ACCESSION: MSBNK-Eawag-EQ368107
RECORD_TITLE: 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 3681
CH$NAME: Flunitrazepam
CH$NAME: 5-(2-fluorophenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H12FN3O3
CH$EXACT_MASS: 313.08627
CH$SMILES: CN1C(=O)CN=C(C2=C1C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3F
CH$IUPAC: InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3
CH$LINK: CAS
1622-62-4
CH$LINK: PUBCHEM
CID:3380
CH$LINK: INCHIKEY
PPTYJKAXVCCBDU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3263
CH$LINK: COMPTOX
DTXSID7023065
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 7.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 314.0927
MS$FOCUSED_ION: PRECURSOR_M/Z 314.0935
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$SPLASH: splash10-00si-1920000000-6d855cf670784a504122
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.03
51.0229 C4H3+ 1 51.0229 -0.72
52.0181 C3H2N+ 1 52.0182 -0.68
53.0022 C3HO+ 1 53.0022 -0.21
53.0386 C4H5+ 1 53.0386 -0.12
54.0339 C3H4N+ 1 54.0338 0.45
55.0178 C3H3O+ 1 55.0178 -0.57
57.0134 C3H2F+ 1 57.0135 -0.96
58.0287 C2H4NO+ 1 58.0287 0
62.015 C5H2+ 2 62.0151 -1.31
63.0229 C5H3+ 2 63.0229 -0.58
64.0308 C5H4+ 2 64.0308 0.13
65.0386 C5H5+ 2 65.0386 0.05
66.0338 C4H4N+ 1 66.0338 0.07
66.0464 C5H6+ 2 66.0464 0.13
67.0416 C4H5N+ 1 67.0417 -1.35
75.0229 C6H3+ 2 75.0229 -0.49
76.0182 C5H2N+ 1 76.0182 0.06
76.0307 C6H4+ 2 76.0308 -0.68
77.0385 C6H5+ 2 77.0386 -0.73
78.0338 C5H4N+ 1 78.0338 -0.07
78.0464 CH5FN3+ 2 78.0462 2.41
79.0416 C5H5N+ 1 79.0417 -0.13
79.0542 C6H7+ 2 79.0542 -0.72
80.0494 C5H6N+ 1 80.0495 -0.69
81.0335 C5H5O+ 2 81.0335 -0.14
83.0291 C5H4F+ 1 83.0292 -0.9
88.0308 C7H4+ 2 88.0308 0.66
89.0386 C7H5+ 2 89.0386 -0.19
90.0338 C6H4N+ 1 90.0338 -0.06
90.0464 C7H6+ 2 90.0464 0.32
91.0417 C6H5N+ 1 91.0417 0.1
91.0542 C7H7+ 2 91.0542 0.04
92.0494 C6H6N+ 1 92.0495 -0.28
93.0573 C6H7N+ 1 93.0573 -0.11
94.0413 C6H6O+ 2 94.0413 -0.49
95.0491 C6H7O+ 2 95.0491 -0.12
96.037 C6H5F+ 1 96.037 0.31
96.0443 C5H6NO+ 1 96.0444 -0.42
102.0338 C7H4N+ 1 102.0338 -0.35
103.0416 C7H5N+ 1 103.0417 -0.88
103.0542 C8H7+ 2 103.0542 -0.55
104.0494 C7H6N+ 1 104.0495 -0.25
105.0447 C6H5N2+ 1 105.0447 0.05
105.0572 C7H7N+ 1 105.0573 -1.05
106.0652 C7H8N+ 1 106.0651 0.23
107.0291 C7H4F+ 1 107.0292 -0.32
108.037 C7H5F+ 1 108.037 0.28
109.0448 C7H6F+ 1 109.0448 0.23
110.0599 C6H8NO+ 1 110.06 -1.09
113.0394 C6H6FO+ 1 113.0397 -2.56
114.034 C8H4N+ 1 114.0338 1.53
114.0466 C9H6+ 2 114.0464 2.18
115.0417 C8H5N+ 1 115.0417 0.6
115.0542 C9H7+ 2 115.0542 0.2
116.037 C7H4N2+ 1 116.0369 0.69
116.0495 C8H6N+ 1 116.0495 -0.05
