ACCESSION: MSBNK-Eawag-EQ368106
RECORD_TITLE: 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 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$SPLASH: splash10-0230-0970000000-c801330e64d95e44fce8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.63
51.0228 C4H3+ 1 51.0229 -1.5
52.0182 C3H2N+ 1 52.0182 -0.3
53.0385 C4H5+ 1 53.0386 -0.88
54.0338 C3H4N+ 1 54.0338 -0.47
58.0287 C2H4NO+ 1 58.0287 -0.35
63.0229 C5H3+ 2 63.0229 -0.74
64.0307 C5H4+ 2 64.0308 -0.34
65.0385 C5H5+ 2 65.0386 -0.87
66.0464 C5H6+ 2 66.0464 -0.33
67.0416 C4H5N+ 1 67.0417 -1.05
68.0494 C4H6N+ 1 68.0495 -1.41
77.0385 CH4FN3+ 2 77.0384 1.08
78.0337 C5H4N+ 1 78.0338 -1.35
78.0464 CH5FN3+ 2 78.0462 2.16
79.0416 C5H5N+ 1 79.0417 -0.64
80.0494 C5H6N+ 1 80.0495 -0.82
83.0291 C5H4F+ 1 83.0292 -0.9
88.0307 C7H4+ 2 88.0308 -0.13
89.0385 C7H5+ 2 89.0386 -0.52
90.0464 C7H6+ 2 90.0464 -0.02
91.0416 C6H5N+ 1 91.0417 -0.12
91.0542 C7H7+ 2 91.0542 -0.18
92.0494 C6H6N+ 1 92.0495 -0.5
92.062 C7H8+ 2 92.0621 -1
93.0574 C6H7N+ 1 93.0573 0.64
94.0413 C6H6O+ 2 94.0413 -0.7
94.0651 C6H8N+ 1 94.0651 -0.49
95.0491 C6H7O+ 2 95.0491 -0.22
96.0443 C5H6NO+ 1 96.0444 -0.94
102.0338 C7H4N+ 1 102.0338 0.14
103.0416 C7H5N+ 1 103.0417 -0.78
103.0541 C8H7+ 2 103.0542 -0.84
104.0494 C7H6N+ 1 104.0495 -0.63
105.0334 C7H5O+ 2 105.0335 -0.87
105.0447 C6H5N2+ 1 105.0447 -0.23
105.0573 C7H7N+ 1 105.0573 -0.01
106.0651 C7H8N+ 1 106.0651 -0.62
107.0291 C7H4F+ 1 107.0292 -0.32
107.0728 C7H9N+ 1 107.073 -1.13
108.0369 C7H5F+ 1 108.037 -0.83
109.0448 C7H6F+ 1 109.0448 -0.14
110.06 C6H8NO+ 1 110.06 -0.64
113.0397 C6H6FO+ 1 113.0397 -0.17
114.034 C8H4N+ 1 114.0338 1.53
115.0416 C8H5N+ 1 115.0417 -0.18
116.0495 C8H6N+ 1 116.0495 -0.13
117.0572 C8H7N+ 1 117.0573 -0.52
118.0651 C8H8N+ 1 118.0651 -0.47
119.0729 C8H9N+ 1 119.073 -0.09
120.0442 C7H6NO+ 1 120.0444 -1.5
120.0681 C7H8N2+ 1 120.0682 -0.75
121.0447 C8H6F+ 1 121.0448 -1.2
122.04 C7H5FN+ 1 122.0401 -0.36
123.024 C7H4FO+ 1 123.0241 -0.81
123.0352 C6H4FN2+ 1 123.0353 -0.75
128.0493 C9H6N+ 1 128.0495 -1.06
129.0446 C8H5N2+ 1 129.0447 -0.66
130.04 C7H4N3+ 1 130.04 0.51
130.0649 C9H8N+ 1 130.0651 -2.04
131.0605 C8H7N2+ 1 131.0604 1.11
132.0443 C8H6NO+ 1 132.0444 -0.38
133.0447 C9H6F+ 1 133.0448 -0.94
133.0523 C8H7NO+ 1 133.0522 0.71
134.04 C8H5FN+ 1 134.0401 -0.18
134.06 C8H8NO+ 1 134.06 0.07
135.0478 C8H6FN+ 1 135.0479 -0.95
136.0558 C8H7FN+ 1 136.0557 0.71
139.0542 C11H7+ 2 139.0542 -0.48
140.0496 C10H6N+ 1 140.0495 1.1
