ACCESSION: MSBNK-Eawag-EQ368104
RECORD_TITLE: Flunitrazepam; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-014r-0291000000-05daa60855227774f98a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -1.82
58.0287 C2H4NO+ 1 58.0287 -0.35
65.0386 C5H5+ 2 65.0386 -0.25
80.0493 C5H6N+ 1 80.0495 -1.69
89.0386 C7H5+ 2 89.0386 -0.07
90.0465 C7H6+ 2 90.0464 0.76
91.0542 C7H7+ 2 91.0542 -0.51
92.0496 C6H6N+ 1 92.0495 0.92
93.0573 C6H7N+ 1 93.0573 0.32
94.0651 C6H8N+ 1 94.0651 -0.06
104.0494 C7H6N+ 1 104.0495 -0.34
105.0572 C7H7N+ 1 105.0573 -0.48
106.0651 C7H8N+ 1 106.0651 -0.15
107.0729 C7H9N+ 1 107.073 -0.29
109.0448 C7H6F+ 1 109.0448 0.05
117.0572 C8H7N+ 1 117.0573 -0.43
118.0651 C8H8N+ 1 118.0651 -0.47
119.073 C8H9N+ 1 119.073 0.16
120.0444 C7H6NO+ 1 120.0444 0.16
120.0682 C7H8N2+ 1 120.0682 -0.08
122.0399 C7H5FN+ 1 122.0401 -1.26
123.024 C7H4FO+ 1 123.0241 -0.56
131.0604 C8H7N2+ 1 131.0604 0.5
132.0444 C8H6NO+ 1 132.0444 0.38
133.0519 C8H7NO+ 1 133.0522 -2.14
134.04 C8H5FN+ 1 134.0401 -0.55
134.0599 C8H8NO+ 1 134.06 -1.42
135.0679 C8H9NO+ 1 135.0679 -0.04
143.0604 C9H7N2+ 1 143.0604 0.32
144.0683 C9H8N2+ 1 144.0682 0.7
145.0522 C9H7NO+ 1 145.0522 -0.31
145.076 C9H9N2+ 1 145.076 -0.1
146.0601 C9H8NO+ 1 146.06 0.27
147.0678 C9H9NO+ 1 147.0679 -0.1
148.0395 C8H6NO2+ 1 148.0393 1.25
150.0185 C7H4NO3+ 1 150.0186 -0.26
151.0628 C8H9NO2+ 1 151.0628 0.2
162.0351 C9H5FNO+ 1 162.035 0.75
164.0619 C8H7FN3+ 2 164.0619 0.35
165.0652 C8H9N2O2+ 1 165.0659 -4.02
166.0777 C13H10+ 2 166.0777 -0.25
170.0526 C12H7F+ 1 170.0526 -0.23
172.0629 C10H8N2O+ 1 172.0631 -1.07
173.0712 C10H9N2O+ 2 173.0709 1.62
174.0591 C10H7FN2+ 1 174.0588 1.79
176.058 C9H8N2O2+ 1 176.058 -0.22
179.0576 C9H9NO3+ 1 179.0577 -0.58
179.0727 C13H9N+ 1 179.073 -1.34
180.0809 C13H10N+ 1 180.0808 0.52
182.0525 C13H7F+ 1 182.0526 -0.49
182.0964 C13H12N+ 1 182.0964 -0.14
183.0605 C13H8F+ 1 183.0605 0.14
184.0682 C13H9F+ 1 184.0683 -0.33
185.0636 C12H8FN+ 1 185.0635 0.55
185.076 C13H10F+ 1 185.0761 -0.46
186.0711 C12H9FN+ 1 186.0714 -1.63
190.062 C9H8N3O2+ 3 190.0611 4.61
191.0452 C9H7N2O3+ 1 191.0451 0.27
191.0727 C14H9N+ 1 191.073 -1.16
192.0808 C14H10N+ 1 192.0808 0.28
193.0607 C9H9N2O3+ 1 193.0608 -0.61
193.0754 C13H9N2+ 1 193.076 -3.44
193.0887 C14H11N+ 1 193.0886 0.25
194.0965 C14H12N+ 1 194.0964 0.43
196.0559 C13H7FN+ 1 196.0557 0.85
197.0636 C13H8FN+ 1 197.0635 0.31
198.0714 C13H9FN+ 1 198.0714 0.13
199.0553 C13H8FO+ 1 199.0554 -0.35