117.0573 C8H7N+ 1 117.0573 -0.09
118.0651 C8H8N+ 1 118.0651 -0.22
119.0604 C7H7N2+ 1 119.0604 -0.12
119.073 C8H9N+ 1 119.073 0.16
120.037 C8H5F+ 1 120.037 0.17
120.0443 C7H6NO+ 1 120.0444 -0.42
121.0323 C7H4FN+ 1 121.0322 0.75
121.045 C8H6F+ 1 121.0448 1.28
122.0401 C7H5FN+ 1 122.0401 0.3
123.024 C7H4FO+ 1 123.0241 -0.81
123.0354 C6H4FN2+ 1 123.0353 0.87
125.0387 C10H5+ 2 125.0386 0.99
126.0466 C10H6+ 2 126.0464 1.26
127.0543 C10H7+ 2 127.0542 0.34
128.0495 C9H6N+ 1 128.0495 0.11
128.0621 C10H8+ 2 128.0621 0.38
129.0446 C8H5N2+ 1 129.0447 -0.66
130.04 C7H4N3+ 1 130.04 0.05
131.0294 C9H4F+ 1 131.0292 1.87
131.0606 C8H7N2+ 1 131.0604 1.64
132.0447 C8H6NO+ 1 132.0444 2.19
133.0448 C9H6F+ 1 133.0448 0.11
134.0401 C8H5FN+ 1 134.0401 0.27
134.0601 C8H8NO+ 1 134.06 0.45
135.048 C8H6FN+ 1 135.0479 0.68
136.0556 C8H7FN+ 1 136.0557 -0.76
138.0466 C11H6+ 2 138.0464 1.44
139.0542 C11H7+ 2 139.0542 -0.05
140.0494 C10H6N+ 1 140.0495 -0.33
140.062 C11H8+ 2 140.0621 -0.23
142.0526 C9H6N2+ 1 142.0525 0.07
143.0604 C9H7N2+ 1 143.0604 0.25
144.037 C10H5F+ 1 144.037 0.14
144.0556 C8H6N3+ 1 144.0556 -0.03
144.0683 C9H8N2+ 1 144.0682 0.35
145.045 C10H6F+ 1 145.0448 1.14
145.0648 C10H9O+ 2 145.0648 0.34
146.0526 C10H7F+ 1 146.0526 -0.2
147.048 C9H6FN+ 1 147.0479 0.82
148.0556 C9H7FN+ 1 148.0557 -0.7
150.0464 C12H6+ 2 150.0464 -0.08
151.0542 C12H7+ 2 151.0542 0.09
152.0497 C11H6N+ 1 152.0495 1.21
152.0621 C12H8+ 2 152.0621 0.12
153.0446 C10H5N2+ 1 153.0447 -0.75
153.0573 C11H7N+ 1 153.0573 0.06
153.0698 C12H9+ 2 153.0699 -0.24
154.0404 C9H4N3+ 2 154.04 2.9
154.0653 C11H8N+ 1 154.0651 1
155.0494 C11H7O+ 2 155.0491 1.67
155.0603 C10H7N2+ 1 155.0604 -0.67
157.0449 C11H6F+ 1 157.0448 0.41
158.0401 C10H5FN+ 1 158.0401 0.29
158.0526 C11H7F+ 1 158.0526 0.06
159.0606 C11H8F+ 1 159.0605 0.79
161.0385 C13H5+ 2 161.0386 -0.17
161.0636 C10H8FN+ 1 161.0635 0.57
163.0542 C13H7+ 2 163.0542 0.14
164.0499 C12H6N+ 2 164.0495 2.89
164.062 C13H8+ 2 164.0621 -0.38
165.0699 C13H9+ 2 165.0699 0.38
166.0651 C12H8N+ 1 166.0651 -0.03
167.073 C12H9N+ 1 167.073 0.18
168.0368 C12H5F+ 1 168.037 -1.31
168.057 C12H8O+ 2 168.057 0.2
169.0449 C12H6F+ 1 169.0448 0.68
169.0648 C12H9O+ 2 169.0648 0.05
170.0527 C12H7F+ 1 170.0526 0.24
171.0484 C11H6FN+ 1 171.0479 2.81
171.0604 C12H8F+ 1 171.0605 -0.15
172.0557 C11H7FN+ 1 172.0557 0.15
173.0395 C11H6FO+ 1 173.0397 -1.21
173.051 C10H6FN2+ 1 173.051 0.27
174.0467 C14H6+ 3 174.0464 1.71
174.0587 C10H7FN2+ 1 174.0588 -0.39
174.0712 C11H9FN+ 1 174.0714 -1.11
175.0418 C13H5N+ 1 175.0417 0.91
175.0542 C14H7+ 2 175.0542 -0.15
176.0496 C13H6N+ 1 176.0495 0.59