140.062 C11H8+ 2 140.0621 -0.15
142.0526 C9H6N2+ 1 142.0525 0.28
143.0604 C9H7N2+ 1 143.0604 0.04
144.0556 C8H6N3+ 1 144.0556 -0.16
144.0681 C9H8N2+ 1 144.0682 -0.69
145.0522 C9H7NO+ 1 145.0522 0.24
145.076 C9H9N2+ 1 145.076 -0.03
146.0527 C10H7F+ 1 146.0526 0.69
146.0598 C9H8NO+ 1 146.06 -1.92
147.0551 C8H7N2O+ 1 147.0553 -1.56
147.0679 C9H9NO+ 1 147.0679 0.03
148.0394 C8H6NO2+ 1 148.0393 0.91
148.0555 C9H7FN+ 1 148.0557 -1.24
150.0464 C12H6+ 2 150.0464 -0.08
150.0543 C8H8NO2+ 1 150.055 -4.5
151.0542 C12H7+ 2 151.0542 -0.24
151.0627 C8H9NO2+ 1 151.0628 -0.33
152.0621 C12H8+ 2 152.0621 0.12
153.0698 C12H9+ 2 153.0699 -0.24
154.0651 C11H8N+ 1 154.0651 -0.43
155.0603 C10H7N2+ 1 155.0604 -0.16
157.0392 C9H5N2O+ 1 157.0396 -2.73
157.0448 C11H6F+ 1 157.0448 -0.09
158.0401 C10H5FN+ 1 158.0401 0.36
158.0527 C11H7F+ 1 158.0526 0.38
159.0603 C11H8F+ 1 159.0605 -0.66
161.0636 C10H8FN+ 1 161.0635 0.19
161.0707 C9H9N2O+ 1 161.0709 -1.36
163.0541 C8H6FN3+ 2 163.054 0.33
164.0497 C12H6N+ 1 164.0495 1.49
164.062 C13H8+ 2 164.0621 -0.56
165.0699 C13H9+ 2 165.0699 0.2
166.0652 C12H8N+ 1 166.0651 0.27
166.0774 C8H9FN3+ 2 166.0775 -0.85
167.0727 C12H9N+ 1 167.073 -1.8
168.0569 C12H8O+ 2 168.057 -0.45
169.0445 C12H6F+ 1 169.0448 -1.51
170.0526 C12H7F+ 1 170.0526 -0.12
171.048 C11H6FN+ 1 171.0479 0.65
171.0604 C12H8F+ 1 171.0605 -0.32
172.0558 C11H7FN+ 1 172.0557 0.44
173.0512 C10H6FN2+ 1 173.051 1.6
173.0638 C11H8FN+ 1 173.0635 1.45
173.0707 C10H9N2O+ 1 173.0709 -1.21
174.0588 C10H7FN2+ 1 174.0588 0.13
174.0713 C11H9FN+ 1 174.0714 -0.31
175.0541 C14H7+ 2 175.0542 -0.44
176.0494 C13H6N+ 1 176.0495 -0.37
176.0626 C14H8+ 3 176.0621 2.94
177.0572 C13H7N+ 1 177.0573 -0.57
178.0651 C13H8N+ 1 178.0651 -0.03
179.0602 C12H7N2+ 1 179.0604 -0.81
179.0727 C13H9N+ 1 179.073 -1.62
180.0807 C13H10N+ 1 180.0808 -0.2
181.0443 C13H6F+ 1 181.0448 -2.95
181.0887 C13H11N+ 1 181.0886 0.77
182.0526 C13H7F+ 1 182.0526 0.11
183.0605 C13H8F+ 1 183.0605 0.08
184.056 C12H7FN+ 1 184.0557 1.5
184.0683 C13H9F+ 1 184.0683 -0.16
185.0635 C12H8FN+ 1 185.0635 -0.37
185.0761 C13H10F+ 1 185.0761 -0.03
186.0473 C12H7FO+ 2 186.0475 -1.37
186.0589 C11H7FN2+ 1 186.0588 0.5
186.0712 C12H9FN+ 1 186.0714 -0.67
187.0554 C12H8FO+ 1 187.0554 0.16
190.0651 C14H8N+ 1 190.0651 -0.29
191.0729 C14H9N+ 1 191.073 -0.37
192.0807 C14H10N+ 1 192.0808 -0.39
193.0649 C14H9O+ 2 193.0648 0.46
193.076 C13H9N2+ 1 193.076 0.03
193.0886 C14H11N+ 1 193.0886 0.2
194.0525 C14H7F+ 1 194.0526 -0.57
