.0602 2825861.8 123
120.0369 1071371.1 46
120.0439 598229.6 26
122.0149 483756.4688 21
122.0399 197504.6 8
123.0226 1987761.5 86
123.0351 641127.4 27
124.018 452789.6875 19
125.0384 2790874.2 121
126.0337 196812 8
126.0462 2729799 119
127.0415 320616.9 13
127.054 931645.2 40
128.0493 570073.8 24
128.0619 191393.8 8
129.0444 1171786.9 51
130.0398 2154189.5 94
131.029 1293181.1 56
131.0602 1449581.6 63
132.0367 369317.5 16
132.0681 452132.5 19
133.0445 6062747.5 264
134.0399 178331 7
135.0476 102783.8 4
135.0551 303447.7 13
137.0383 2526487 110
138.0337 853259.6 37
138.0461 1240579.9 54
139.054 8197317.5 357
140.0492 5614260.5 245
140.0616 321463.5 14
141.0569 103269.1 4
143.049 379340.5 16
144.0368 1394180.2 60
144.0554 311329.8 13
145.0446 462152.1 20
145.0647 320259.8 13
146.0524 1217239.1 53
146.0583 101801.1 4
146.0603 97766 4
147.0549 84004.2 3
148.0306 112451.8 4
149.0384 2673635.2 116
150.0462 8985662 392
151.0417 570935.5 24
151.054 1771747.8 77
152.0494 693509.8 30
152.0618 5380685 234
153.0446 508973.8 22
153.0571 431834.8 18
154.0396 179973.4 7
154.0648 147827.3 6
155.06 945375 41
156.0369 195591.5 8
156.0564 87170.6 3
157.0446 5290200.5 230
158.0399 1322482.8 57
159.0604 158808.4 6
161.0384 1057818.625 46
162.046 1170095 51
163.0417 372617.4 16
163.054 4958144.5 216
164.0492 6880468 300
164.062 424170.8125 18
165.0446 527617.1 23
165.0573 685968.4 29
165.0697 401514.2 17
166.0649 1984900.9 86
167.0489 436078.6 19
167.0729 822528.9 35
168.0367 2252777 98
168.0438 174974.8 7
169.0445 462176.2 20
169.0645 4579302.5 199
170.0524 7017895 306
170.0595 505400.7 22
171.0476 153121.7 6
171.0603 291387.9 12
172.0554 165284.6 7
173.0507 746829.8 32
174.0462 283327.8 12
175.0413 2147436.5 93
176.0494 438412.2 19
177.045 277811.1 12
177.0569 2903176 126
178.0649 1244948.5 54
179.0601 1823049.1 79
179.0724 110122.9 4
180.0364 571140.25 24
180.0558 172729.5 7
180.0805 136396.5 5
181.0445 6697631.5 292
182.0399 503724.3 21
182.0522 779231.1 34
183.0602 1776397.9 77
184.0554 1530581.9 66
185.0631 531139.4 23
186.0472 155471.9 6
187.0551 1597330.5 69
188.0492 1435039.9 62
189.0446 376219.3 16
189.057 444115.2 19
190.0647 844799.2 36
191.0601 1156052.9 50
192.0678 1539004.2 67
194.0598 984270.4 42
195.0476 1396811.9 60
196.0557 719920.2 31
196.0759 103089.4 4
197.0505 973019.4 42
197.0634 113410.8 4
198.0713 389507.2 17
201.0577 89731.4 3
202.0523 373436.5 16
203.0602 502148.2 21
204.0558 614282.9 26
204.0676 164124.3 7
205.0757 498514.2 21
207.0482 309874.1 13
208.0555 691043.3 30
209.0633 138705.3 6
210.0585 327535.1 14
212.0505 130848.6 5
217.0632 135447.6 5
218.0717 89310.7 3
222.0463 101214.6 4
223.0666 405793.7 17
//