199.0792 C13H10FN+ 1 199.0792 -0.1
200.0632 C13H9FO+ 1 200.0632 0.13
200.087 C13H11FN+ 1 200.087 0.18
201.0535 C10H7N3O2+ 2 201.0533 1.25
204.0811 C15H10N+ 2 204.0808 1.44
205.0762 C14H9N2+ 2 205.076 0.61
206.0837 C14H10N2+ 1 206.0838 -0.73
208.0556 C14H7FN+ 1 208.0557 -0.5
208.0995 C14H12N2+ 1 208.0995 0.24
209.0639 C14H8FN+ 1 209.0635 1.54
209.1073 C14H13N2+ 1 209.1073 0.02
210.0714 C14H9FN+ 1 210.0714 0.17
211.0793 C14H10FN+ 1 211.0792 0.38
212.0871 C14H11FN+ 1 212.087 0.22
213.0588 C13H8FNO+ 1 213.0584 1.44
213.0823 C13H10FN2+ 1 213.0823 0.31
213.0947 C14H12FN+ 1 213.0948 -0.42
214.0663 C13H9FNO+ 1 214.0663 0.24
218.0842 C15H10N2+ 2 218.0838 1.61
219.0917 C15H11N2+ 2 219.0917 0.3
220.0995 C15H12N2+ 1 220.0995 0.14
221.1074 C15H13N2+ 1 221.1073 0.25
222.0714 C15H9FN+ 1 222.0714 0.07
223.0666 C14H8FN2+ 1 223.0666 -0.01
223.0793 C15H10FN+ 1 223.0792 0.36
224.0745 C14H9FN2+ 1 224.0744 0.19
224.0869 C15H11FN+ 1 224.087 -0.29
225.0823 C14H10FN2+ 1 225.0823 0.16
226.0663 C14H9FNO+ 1 226.0663 0.23
226.0898 C14H11FN2+ 1 226.0901 -1.27
227.0744 C14H10FNO+ 1 227.0741 1.26
227.0979 C14H12FN2+ 1 227.0979 0.21
228.082 C14H11FNO+ 1 228.0819 0.14
228.1056 C14H13FN2+ 1 228.1057 -0.43
235.0871 C15H11N2O+ 2 235.0866 2.26
237.0824 C15H10FN2+ 1 237.0823 0.66
237.1024 C15H13N2O+ 1 237.1022 0.55
238.0666 C15H9FNO+ 1 238.0663 1.35
238.0902 C15H11FN2+ 1 238.0901 0.39
239.0979 C15H12FN2+ 1 239.0979 0.07
240.0693 C14H9FN2O+ 1 240.0693 -0.01
240.1057 C15H13FN2+ 1 240.1057 0.05
241.0771 C14H10FN2O+ 1 241.0772 -0.16
241.0898 C15H12FNO+ 1 241.0897 0.28
243.0692 C14H10FNO2+ 1 243.069 0.79
243.0923 C14H12FN2O+ 1 243.0928 -2.05
245.0727 C13H10FN2O2+ 1 245.0721 2.52
245.0848 C14H12FNO2+ 1 245.0847 0.54
246.0564 C13H9FNO3+ 1 246.0561 1.03
247.0865 C16H11N2O+ 2 247.0866 -0.36
249.1026 C16H13N2O+ 1 249.1022 1.41
253.0771 C15H10FN2O+ 1 253.0772 -0.23
255.0928 C15H12FN2O+ 1 255.0928 -0.07
256.0638 C14H9FN2O2+ 1 256.0643 -1.98
256.1008 C15H13FN2O+ 1 256.1006 0.5
257.0721 C14H10FN2O2+ 1 257.0721 0.11
267.0929 C16H12FN2O+ 1 267.0928 0.16
268.1006 C16H13FN2O+ 1 268.1006 -0.08
270.0673 C14H9FN3O2+ 1 270.0673 -0.23
270.0802 C15H11FN2O2+ 1 270.0799 1.12
271.0873 C15H12FN2O2+ 1 271.0877 -1.52
272.0955 C15H13FN2O2+ 1 272.0956 -0.1
283.0876 C16H12FN2O2+ 1 283.0877 -0.4
284.0958 C16H13FN2O2+ 1 284.0956 0.96
286.0987 C15H13FN3O2+ 1 286.0986 0.07
300.0905 C16H13FN2O3+ 1 300.0905 0.19
314.0936 C16H13FN3O3+ 1 314.0935 0.11
PK$NUM_PEAK: 135
PK$PEAK: m/z int. rel.int.
