ACCESSION: MSBNK-Eawag-EQ368105
RECORD_TITLE: Flunitrazepam; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-01p9-0590000000-1dc724d4ffca2a0dcc87
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.06
58.0287 C2H4NO+ 1 58.0287 -0.18
63.0229 C5H3+ 2 63.0229 -0.1
65.0386 C5H5+ 2 65.0386 0.05
66.0464 C5H6+ 2 66.0464 -0.63
67.0417 C4H5N+ 1 67.0417 0.29
68.0495 C4H6N+ 1 68.0495 0.21
77.0386 C6H5+ 2 77.0386 -0.35
78.0337 C5H4N+ 1 78.0338 -1.1
78.0464 CH5FN3+ 2 78.0462 2.67
80.0494 C5H6N+ 1 80.0495 -0.44
89.0385 C7H5+ 2 89.0386 -0.52
90.0464 C7H6+ 2 90.0464 0.32
91.0417 C6H5N+ 1 91.0417 0.21
91.0542 C7H7+ 2 91.0542 0.26
92.0495 C6H6N+ 1 92.0495 0.59
92.0621 C7H8+ 2 92.0621 0.09
93.0573 C6H7N+ 1 93.0573 -0.44
94.0652 C6H8N+ 1 94.0651 0.58
95.0492 C6H7O+ 2 95.0491 0.72
103.0417 C7H5N+ 1 103.0417 0.48
104.0494 C7H6N+ 1 104.0495 -0.44
105.0447 C6H5N2+ 1 105.0447 0.05
105.0574 C7H7N+ 1 105.0573 1.33
106.0651 C7H8N+ 1 106.0651 -0.05
107.0729 C7H9N+ 1 107.073 -0.1
109.0448 C7H6F+ 1 109.0448 0.32
115.0417 C8H5N+ 1 115.0417 0.17
116.0495 C8H6N+ 1 116.0495 0.04
117.0573 C8H7N+ 1 117.0573 -0.01
118.0651 C8H8N+ 1 118.0651 -0.13
119.073 C8H9N+ 1 119.073 0.41
120.0444 C7H6NO+ 1 120.0444 0.5
120.0681 C7H8N2+ 1 120.0682 -1.16
122.0401 C7H5FN+ 1 122.0401 0.13
123.024 C7H4FO+ 1 123.0241 -0.24
129.0446 C8H5N2+ 1 129.0447 -0.97
130.0401 C7H4N3+ 1 130.04 0.97
131.0603 C8H7N2+ 1 131.0604 -0.19
132.0444 C8H6NO+ 1 132.0444 0.07
133.0524 C8H7NO+ 1 133.0522 1.39
134.0401 C8H5FN+ 1 134.0401 0.2
134.0601 C8H8NO+ 1 134.06 0.45
136.0556 C8H7FN+ 1 136.0557 -0.47
143.0605 C9H7N2+ 1 143.0604 0.53
144.0682 C9H8N2+ 1 144.0682 0.28
145.0523 C9H7NO+ 1 145.0522 0.79
145.0762 C9H9N2+ 1 145.076 1.07
146.06 C9H8NO+ 1 146.06 -0.07
147.0554 C8H7N2O+ 1 147.0553 0.75
147.0679 C9H9NO+ 1 147.0679 0.1
148.0392 C8H6NO2+ 1 148.0393 -0.51
148.0557 C9H7FN+ 1 148.0557 -0.36
150.0188 C7H4NO3+ 1 150.0186 1.27
150.0551 C8H8NO2+ 1 150.055 0.97
151.0541 C12H7+ 2 151.0542 -0.57
151.0629 C8H9NO2+ 1 151.0628 0.6
152.0621 C12H8+ 2 152.0621 0.19
