ACCESSION: MSBNK-Eawag-EQ368108
RECORD_TITLE: 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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 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$SPLASH: splash10-001i-2910000000-ab0a5646c93755d78538
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.23
51.0229 C4H3+ 1 51.0229 -0.32
52.0181 C3H2N+ 1 52.0182 -0.49
52.0308 C4H4+ 1 52.0308 0.35
53.0022 C3HO+ 1 53.0022 -0.21
53.0386 C4H5+ 1 53.0386 0.25
54.0338 C3H4N+ 1 54.0338 -0.84
54.0464 C4H6+ 1 54.0464 -0.03
55.0178 C3H3O+ 1 55.0178 -0.57
57.0135 C3H2F+ 1 57.0135 -0.43
58.0287 C2H4NO+ 1 58.0287 -0.35
59.0291 C3H4F+ 1 59.0292 -0.59
61.0072 C5H+ 2 61.0073 -1.25
62.0151 C5H2+ 2 62.0151 -0.51
63.0229 C5H3+ 2 63.0229 -0.42
64.0181 C4H2N+ 1 64.0182 -0.87
64.0307 C5H4+ 2 64.0308 -0.65
65.0386 C5H5+ 2 65.0386 -0.25
66.0338 C4H4N+ 1 66.0338 -0.69
66.0464 C5H6+ 2 66.0464 -0.63
67.0416 C4H5N+ 1 67.0417 -0.61
70.0212 C4H3F+ 1 70.0213 -1.85
74.015 C6H2+ 2 74.0151 -1.1
75.0229 C6H3+ 2 75.0229 -1.02
76.0181 C5H2N+ 1 76.0182 -0.6
76.0307 C6H4+ 2 76.0308 -1.07
77.0385 C6H5+ 2 77.0386 -1.12
78.0338 C5H4N+ 1 78.0338 -0.58
78.0464 CH5FN3+ 2 78.0462 2.03
79.0416 C5H5N+ 1 79.0417 -0.26
79.0542 C6H7+ 2 79.0542 0.17
80.0494 C5H6N+ 1 80.0495 -0.94
81.0134 C5H2F+ 1 81.0135 -1.05
81.0334 C5H5O+ 2 81.0335 -1
83.0291 C5H4F+ 1 83.0292 -0.9
87.0229 C7H3+ 2 87.0229 -0.76
88.0182 C6H2N+ 1 88.0182 -0.18
88.0307 C7H4+ 2 88.0308 -0.7
89.0385 C7H5+ 2 89.0386 -0.41
90.0339 C6H4N+ 1 90.0338 0.49
90.0464 C7H6+ 2 90.0464 0.09
91.0416 C6H5N+ 1 91.0417 -0.56
91.0542 C7H7+ 2 91.0542 -0.07
92.0257 C6H4O+ 2 92.0257 0.37
92.0494 C6H6N+ 1 92.0495 -0.28
93.0573 C6H7N+ 1 93.0573 -0.22
94.0213 C6H3F+ 1 94.0213 -0.53
94.0413 C6H6O+ 2 94.0413 -0.49
95.0291 C6H4F+ 1 95.0292 -0.89
95.0491 C6H7O+ 2 95.0491 -0.33
96.0369 C6H5F+ 1 96.037 -0.83
96.0443 C5H6NO+ 1 96.0444 -0.63
98.015 C8H2+ 2 98.0151 -0.73
99.0229 C8H3+ 2 99.0229 -0.37
100.0181 C7H2N+ 1 100.0182 -0.95
100.0308 C8H4+ 2 100.0308 0.08
101.026 C7H3N+ 1 101.026 -0.2
101.0386 C8H5+ 2 101.0386 0.43
102.0338 C7H4N+ 1 102.0338 -0.05
102.0463 C8H6+ 2 102.0464 -0.6