176.0621 C14H8+ 2 176.0621 0.05
177.0573 C13H7N+ 1 177.0573 0.17
177.07 C14H9+ 2 177.0699 0.41
178.0651 C13H8N+ 1 178.0651 0.14
179.0604 C12H7N2+ 1 179.0604 0.2
179.0723 C13H9N+ 1 179.073 -3.86
180.0445 C12H6NO+ 1 180.0444 0.5
180.0558 C11H6N3+ 1 180.0556 1.09
180.0808 C13H10N+ 1 180.0808 -0.03
181.0448 C13H6F+ 1 181.0448 -0.25
182.0399 C12H5FN+ 1 182.0401 -0.68
182.0527 C13H7F+ 1 182.0526 0.55
183.0605 C13H8F+ 1 183.0605 0.3
184.0558 C12H7FN+ 1 184.0557 0.47
184.0681 C13H9F+ 1 184.0683 -0.81
185.0636 C12H8FN+ 1 185.0635 0.38
185.0755 C13H10F+ 1 185.0761 -3.16
186.0476 C12H7FO+ 1 186.0475 0.14
186.0586 C11H7FN2+ 1 186.0588 -0.9
186.0712 C12H9FN+ 1 186.0714 -1.04
187.0554 C12H8FO+ 1 187.0554 0.22
188.0496 C14H6N+ 1 188.0495 0.77
189.0578 C14H7N+ 2 189.0573 2.48
190.0651 C14H8N+ 1 190.0651 -0.08
191.0609 C13H7N2+ 2 191.0604 2.54
191.0729 C14H9N+ 1 191.073 -0.27
192.0681 C13H8N2+ 1 192.0682 -0.62
192.0808 C14H10N+ 1 192.0808 -0.08
193.0522 C13H7NO+ 1 193.0522 -0.18
193.065 C14H9O+ 3 193.0648 0.93
193.076 C13H9N2+ 1 193.076 -0.13
193.0885 C14H11N+ 1 193.0886 -0.52
194.0525 C14H7F+ 1 194.0526 -0.41
194.0603 C13H8NO+ 2 194.06 1.34
195.0479 C13H6FN+ 1 195.0479 0.11
195.0606 C14H8F+ 1 195.0605 0.49
196.0558 C13H7FN+ 1 196.0557 0.29
196.0682 C14H9F+ 1 196.0683 -0.2
196.076 C13H10NO+ 2 196.0757 1.38
197.0511 C12H6FN2+ 1 197.051 0.75
197.0636 C13H8FN+ 1 197.0635 0.31
198.0714 C13H9FN+ 1 198.0714 0.18
199.0557 C13H8FO+ 1 199.0554 1.46
199.0666 C12H8FN2+ 1 199.0666 0.19
199.0793 C13H10FN+ 1 199.0792 0.71
200.0498 C12H7FNO+ 2 200.0506 -3.89
201.0573 C15H7N+ 1 201.0573 -0.05
202.0528 C14H6N2+ 2 202.0525 1.19
202.0651 C15H8N+ 1 202.0651 0.02
203.0604 C14H7N2+ 1 203.0604 0.08
203.0728 C15H9N+ 1 203.073 -0.99
204.0558 C13H6N3+ 2 204.0556 0.82
204.0682 C14H8N2+ 1 204.0682 0.1
204.0809 C15H10N+ 1 204.0808 0.56
205.0761 C14H9N2+ 1 205.076 0.37
206.0839 C14H10N2+ 1 206.0838 0.1
207.0486 C14H6FN+ 1 207.0479 3.24
208.0557 C14H7FN+ 1 208.0557 0.08
209.0636 C14H8FN+ 1 209.0635 0.2
210.0593 C13H7FN2+ 1 210.0588 2.58
210.0713 C14H9FN+ 1 210.0714 -0.07
211.0671 C13H8FN2+ 1 211.0666 2.5
211.0792 C14H10FN+ 1 211.0792 0.1
212.0508 C13H7FNO+ 1 212.0506 0.67
212.0745 C13H9FN2+ 1 212.0744 0.39
212.0869 C14H11FN+ 1 212.087 -0.58
213.0826 C13H10FN2+ 1 213.0823 1.63
214.0425 C13H7FO2+ 1 214.0425 0.28
214.0668 C13H9FNO+ 1 214.0663 2.39
216.0683 C15H8N2+ 2 216.0682 0.37
217.076 C15H9N2+ 1 217.076 -0.16
218.0604 C15H8NO+ 2 218.06 1.79
218.0839 C15H10N2+ 2 218.0838 0.41
219.048 C15H6FN+ 1 219.0479 0.42
219.0917 C15H11N2+ 2 219.0917 0.25
220.0555 C15H7FN+ 1 220.0557 -1.02
220.0757 C15H10NO+ 2 220.0757 0.23