194.0603 C13H8NO+ 2 194.06 1.6
194.0965 C14H12N+ 1 194.0964 0.43
195.0477 C13H6FN+ 1 195.0479 -0.92
195.0606 C14H8F+ 1 195.0605 0.49
196.0556 C13H7FN+ 1 196.0557 -0.33
196.0682 C14H9F+ 1 196.0683 -0.41
196.0759 C13H10NO+ 2 196.0757 1.02
197.0635 C13H8FN+ 1 197.0635 -0.15
198.0713 C13H9FN+ 1 198.0714 -0.02
199.0553 C13H8FO+ 1 199.0554 -0.5
199.0665 C12H8FN2+ 1 199.0666 -0.77
199.0792 C13H10FN+ 1 199.0792 0.06
200.0508 C12H7FNO+ 1 200.0506 0.76
200.0634 C13H9FO+ 1 200.0632 0.83
200.0746 C12H9FN2+ 1 200.0744 1.01
200.0871 C13H11FN+ 1 200.087 0.58
201.0574 C15H7N+ 2 201.0573 0.69
201.0714 C13H10FO+ 1 201.071 1.74
201.0821 C12H10FN2+ 1 201.0823 -0.76
202.0651 C15H8N+ 1 202.0651 -0.33
203.0605 C14H7N2+ 1 203.0604 0.37
203.0729 C15H9N+ 1 203.073 0
204.0557 C13H6N3+ 1 204.0556 0.18
204.0683 C14H8N2+ 2 204.0682 0.64
204.0808 C15H10N+ 1 204.0808 0.17
205.0761 C14H9N2+ 1 205.076 0.27
206.0839 C14H10N2+ 1 206.0838 0.1
208.0557 C14H7FN+ 1 208.0557 -0.07
208.0758 C14H10NO+ 1 208.0757 0.48
209.0635 C14H8FN+ 1 209.0635 -0.33
210.0714 C14H9FN+ 1 210.0714 0.03
211.0673 C13H8FN2+ 1 211.0666 3.16
211.0792 C14H10FN+ 1 211.0792 -0.09
212.0746 C13H9FN2+ 1 212.0744 1
212.087 C14H11FN+ 1 212.087 -0.21
213.0583 C13H8FNO+ 2 213.0584 -0.72
213.0822 C13H10FN2+ 1 213.0823 -0.01
213.0944 C14H12FN+ 1 213.0948 -1.97
214.0425 C13H7FO2+ 1 214.0425 -0.04
214.0661 C13H9FNO+ 2 214.0663 -0.6
216.0684 C15H8N2+ 2 216.0682 1.02
217.0761 C15H9N2+ 2 217.076 0.35
218.0839 C15H10N2+ 1 218.0838 0
219.0917 C15H11N2+ 1 219.0917 0.12
220.0554 C15H7FN+ 1 220.0557 -1.38
220.0758 C15H10NO+ 2 220.0757 0.63
220.0994 C15H12N2+ 1 220.0995 -0.27
221.0632 C15H8FN+ 1 221.0635 -1.67
221.1073 C15H13N2+ 1 221.1073 0.02
222.0713 C15H9FN+ 1 222.0714 -0.02
223.0667 C14H8FN2+ 1 223.0666 0.26
223.0787 C15H10FN+ 1 223.0792 -2.24
224.0744 C14H9FN2+ 1 224.0744 -0.08
225.0822 C14H10FN2+ 1 225.0823 -0.24
226.0665 C14H9FNO+ 1 226.0663 1.16
226.09 C14H11FN2+ 1 226.0901 -0.43
227.0978 C14H12FN2+ 1 227.0979 -0.5
228.0819 C14H11FNO+ 1 228.0819 -0.13
229.0532 C16H7NO+ 2 229.0522 4.12
233.0714 C15H9N2O+ 2 233.0709 2.11
234.0789 C15H10N2O+ 2 234.0788 0.79
235.0866 C15H11N2O+ 2 235.0866 0.17
236.0746 C15H9FN2+ 1 236.0744 0.77
237.0822 C15H10FN2+ 1 237.0823 -0.05
238.0661 C15H9FNO+ 1 238.0663 -0.58
238.09 C15H11FN2+ 1 238.0901 -0.2
239.0979 C15H12FN2+ 1 239.0979 -0.14
240.0822 C15H11FNO+ 1 240.0819 1.09
240.1056 C15H13FN2+ 1 240.1057 -0.37
243.0688 C14H10FNO2+ 1 243.069 -1.02