103.0416 C7H5N+ 1 103.0417 -0.3
103.0543 C8H7+ 2 103.0542 0.52
104.0494 C7H6N+ 1 104.0495 -0.53
105.0447 C6H5N2+ 1 105.0447 0.05
106.0216 C7H3F+ 1 106.0213 2.83
106.0651 C7H8N+ 1 106.0651 -0.05
107.0291 C7H4F+ 1 107.0292 -0.42
108.0244 C6H3FN+ 1 108.0244 0.06
108.0368 C7H5F+ 1 108.037 -2.03
109.0448 C7H6F+ 1 109.0448 0.14
110.0599 C6H8NO+ 1 110.06 -1.09
111.0229 C9H3+ 2 111.0229 -0.42
112.0176 C8H2N+ 1 112.0182 -4.96
113.0385 C9H5+ 2 113.0386 -0.41
114.0338 C8H4N+ 1 114.0338 -0.49
115.0416 C8H5N+ 1 115.0417 -0.35
115.0542 C9H7+ 2 115.0542 -0.06
116.0369 C7H4N2+ 1 116.0369 0.35
116.0494 C8H6N+ 1 116.0495 -0.31
117.0573 C8H7N+ 1 117.0573 -0.35
118.0651 C8H8N+ 1 118.0651 -0.47
119.0492 C8H7O+ 2 119.0491 0.41
120.037 C8H5F+ 1 120.037 0.17
120.0439 C7H6NO+ 1 120.0444 -3.67
121.0323 C7H4FN+ 1 121.0322 0.84
122.04 C7H5FN+ 1 122.0401 -0.77
123.0354 C6H4FN2+ 1 123.0353 1.03
124.0181 C9H2N+ 1 124.0182 -0.29
124.0307 C10H4+ 2 124.0308 -0.42
125.0386 C10H5+ 2 125.0386 -0.05
126.034 C9H4N+ 1 126.0338 0.99
126.0464 C10H6+ 2 126.0464 0.38
127.0416 C9H5N+ 1 127.0417 -0.32
128.0495 C9H6N+ 1 128.0495 0.5
128.0621 C10H8+ 2 128.0621 0.38
129.0447 C8H5N2+ 1 129.0447 -0.42
130.04 C7H4N3+ 1 130.04 -0.1
131.0291 C9H4F+ 1 131.0292 -0.42
132.0245 C8H3FN+ 1 132.0244 0.8
132.0369 C9H5F+ 1 132.037 -0.83
132.0445 C8H6NO+ 1 132.0444 0.91
133.0448 C9H6F+ 1 133.0448 -0.11
134.0399 C8H5FN+ 1 134.0401 -1.07
134.06 C8H8NO+ 1 134.06 0.07
135.0479 C8H6FN+ 1 135.0479 -0.14
137.0386 C11H5+ 2 137.0386 0.1
138.0337 C10H4N+ 1 138.0338 -0.55
138.0464 C11H6+ 2 138.0464 -0.23
139.0542 C11H7+ 2 139.0542 -0.05
140.0495 C10H6N+ 1 140.0495 0.03
140.062 C11H8+ 2 140.0621 -0.15
142.0416 C10H6O+ 2 142.0413 1.93
142.0527 C9H6N2+ 1 142.0525 0.92
143.0293 C10H4F+ 1 143.0292 1.02
143.0606 C9H7N2+ 1 143.0604 1.65
144.037 C10H5F+ 1 144.037 0.14
145.0325 C9H4FN+ 1 145.0322 2.01
145.0447 C10H6F+ 1 145.0448 -0.86
145.0648 C10H9O+ 2 145.0648 -0.22
146.0402 C9H5FN+ 1 146.0401 0.8
146.0526 C10H7F+ 1 146.0526 -0.07
147.0352 C8H4FN2+ 1 147.0353 -0.7
147.0479 C9H6FN+ 1 147.0479 0.28
149.0386 C12H5+ 2 149.0386 0.29
150.0464 C12H6+ 2 150.0464 0.26
151.0418 C11H5N+ 1 151.0417 0.86