220.0995 C15H12N2+ 1 220.0995 0.14
221.063 C15H8FN+ 1 221.0635 -2.39
222.0714 C15H9FN+ 1 222.0714 0.12
223.0667 C14H8FN2+ 1 223.0666 0.26
224.0745 C14H9FN2+ 1 224.0744 0.41
225.0822 C14H10FN2+ 1 225.0823 -0.37
228.0559 C15H6N3+ 2 228.0556 1.43
229.0533 C16H7NO+ 2 229.0522 4.65
236.0746 C15H9FN2+ 1 236.0744 0.64
237.0823 C15H10FN2+ 1 237.0823 0.03
238.0659 C15H9FNO+ 1 238.0663 -1.59
238.09 C15H11FN2+ 1 238.0901 -0.33
239.0979 C15H12FN2+ 1 239.0979 0.03
256.064 C14H9FN2O2+ 1 256.0643 -0.93
PK$NUM_PEAK: 228
PK$PEAK: m/z int. rel.int.
50.0151 986367.8 10
51.0229 677168.9 7
52.0181 172764.2 1
53.0022 136267.7 1
53.0386 1105792.6 11
54.0339 183924.2 1
55.0178 96751.7 1
57.0134 307043.6 3
58.0287 1534028.1 16
62.015 627512.9 6
63.0229 2432490.8 26
64.0308 920931.3 9
65.0386 4133517.2 44
66.0338 162522 1
66.0464 933604.9 10
67.0416 586941.6 6
75.0229 1583725.9 17
76.0182 345982.6 3
76.0307 803610.6 8
77.0385 1879221.8 20
78.0338 2090398.2 22
78.0464 1680969.6 18
79.0416 375400.4 4
79.0542 691400.6 7
80.0494 1429842.8 15
81.0335 171855.9 1
83.0291 1831312 19
88.0308 172278.2 1
89.0386 29811594 321
90.0338 1304677.9 14
90.0464 7013642.5 75
91.0417 2696656 29
91.0542 18653130 200
92.0494 1491988.6 16
93.0573 414964.7 4
94.0413 94194.5 1
95.0491 2938394.5 31
96.037 124975.4 1
96.0443 1931650.8 20
102.0338 1373293.9 14
103.0416 562290.9 6
103.0542 95788.7 1
104.0494 7145272 76
105.0447 2747485.5 29
105.0572 147200 1
106.0652 1504542.9 16
107.0291 2286094 24
108.037 391392.3 4
109.0448 4371020.5 47
110.0599 136055.6 1
113.0394 392241.4 4
114.034 734219.8 7
114.0466 121245.6 1
115.0417 708497.6 7
115.0542 1379580.9 14
116.037 865377.5 9
116.0495 9104098 98
117.0573 7969467.5 85
118.0651 14725073 158
119.0604 392068 4
119.073 1147129.5 12
120.037 527674.1 5
120.0443 771822.1 8
121.0323 125862 1
121.045 151314.5 1
122.0401 2485225 26
123.024 456614.8 4
123.0354 950329.1 10
125.0387 982244.6 10
126.0466 315062.5 3
127.0543 548443.5 5
128.0495 517347.4 5
128.0621 341231.4 3
129.0446 1743115.6 18
130.04 3005651 32
131.0294 159228.1 1
131.0606 129876 1
132.0447 155512.6 1
133.0448 6070146 65
134.0401 1850679.1 19
134.0601 1872002.9 20
135.048 396759.6 4
136.0556 110015.1 1
138.0466 808494.6 8
139.0542 2445434.2 26
140.0494 1558258.2 16
140.062 477428.2 5
142.0526 1959065.8 21
143.0604 2099342.2 22
144.037 1705432.8 18
144.0556 400677.8 4
144.0683 181842.2 1
145.045 320862.7 3
145.0648 473472.7 5
146.0526 3355472.2 36
147.048 106556.4 1
148.0556 375468.3 4
149.0383 962830.5625 10
150.0464 4866894 52
151.0542 8821802 95
152.0497 939400.3 10
152.0621 4322181.5 46
153.0446 115475.8 1