247.0868 C16H11N2O+ 2 247.0866 0.93
252.0696 C15H9FN2O+ 1 252.0693 1.14
253.0778 C15H10FN2O+ 1 253.0772 2.42
256.0643 C14H9FN2O2+ 1 256.0643 0.05
267.0926 C16H12FN2O+ 1 267.0928 -0.63
268.1006 C16H13FN2O+ 1 268.1006 -0.31
272.0957 C15H13FN2O2+ 1 272.0956 0.56
300.0901 C16H13FN2O3+ 1 300.0905 -1.24
PK$NUM_PEAK: 223
PK$PEAK: m/z int. rel.int.
50.0151 158639.8 1
51.0228 340713.5 4
52.0182 131256.4 1
53.0385 638732.8 7
54.0338 162422.2 2
58.0287 2873155.2 35
63.0229 531188.4 6
64.0307 92840.9 1
65.0385 1605250.4 19
66.0464 1136832.2 14
67.0416 176116 2
68.0494 149361.7 1
77.0385 751699.1 9
78.0337 457670.6 5
78.0464 2002024.4 24
79.0416 88625 1
80.0494 1494407.1 18
83.0291 463847.2 5
88.0307 86881.6 1
89.0385 10244552 126
90.0464 13312559 164
91.0416 936879.1 11
91.0542 8832201 109
92.0494 821859.9 10
92.062 326033.7 4
93.0574 698325.2 8
94.0413 99581.8 1
94.0651 198501.9 2
95.0491 916636.4 11
96.0443 882887.8 10
102.0338 412776.1 5
103.0416 542908.8 6
103.0541 84952.5 1
104.0494 10103490 125
105.0334 191113.9 2
105.0447 971284.8 12
105.0573 507844.8 6
106.0651 1994625.9 24
107.0291 569480.7 7
107.0728 1315044.4 16
108.0369 191242.8 2
109.0448 4583475.5 56
110.06 151708.4 1
113.0397 101088 1
114.034 87828.9 1
115.0416 696157.8 8
116.0495 7168542 88
117.0572 5773597.5 71
118.0651 31211364 386
119.0729 13077727 161
120.0442 165526.8 2
120.0681 193033.4 2
121.0447 93385.7 1
122.04 3349396 41
123.024 1954342.1 24
123.0352 409184.2 5
128.0493 187919.2 2
129.0446 2340932.8 28
130.04 930563.4 11
130.0649 117844.3 1
131.0605 673103.3 8
132.0443 1129047 13
133.0447 940385.7 11
133.0523 394126.7 4
134.04 2986234.2 36
134.06 2079411.5 25
135.0478 325479.1 4
136.0558 672471.6 8
139.0542 498696.1 6
140.0496 133999.1 1
140.062 178442.7 2
142.0526 602580.4 7
143.0604 7383848.5 91
144.0556 444896 5
144.0681 1288476.8 15
145.0522 428677.7 5
145.076 1325393.2 16
146.0527 577510.5 7
146.0598 783380.4 9
147.0551 145936.9 1
147.0679 1214748.4 15
148.0394 112165.3 1
148.0555 383280 4
150.0464 321208.4 3
150.0543 244744.8 3
151.0542 1959937 24
151.0627 945513.9 11
152.0621 1163522.6 14
153.0698 469981.2 5
154.0651 395908.8 4
155.0603 141474 1
157.0392 110097.4 1
157.0448 424007.8 5
158.0401 410541.1 5
158.0527 460878.6 5
159.0603 802022.4 9
161.0636 518442.2 6
161.0707 342309.1 4
163.0541 1771524 21
164.0497 462436.7 5
164.062 3053694.2 37
165.0699 24500272 303
166.0652 1823573.5 22
166.0774 1051776.4 13
167.0727 849609.2 10