151.0542 C12H7+ 2 151.0542 -0.04
152.0495 C11H6N+ 1 152.0495 0.09
152.062 C12H8+ 2 152.0621 -0.01
153.0336 C11H5O+ 2 153.0335 0.97
153.0446 C10H5N2+ 1 153.0447 -0.62
153.0573 C11H7N+ 1 153.0573 -0.13
153.0698 C12H9+ 2 153.0699 -0.44
154.0402 C9H4N3+ 1 154.04 1.34
154.0651 C11H8N+ 1 154.0651 -0.3
155.0292 C11H4F+ 1 155.0292 0.36
155.0491 C11H7O+ 2 155.0491 -0.14
155.0603 C10H7N2+ 1 155.0604 -0.35
156.037 C11H5F+ 1 156.037 0.39
156.0573 C11H8O+ 2 156.057 1.88
157.0448 C11H6F+ 1 157.0448 0.1
158.0401 C10H5FN+ 1 158.0401 0.55
158.0525 C11H7F+ 1 158.0526 -0.63
159.0606 C11H8F+ 1 159.0605 0.98
161.0387 C13H5+ 2 161.0386 0.7
162.0464 C13H6+ 2 162.0464 0.05
163.0542 C13H7+ 2 163.0542 -0.16
164.0496 C12H6N+ 1 164.0495 0.82
164.0619 C8H7FN3+ 2 164.0619 0.48
165.0699 C13H9+ 2 165.0699 0.02
166.0651 C12H8N+ 1 166.0651 -0.03
166.0774 C8H9FN3+ 2 166.0775 -0.85
167.0491 C12H7O+ 2 167.0491 -0.31
167.0729 C12H9N+ 1 167.073 -0.06
168.037 C12H5F+ 1 168.037 0.06
168.044 C11H6NO+ 1 168.0444 -2.14
168.0569 C7H7FN3O+ 2 168.0568 0.56
169.0448 C12H6F+ 1 169.0448 0.03
169.0648 C12H9O+ 2 169.0648 -0.13
170.0527 C12H7F+ 1 170.0526 0.18
170.0596 C11H8NO+ 1 170.06 -2.77
171.0479 C11H6FN+ 1 171.0479 0.36
171.0602 C12H8F+ 1 171.0605 -1.49
172.0557 C11H7FN+ 1 172.0557 -0.31
173.0395 C11H6FO+ 1 173.0397 -1.27
173.0509 C10H6FN2+ 1 173.051 -0.48
174.0464 C14H6+ 2 174.0464 0.16
175.0417 C13H5N+ 1 175.0417 0.28
176.0495 C13H6N+ 1 176.0495 0.31
176.0618 C9H7FN3+ 2 176.0619 -0.52
177.0446 C12H5N2+ 1 177.0447 -0.42
177.0573 C13H7N+ 1 177.0573 -0.06
178.0525 C12H6N2+ 1 178.0525 -0.28
178.0651 C13H8N+ 1 178.0651 -0.2
179.0603 C12H7N2+ 1 179.0604 -0.14
180.037 C13H5F+ 1 180.037 -0.11
180.0444 C12H6NO+ 1 180.0444 -0.17
180.0558 C11H6N3+ 1 180.0556 1.26
180.0806 C13H10N+ 1 180.0808 -0.7
181.0448 C13H6F+ 1 181.0448 -0.19
182.0406 C12H5FN+ 1 182.0401 3
182.0526 C13H7F+ 1 182.0526 0.11
183.0605 C13H8F+ 1 183.0605 0.14
184.0558 C12H7FN+ 1 184.0557 0.3
185.0642 C12H8FN+ 1 185.0635 3.68
186.0475 C12H7FO+ 1 186.0475 -0.29
187.0553 C12H8FO+ 1 187.0554 -0.16
188.0496 C14H6N+ 1 188.0495 0.61
189.0444 C13H5N2+ 1 189.0447 -1.61