53.0385 353068.4 1
58.0287 2792785 15
65.0386 658922.6 3
80.0493 1245393.9 6
89.0386 197075.3 1
90.0465 1478301.5 7
91.0542 492732.3 2
92.0496 847091.6 4
93.0573 438372.5 2
94.0651 1843415.5 9
104.0494 1492832.1 8
105.0572 342283.4 1
106.0651 554345.7 2
107.0729 3802069.2 20
109.0448 4104045 22
117.0572 2766784.8 14
118.0651 6984889.5 37
119.073 23419868 126
120.0444 441039.2 2
120.0682 814993.9 4
122.0399 868780.7 4
123.024 4874717 26
131.0604 1157789.1 6
132.0444 820019.6 4
133.0519 675997.2 3
134.04 1083790.9 5
134.0599 276280.2 1
135.0679 320048.3 1
143.0604 3257895 17
144.0683 2161949.8 11
145.0522 1506548.5 8
145.076 1934090.1 10
146.0601 492020 2
147.0678 9282966 50
148.0395 684888.8 3
150.0185 401211.1 2
151.0628 2023816.4 10
162.0351 405256.3 2
164.0619 750866.1 4
165.0652 3509387 18
166.0777 360916.5 1
170.0526 4448673.5 24
172.0629 800674.9 4
173.0712 399485 2
174.0591 468144.5 2
176.058 308428.2 1
179.0576 3257102.2 17
179.0727 682523.8 3
180.0809 636600.2 3
182.0525 1035865.1 5
182.0964 471248 2
183.0605 14038976 75
184.0682 2585152.8 13
185.0636 974596.5 5
185.076 717101.1 3
186.0711 709140.4 3
190.062 972420.2 5
191.0452 1014772.4 5
191.0727 1213564.5 6
192.0808 2108069.5 11
193.0607 1188123.8 6
193.0754 246036 1
193.0887 2017168.6 10
194.0965 410034 2
196.0559 337356.6 1
197.0636 22774342 122
198.0714 13332562 71
199.0553 1434523.2 7
199.0792 3685567.5 19
200.0632 366414.7 1
200.087 1222256.6 6
201.0535 419422.1 2
204.0811 720136.5 3
205.0762 13089082 70
206.0837 632318.8 3
208.0556 894711.9 4
208.0995 196423 1
209.0639 1083201.5 5
209.1073 838498.2 4
210.0714 18165078 98
211.0793 46192864 249
212.0871 23887306 128
213.0588 284077.8 1
213.0823 4937226.5 26
213.0947 2924998 15
214.0663 2250989 12
218.0842 202801.3 1
219.0917 12190314 65
220.0995 4578312 24
221.1074 18068918 97
222.0714 8770740 47
223.0666 1671277.5 9
223.0793 1218917 6
224.0745 4731208 25
224.0869 1494703.8 8
225.0823 16306684 88
226.0663 777444.8 4
226.0898 912923.4 4
227.0744 1277806.1 6
227.0979 12374092 66
228.082 4722045 25
228.1056 1636959.4 8
235.0871 623783.1 3
237.0824 1502684.6 8
237.1024 339221.8 1
238.0666 1177719.9 6
238.0902 4093489.5 22
239.0979 161992048 874
240.0693 2397084.2 12
240.1057 35525944 191
241.0771 1009658.3 5
241.0898 388817.2 2
243.0692 2541622.5 13
243.0923 1603178.8 8
245.0727 226069 1
245.0848 719179.7 3
246.0564 193716.8 1
247.0865 402515.2 2
249.1026 889193.8 4
253.0771 752734.2 4
255.0928 2408389.5 12
256.0638 764386.2 4
256.1008 1105372.8 5
257.0721 3145773 16
267.0929 11593652 62
268.1006 185117328 999
270.0673 3382835 18
270.0802 1236727.5 6
271.0873 1572590 8
272.0955 7972026 43
283.0876 2594028.2 13
284.0958 193305 1
286.0987 4207901 22
300.0905 71131760 383
314.0936 11103459 59
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