168.0569 973725.1 12
169.0445 176691 2
169.0647 2400532.75 29
170.0526 38144432 472
171.048 414818.3 5
171.0604 5019278.5 62
172.0558 1123111 13
173.0512 455685.6 5
173.0638 306127.4 3
173.0707 137925.3 1
174.0588 4138757.5 51
174.0713 556354.6 6
175.0541 630505.1 7
176.0494 105961.8 1
176.0626 141603.7 1
177.0572 2428368.5 30
177.0693 834527.0625 10
178.0651 5611468.5 69
179.0602 2454407.8 30
179.0727 1622288.2 20
180.0807 3124215 38
181.0443 762380.1 9
181.0887 195196.4 2
182.0526 2604995.8 32
183.0605 80694800 999
184.056 1640248 20
184.0683 5038728.5 62
185.0635 5784112.5 71
185.0761 2813181 34
186.0473 929656.8 11
186.0589 492722.9 6
186.0712 1778463.2 22
187.0554 473275.2 5
190.0651 12741400 157
191.0729 7545212 93
192.0807 13690871 169
193.0649 581771.6 7
193.076 1285153.2 15
193.0886 2335650.2 28
194.0525 868838.8 10
194.0603 645101.6 7
194.0965 1486192.9 18
195.0477 364370.7 4
195.0606 3775266.5 46
196.0556 5383829 66
196.0682 2661610 32
196.0759 1098377.4 13
197.0635 17023110 210
198.0713 51622920 639
199.0553 1345261.1 16
199.0665 811905.1 10
199.0792 1036976.7 12
200.0508 90592.6 1
200.0634 131259.8 1
200.0746 391826.3 4
200.0871 970324.4 12
201.0574 1121827.8 13
201.0714 175123 2
201.0821 160265.6 1
202.0651 6031528.5 74
203.0605 1225846.8 15
203.0729 848534.8 10
204.0557 488849.7 6
204.0683 2023432.9 25
204.0808 5338319.5 66
205.0761 25274480 312
206.0839 4483822 55
208.0557 6779245.5 83
208.0758 599536.2 7
209.0635 5009601 62
210.0714 24299748 300
211.0673 1847250.6 22
211.0792 29858864 369
212.0746 5880958 72
212.087 26995324 334
213.0583 179244.7 2
213.0822 2014565.1 24
213.0944 403462.3 4
214.0425 346874.5 4
214.0661 787735.6 9
216.0684 109008.1 1
217.0761 618458.2 7
218.0839 4195264.5 51
219.0917 20103342 248
220.0554 353530.3 4
220.0758 3067278.2 37
220.0994 1614428.8 19
221.0632 1307786 16
221.1073 7268535 89
222.0713 45241908 560
223.0667 27061922 335
223.0787 2317755.8 28
224.0744 22044322 272
225.0822 8824632 109
226.0665 420996.9 5
226.09 164140.4 2
227.0978 3690932 45
228.0819 556970.5 6
229.0532 468115 5
233.0714 159965.5 1
234.0789 183453.3 2
235.0866 143767.5 1
236.0746 156141.3 1
237.0822 8858848 109
238.0661 2201958 27
238.09 5107816 63
239.0979 48968328 606
240.0822 382554.6 4
240.1056 850583.1 10
243.0688 356908.9 4
247.0868 119372.7 1
252.0696 647009.8 8
253.0778 119108.8 1
256.0643 1818291.8 22
267.0926 710894.9 8
268.1006 1134619.1 14
272.0957 186108.2 2
300.0901 507378 6
//