189.0572 C14H7N+ 1 189.0573 -0.69
190.0651 C14H8N+ 1 190.0651 -0.29
191.0603 C13H7N2+ 1 191.0604 -0.5
191.0728 C14H9N+ 1 191.073 -0.58
192.0369 C14H5F+ 1 192.037 -0.31
192.0448 C13H6NO+ 2 192.0444 2.39
192.0678 C13H8N2+ 1 192.0682 -2.29
192.0807 C14H10N+ 1 192.0808 -0.34
193.0449 C14H6F+ 1 193.0448 0.34
193.0523 C13H7NO+ 1 193.0522 0.44
193.0648 C14H9O+ 2 193.0648 0.04
194.0524 C14H7F+ 1 194.0526 -1.29
194.0601 C13H8NO+ 1 194.06 0.26
195.0479 C13H6FN+ 1 195.0479 0.11
196.0555 C13H7FN+ 1 196.0557 -0.94
196.0676 C14H9F+ 1 196.0683 -3.67
197.0509 C12H6FN2+ 1 197.051 -0.07
197.0634 C13H8FN+ 1 197.0635 -0.45
198.0715 C13H9FN+ 1 198.0714 0.59
199.0416 C15H5N+ 1 199.0417 -0.46
199.0558 C13H8FO+ 1 199.0554 2.01
201.0573 C15H7N+ 1 201.0573 0.1
202.0526 C14H6N2+ 1 202.0525 0.2
202.0651 C15H8N+ 1 202.0651 -0.28
203.0603 C14H7N2+ 1 203.0604 -0.12
203.0724 C15H9N+ 1 203.073 -2.86
204.0557 C13H6N3+ 1 204.0556 0.18
204.0676 C14H8N2+ 1 204.0682 -2.89
204.0808 C15H10N+ 1 204.0808 0.31
205.076 C14H9N2+ 1 205.076 0.07
206.0401 C14H5FN+ 1 206.0401 0.18
207.0479 C14H6FN+ 1 207.0479 0.15
207.0676 C14H9NO+ 1 207.0679 -1.52
208.0557 C14H7FN+ 1 208.0557 -0.07
209.0635 C14H8FN+ 1 209.0635 0.05
210.0592 C13H7FN2+ 1 210.0588 1.91
210.0713 C14H9FN+ 1 210.0714 -0.11
211.079 C14H10FN+ 1 211.0792 -0.61
212.0505 C13H7FNO+ 1 212.0506 -0.32
212.0746 C13H9FN2+ 1 212.0744 0.86
214.0426 C13H7FO2+ 1 214.0425 0.47
214.0665 C13H9FNO+ 1 214.0663 1.03
216.0682 C15H8N2+ 1 216.0682 0
217.0761 C15H9N2+ 2 217.076 0.39
218.0603 C15H8NO+ 2 218.06 1.01
218.0837 C15H10N2+ 1 218.0838 -0.55
219.0477 C15H6FN+ 1 219.0479 -0.77
219.0916 C15H11N2+ 1 219.0917 -0.52
220.0558 C15H7FN+ 1 220.0557 0.62
220.0757 C15H10NO+ 2 220.0757 0.23
221.0491 C11H8FNO3+ 1 221.0483 3.61
221.0634 C15H8FN+ 1 221.0635 -0.45
222.0462 C13H5FN3+ 1 222.0462 0.08
222.0712 C15H9FN+ 1 222.0714 -0.83
223.0666 C14H8FN2+ 1 223.0666 0.12
224.074 C14H9FN2+ 1 224.0744 -1.69
228.0555 C15H6N3+ 1 228.0556 -0.72
229.0516 C16H7NO+ 1 229.0522 -2.86
236.0743 C15H9FN2+ 1 236.0744 -0.54
237.0822 C15H10FN2+ 1 237.0823 -0.1
238.0664 C15H9FNO+ 1 238.0663 0.59
PK$NUM_PEAK: 257
PK$PEAK: m/z int. rel.int.