154.0654 C11H8N+ 1 154.0651 1.65
159.0605 C11H8F+ 1 159.0605 0.28
161.0636 C10H8FN+ 1 161.0635 0.69
162.0353 C9H5FNO+ 1 162.035 1.92
163.0539 C8H6FN3+ 2 163.054 -1.02
164.062 C13H8+ 2 164.0621 -0.31
165.07 C13H9+ 2 165.0699 0.87
166.0654 C12H8N+ 1 166.0651 1.65
166.0776 C13H10+ 2 166.0777 -0.43
167.073 C12H9N+ 1 167.073 0.18
168.0571 C12H8O+ 2 168.057 0.74
169.0648 C12H9O+ 2 169.0648 0.05
170.0527 C12H7F+ 1 170.0526 0.18
171.0607 C12H8F+ 1 171.0605 1.14
172.056 C11H7FN+ 1 172.0557 1.72
173.0637 C11H8FN+ 1 173.0635 1.16
173.0705 C10H9N2O+ 1 173.0709 -2.6
174.0588 C10H7FN2+ 1 174.0588 0.3
174.0715 C11H9FN+ 1 174.0714 1.01
176.0581 C9H8N2O2+ 1 176.058 0.29
177.0572 C13H7N+ 1 177.0573 -0.85
177.0699 C14H9+ 2 177.0699 0.19
178.0652 C13H8N+ 1 178.0651 0.42
179.0576 C9H9NO3+ 1 179.0577 -0.36
179.0729 C13H9N+ 1 179.073 -0.34
180.0808 C13H10N+ 1 180.0808 0.02
182.0526 C13H7F+ 1 182.0526 0.06
183.0605 C13H8F+ 1 183.0605 0.46
184.0564 C12H7FN+ 1 184.0557 3.62
184.0683 C13H9F+ 1 184.0683 0.27
185.0636 C12H8FN+ 1 185.0635 0.49
185.0761 C13H10F+ 1 185.0761 -0.13
186.0475 C12H7FO+ 1 186.0475 -0.29
186.059 C11H7FN2+ 1 186.0588 1.03
186.0713 C12H9FN+ 1 186.0714 -0.13
190.0652 C14H8N+ 1 190.0651 0.65
191.0729 C14H9N+ 1 191.073 -0.11
192.0808 C14H10N+ 1 192.0808 -0.03
193.0762 C13H9N2+ 1 193.076 0.65
193.0888 C14H11N+ 1 193.0886 0.88
194.0967 C14H12N+ 2 194.0964 1.21
195.0607 C14H8F+ 1 195.0605 1.26
196.0558 C13H7FN+ 1 196.0557 0.54
196.0682 C14H9F+ 1 196.0683 -0.41
196.0762 C13H10NO+ 2 196.0757 2.7
197.0636 C13H8FN+ 1 197.0635 0.31
198.0714 C13H9FN+ 1 198.0714 0.33
199.0555 C13H8FO+ 1 199.0554 0.66
199.0666 C12H8FN2+ 1 199.0666 -0.01
199.0793 C13H10FN+ 1 199.0792 0.36
200.0632 C13H9FO+ 1 200.0632 0.08
200.0744 C12H9FN2+ 1 200.0744 -0.34
200.0872 C13H11FN+ 1 200.087 0.73
201.0711 C13H10FO+ 1 201.071 0.55
201.0824 C12H10FN2+ 1 201.0823 0.98
202.0651 C15H8N+ 1 202.0651 -0.13
203.0723 C15H9N+ 1 203.073 -3.4
204.0809 C15H10N+ 1 204.0808 0.41
205.0762 C14H9N2+ 2 205.076 0.66
206.084 C14H10N2+ 2 206.0838 0.92