153.0573 937449.9 10
153.0698 660550.4 7
154.0404 114375 1
154.0653 643529.9 6
155.0494 389555.9 4
155.0603 1056217.1 11
157.0449 4473125.5 48
158.0401 1983569.2 21
158.0526 1045068.8 11
159.0606 1509255 16
161.0385 187403.4 2
161.0636 377497.6 4
163.0542 14031181 151
164.0499 2373355.8 25
164.062 5079442.5 54
165.0699 34948960 376
166.0651 2192240.8 23
167.073 1043328.8 11
168.0368 467120.8 5
168.057 1710799.4 18
169.0449 2016214.8 21
169.0648 15266824 164
170.0527 47231544 508
171.0484 1908036.9 20
171.0604 4781116 51
172.0557 1680667.4 18
173.0395 140742.2 1
173.051 1624535.5 17
174.0467 819600.2 8
174.0587 1406682 15
174.0712 179876.1 1
175.0418 420649.4 4
175.0542 3249804 35
176.0496 1958644 21
176.0621 1753157.6 18
177.0573 13488606 145
177.07 681536.9 7
178.0651 9223208 99
179.0604 8142072.5 87
179.0723 1594048.2 17
180.0445 490679.7 5
180.0558 340375.3 3
180.0808 1403728.1 15
181.0448 5513260 59
182.0399 354216.9 3
182.0527 7028620.5 75
183.0605 92735136 999
184.0558 3786357 40
184.0681 1992415.6 21
185.0636 5677866.5 61
185.0755 574976.8 6
186.0476 2260815 24
186.0586 400888.5 4
186.0712 568774.9 6
187.0554 5023594.5 54
188.0496 1051996.2 11
189.0578 655776.1 7
190.0651 18134212 195
191.0609 645842.3 6
191.0729 10449158 112
192.0681 1297669.5 13
192.0808 4753992 51
193.0522 158798.8 1
193.065 2878327 31
193.076 638342.2 6
193.0885 1289090.4 13
194.0525 4437766.5 47
194.0603 3883618.2 41
195.0479 2703140 29
195.0606 2934367.2 31
196.0558 8383314 90
196.0682 2581638.2 27
196.076 1174283.6 12
197.0511 3566315.5 38
197.0636 11319285 121
198.0714 13168027 141
199.0557 417019 4
199.0666 353423.4 3
199.0793 159415.8 1
200.0498 318965.5 3
201.0573 5328562 57
202.0528 455700.2 4
202.0651 4674465 50
203.0604 7419287.5 79
203.0728 1299611.8 14
204.0558 3514198.8 37
204.0682 2321709.2 25
204.0809 2075413.9 22
205.0761 12270320 132
206.0839 1247026.8 13
207.0486 144372.9 1
208.0557 5966076.5 64
209.0636 6853871.5 73
210.0593 836749.6 9
210.0713 7222581 77
211.0671 1048067.4 11
211.0792 10034598 108
212.0508 438345.3 4
212.0745 2900112.2 31
212.0869 1648420.5 17
213.0826 435752.4 4
214.0425 991553.4 10
214.0668 584835.2 6
216.0683 545397.4 5
217.076 2161504.2 23
218.0604 402995.8 4
218.0839 3721394.2 40
219.048 373841.3 4
219.0917 3633908.2 39
220.0555 527528.2 5
220.0757 1854003.6 19
220.0995 161454.1 1
221.063 2463727.2 26
222.0714 11878833 127
223.0667 33124868 356
224.0745 3315400 35
225.0822 495518.5 5
228.0559 408127.8 4
229.0533 439534.4 4
236.0746 649462.2 6
237.0823 4282958 46
238.0659 737333.6 7
238.09 773067.2 8
239.0979 737452.5 7
256.064 124101 1
//