50.0151 2552388.2 51
51.0229 1538798.9 31
52.0181 413089.3 8
52.0308 118536.3 2
53.0022 437266.9 8
53.0386 2030985.4 41
54.0338 186024.3 3
54.0464 183911.3 3
55.0178 106018.1 2
57.0135 1326736.2 26
58.0287 1210198.5 24
59.0291 305615.6 6
61.0072 332713.3 6
62.0151 2154644.2 43
63.0229 9963977 202
64.0181 494845 10
64.0307 2122127 43
65.0386 9003947 183
66.0338 101126.3 2
66.0464 1122255 22
67.0416 355513.4 7
70.0212 103213 2
74.015 1931679.2 39
75.0229 7862205.5 159
76.0181 1116737.6 22
76.0307 1435477 29
77.0385 3556688.5 72
78.0338 2015009.5 40
78.0464 1436731.4 29
79.0416 345204.3 7
79.0542 535784.7 10
80.0494 875706 17
81.0134 576491.7 11
81.0334 385687.6 7
83.0291 4923199.5 100
86.015 679040.625 13
87.0229 1195551.6 24
88.0182 309355.5 6
88.0307 1090548.6 22
89.0385 33595772 683
90.0339 1282912.2 26
90.0464 4332394 88
91.0416 1386121.9 28
91.0542 17330112 352
92.0257 135486.9 2
92.0494 945848.7 19
93.0573 170076.8 3
94.0213 570266.8 11
94.0413 165870.3 3
95.0291 377204.8 7
95.0491 4940690 100
96.0369 929440.2 18
96.0443 1326372.4 26
98.015 842726.1 17
99.0229 2260171.2 45
100.0181 340118.8 6
100.0308 358178.9 7
101.026 162897.7 3
101.0386 342388.3 6
102.0338 2252605.5 45
102.0463 657883.8 13
103.0416 380620.3 7
103.0543 95959.1 1
104.0494 2680460.2 54
105.0447 3250567.5 66
106.0216 77527.8 1
106.0651 474610 9
107.0291 4559631 92
108.0244 89491.5 1
108.0368 340708.7 6
109.0448 3036258.8 61
110.0599 158134.4 3
111.0229 191463.5 3
112.0176 80022.1 1
113.0385 1321818.9 26
114.0338 1365240.2 27
114.0462 577877.75 11
115.0416 888349.4 18
115.0542 5978482.5 121
116.0369 694453 14
116.0494 3827791 77
117.0573 7130019.5 144
118.0651 3606474 73
119.0492 166371.6 3
120.037 3088773.8 62
120.0439 738883 15
121.0323 419918.2 8
122.04 677870.7 13
123.0228 2008762 40
123.0354 639864.3 13
124.0181 101578.2 2
124.0307 514838.3 10
125.0386 5051996 102
126.034 153293.9 3
126.0464 2049792.8 41
127.0416 306295.3 6
127.0541 909989.375 18
128.0495 708169.8 14
128.0621 691159 14
129.0447 1633291.4 33
130.04 2757201.5 56
131.0291 1526846.8 31
132.0245 164455.5 3
132.0369 302467.1 6
132.0445 87886.2 1
133.0448 18491434 375
134.0399 918963.6 18
134.06 485782.9 9
135.0479 381092.9 7
137.0386 1785303.9 36
138.0337 396805 8
138.0464 1768041.9 35
139.0542 7732748.5 157
140.0495 3692122.5 75
140.062 449071.7 9
142.0416 127781.2 2
142.0527 902247.9 18
143.0293 154243 3
143.049 682858.0625 13
143.0606 344996.4 7
144.037 6740277 137
145.0325 128078.2 2
145.0447 863857.9 17
145.0648 530793.5 10
146.0402 397686.8 8
146.0526 4888180.5 99
147.0352 130107.9 2
147.0479 121829.7 2
149.0386 7078529.5 143
150.0464 23687662 481
151.0418 1271124.1 25
151.0542 6726394 136
152.0495 1516405.5 30
152.062 6114051 124
153.0336 604140.6 12
153.0446 1004073.6 20
153.0573 1398246.9 28
153.0698 297225.5 6
154.0402 374476.9 7
154.0651 490286.7 9
155.0292 423075.7 8
155.0491 340883.4 6
155.0603 1212099.8 24
156.037 392459.6 7
156.0573 108518.1 2
157.0448 16243032 330
158.0401 4107321.5 83
158.0525 1193370 24
159.0606 750707.9 15
161.0387 1058778.5 21
162.0464 2589962.5 52
163.0542 34826388 708
164.0496 5839884 118
164.0619 7990428 162
165.0699 19962354 405
166.0651 1475813.9 30
166.0774 108197.1 2
167.0491 2026922 41
167.0729 520824.9 10
168.037 5483279.5 111
168.044 276387.7 5
168.0569 3022017.2 61
169.0448 3435224.8 69
169.0648 14464462 294
170.0527 33639652 683
170.0596 1880543.8 38
171.0479 1797127.5 36
171.0602 1160171.1 23
172.0557 960724.2 19
173.0395 411807.9 8
173.0509 1843619.1 37
174.0464 4185314.8 85
175.0417 3612623.5 73
175.0539 2023160.375 41
176.0495 4608493.5 93
176.0618 2496458.8 50
177.0446 955504.2 19
177.0573 15790246 321
178.0525 473969.3 9
178.0651 4457021.5 90
179.0603 7324127.5 148
180.037 610866.1 12
180.0444 1134353.9 23
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//