207.0923 C11H12FN2O+ 2 207.0928 -2.64
208.0558 C14H7FN+ 1 208.0557 0.56
208.0757 C14H10NO+ 1 208.0757 0.24
209.0635 C14H8FN+ 1 209.0635 0.05
209.1073 C14H13N2+ 1 209.1073 -0.26
210.0715 C14H9FN+ 1 210.0714 0.5
211.0793 C14H10FN+ 1 211.0792 0.48
212.0751 C13H9FN2+ 1 212.0744 3.31
212.087 C14H11FN+ 1 212.087 0.12
213.0824 C13H10FN2+ 1 213.0823 0.69
213.0948 C14H12FN+ 1 213.0948 -0.28
214.043 C13H7FO2+ 1 214.0425 2.62
214.0663 C13H9FNO+ 1 214.0663 0.1
217.0763 C15H9N2+ 2 217.076 1.45
218.084 C15H10N2+ 2 218.0838 0.83
219.0918 C15H11N2+ 2 219.0917 0.39
220.0761 C15H10NO+ 2 220.0757 2.04
220.0995 C15H12N2+ 1 220.0995 -0.09
221.1074 C15H13N2+ 1 221.1073 0.43
222.0714 C15H9FN+ 1 222.0714 0.34
223.0667 C14H8FN2+ 1 223.0666 0.39
223.0792 C15H10FN+ 1 223.0792 0.05
224.0745 C14H9FN2+ 1 224.0744 0.54
224.0864 C15H11FN+ 1 224.087 -2.65
225.0823 C14H10FN2+ 1 225.0823 0.16
226.0664 C14H9FNO+ 1 226.0663 0.49
226.0904 C14H11FN2+ 1 226.0901 1.6
227.0744 C14H10FNO+ 1 227.0741 1.17
227.0979 C14H12FN2+ 1 227.0979 0.07
228.0821 C14H11FNO+ 1 228.0819 0.66
235.0868 C15H11N2O+ 2 235.0866 0.81
237.0823 C15H10FN2+ 1 237.0823 0.32
238.0662 C15H9FNO+ 1 238.0663 -0.12
238.0901 C15H11FN2+ 1 238.0901 0.18
239.0979 C15H12FN2+ 1 239.0979 0.15
240.0824 C15H11FNO+ 1 240.0819 2.17
240.1057 C15H13FN2+ 1 240.1057 -0.03
241.0771 C14H10FN2O+ 1 241.0772 -0.28
243.069 C14H10FNO2+ 1 243.069 -0.07
243.093 C14H12FN2O+ 1 243.0928 0.83
245.0847 C14H12FNO2+ 1 245.0847 0.21
247.0868 C16H11N2O+ 2 247.0866 0.93
249.1028 C16H13N2O+ 1 249.1022 2.21
252.0691 C15H9FN2O+ 1 252.0693 -0.8
253.0773 C15H10FN2O+ 1 253.0772 0.6
255.0931 C15H12FN2O+ 1 255.0928 1.19
256.0643 C14H9FN2O2+ 1 256.0643 0.17
267.0928 C16H12FN2O+ 1 267.0928 0.05
268.1006 C16H13FN2O+ 1 268.1006 0.03
270.067 C14H9FN3O2+ 1 270.0673 -1.15
270.0803 C15H11FN2O2+ 1 270.0799 1.34
271.0878 C15H12FN2O2+ 1 271.0877 0.29
272.0955 C15H13FN2O2+ 1 272.0956 -0.21
283.0875 C16H12FN2O2+ 1 283.0877 -0.82
300.0905 C16H13FN2O3+ 1 300.0905 0.19
PK$NUM_PEAK: 173
PK$PEAK: m/z int. rel.int.
53.0386 384313.9 2
58.0287 2526201.5 16
63.0229 155213.2 1
65.0386 992204.9 6
66.0464 657265.6 4
67.0417 155143.1 1
68.0495 174809.6 1
77.0386 406560.2 2
78.0337 323277 2
78.0464 1151601.9 7
80.0494 1220332.5 8
89.0385 2659344.2 17
90.0464 7316471.5 48
91.0417 400432.2 2
91.0542 2921091.8 19
92.0495 810743.4 5
92.0621 396194.1 2
93.0573 646804.4 4
94.0652 605720.9 3
95.0492 467969 3
103.0417 468591.7 3
104.0494 5935422.5 38
105.0447 490027.5 3
105.0574 570328.5 3
106.0651 1477276.2 9
107.0729 3032544.2 19
109.0448 4058066.2 26
115.0417 429636.5 2
116.0495 1783395.2 11
117.0573 4124986 27
118.0651 22985178 150
119.073 27090800 177
120.0444 516491.9 3
120.0681 589287.5 3
122.0401 1563072 10
123.024 3550532.2 23
129.0446 754316.3 4
130.0401 157595 1
131.0603 1356687.4 8
132.0444 1788599.6 11
133.0524 357037.5 2
134.0401 1884397.4 12
134.0601 854124.7 5
136.0556 621373.9 4
143.0605 6207642 40
144.0682 2235924.2 14
145.0523 1108402.5 7
145.0762 2014995.4 13
146.06 1026543 6
147.0554 298458.1 1
147.0679 4834114 31
148.0392 466418.2 3
148.0557 196142.7 1
150.0188 199668 1
150.0551 540237.1 3
151.0541 168274.2 1
151.0629 2314845 15
152.0621 333894.7 2
154.0654 191647.5 1
159.0605 356445.8 2
161.0636 182472.5 1
162.0353 192573.5 1
163.0539 155233.7 1
164.062 1891831.5 12
165.07 9026484 59
166.0654 1053292.4 6
166.0776 1368239.8 8
167.073 499771.8 3
168.0571 774165.2 5
169.0648 165940.2 1
170.0527 21698946 142
171.0607 1883260.9 12
172.056 645368.8 4
173.0637 179974.7 1
173.0705 238549.1 1
174.0588 2632183.8 17
174.0715 480879.5 3
176.0581 361199.1 2
177.0572 453934.3 2
177.0699 173073.1 1
178.0652 1628844.2 10
179.0576 1777705.2 11
179.0729 1112090.6 7
180.0808 2030067.5 13
182.0526 2126278.8 13
183.0605 44577416 292
184.0564 738633.1 4
184.0683 5600215.5 36
185.0636 2710444 17
185.0761 2409641.5 15
186.0475 686673.6 4
186.059 287552.9 1
186.0713 1708658 11
190.0652 6083015.5 39
191.0729 3586124.5 23
192.0808 8535220 56
193.0762 569590.2 3
193.0888 2440202.5 16
194.0967 1543800.8 10
195.0607 1109722.9 7
196.0558 2038669.4 13
196.0682 892779 5
196.0762 372931.7 2
197.0636 24136716 158
198.0714 42381308 278
199.0555 1888013.9 12
199.0666 568565.8 3
199.0793 1877734 12
200.0632 412516.2 2
200.0744 177040.7 1
200.0872 1658217.9 10
201.0711 427782.5 2
201.0824 675698.7 4
202.0651 1522525.1 9
203.0723 385564.9 2
204.0809 3996051.8 26
205.0762 22999564 150
206.084 2618096.2 17
207.0923 884889.8 5
208.0558 3774175.5 24
208.0757 526516.6 3
209.0635 2315372.2 15
209.1073 404436.7 2
210.0715 29648074 194
211.0793 44894268 294
212.0751 3324342.2 21
212.087 38866200 255
213.0824 4183570.5 27
213.0948 2065347.6 13
214.043 299286.7 1
214.0663 1505190.1 9
217.0763 188475.6 1
218.084 1263726 8
219.0918 23231260 152
220.0761 1285132.9 8
220.0995 3730209 24
221.1074 18513674 121
222.0714 35548680 233
223.0667 8760282 57
223.0792 3152771.5 20
224.0745 18883842 123
224.0864 1507834 9
225.0823 20160178 132
226.0664 712612.9 4
226.0904 666726.3 4
227.0744 552344.2 3
227.0979 10185717 66
228.0821 1763090.5 11
235.0868 379732 2
237.0823 6960832 45
238.0662 1707923.2 11
238.0901 5917199 38
239.0979 152175152 999
240.0824 950151.9 6
240.1057 9629814 63
241.0771 674314.6 4
243.069 1732830.9 11
243.093 194982.2 1
245.0847 409401.3 2
247.0868 370111.8 2
249.1028 623315.9 4
252.0691 774136.2 5
253.0773 751898.9 4
255.0931 1071840.4 7
256.0643 1715419 11
267.0928 4369366.5 28
268.1006 23713532 155
270.067 1150705 7
270.0803 918596.8 6
271.0878 492219.6 3
272.0955 3184968 20
283.0875 162776.3 1
300.0905 9381154 61
//
