ACCESSION: MSBNK-Eawag-EQ366606
RECORD_TITLE: Difloxacin; 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 3666
CH$NAME: Difloxacin
CH$NAME: 6-fluoro-1-(4-fluorophenyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CH$NAME: 6-fluoro-1-(4-fluorophenyl)-7-(4-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H19F2N3O3
CH$EXACT_MASS: 399.1394479
CH$SMILES: CN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)F
CH$IUPAC: InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29)
CH$LINK: CAS
98106-17-3
CH$LINK: CHEBI
4537
CH$LINK: CHEMSPIDER
50725
CH$LINK: COMPTOX
DTXSID5048348
CH$LINK: INCHIKEY
NOCJXYPHIIZEHN-UHFFFAOYSA-N
CH$LINK: KEGG
C11234
CH$LINK: PUBCHEM
CID:56206
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 400.1461
MS$FOCUSED_ION: PRECURSOR_M/Z 400.1467
MS$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: splash10-0a4i-2590000000-91ae82904bc16c72ce22
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.97
51.0229 C4H3+ 1 51.0229 0.26
53.0023 C3HO+ 1 53.0022 1.68
53.0386 C4H5+ 1 53.0386 1.2
54.0339 C3H4N+ 1 54.0338 1.01
55.0417 C3H5N+ 1 55.0417 0.35
55.0543 C4H7+ 1 55.0542 0.97
56.0495 C3H6N+ 1 56.0495 1.15
57.0574 C3H7N+ 1 57.0573 1.04
58.0652 C3H8N+ 1 58.0651 1.11
63.0229 C5H3+ 2 63.0229 -0.42
65.0386 C5H5+ 2 65.0386 0.67
67.0417 C4H5N+ 1 67.0417 0.89
68.0131 C3H2NO+ 1 68.0131 0.73
68.0495 C4H6N+ 1 68.0495 0.36
70.0652 C4H8N+ 1 70.0651 0.78
71.0292 C4H4F+ 1 71.0292 0.36
71.073 C4H9N+ 1 71.073 0.69
72.0808 C4H10N+ 1 72.0808 0.48
74.0152 C6H2+ 2 74.0151 0.79
75.0229 C6H3+ 2 75.0229 0.05
77.0386 C6H5+ 2 77.0386 0.17
78.0465 C6H6+ 2 78.0464 0.88
79.0543 C6H7+ 2 79.0542 0.93
80.0495 C5H6N+ 1 80.0495 0.3
81.0575 C5H7N+ 1 81.0573 1.97
82.0652 C5H8N+ 1 82.0651 0.66
83.0292 C5H4F+ 2 83.0292 0.42
83.0604 C4H7N2+ 1 83.0604 0.55
83.073 C5H9N+ 1 83.073 0.95
84.0371 C5H5F+ 2 84.037 1.43
84.0809 C5H10N+ 1 84.0808 1.36
85.0761 C4H9N2+ 1 85.076 1.12
87.023 C7H3+ 2 87.0229 0.5
89.0386 C7H5+ 2 89.0386 0.71
90.0339 C6H4N+ 1 90.0338 0.83
90.0466 C7H6+ 2 90.0464 1.87
91.0543 C7H7+ 2 91.0542 0.7
92.0495 C6H6N+ 1 92.0495 0.26
95.0293 C6H4F+ 2 95.0292 1.74
95.0492 C6H7O+ 2 95.0491 0.51
95.0605 C5H7N2+ 1 95.0604 1.32
96.0371 C6H5F+ 2 96.037 1.04
96.0444 C5H6NO+ 1 96.0444 -0.11
96.0683 C5H8N2+ 1 96.0682 0.84
97.045 C6H6F+ 2 97.0448 1.7
97.0761 C5H9N2+ 1 97.076 0.98
98.04 C5H5FN+ 1 98.0401 -0.14
98.084 C5H10N2+ 1 98.0838 1.63
99.0917 C5H11N2+ 1 99.0917 0.36
101.0387 C8H5+ 2 101.0386 1.72
102.0464 C8H6+ 2 102.0464 0.47
103.0543 C8H7+ 2 103.0542 0.71
104.0496 C7H6N+ 1 104.0495 1.29
105.0449 C6H5N2+ 1 105.0447 1.77
107.0292 C7H4F+ 2 107.0292 0.7
108.0245 C6H3FN+ 1 108.0244 0.61
108.0371 C7H5F+ 2 108.037 1.02
109.0449 C7H6F+ 2 109.0448 0.96
110.0402 C6H5FN+ 1 110.0401 1.15
113.0399 CH5F2N3O+ 2 113.0395 3.19
114.0341 C8H4N+ 1 114.0338 2.67
115.0419 C8H5N+ 1 115.0417 1.82
115.0544 C9H7+ 2 115.0542 1.33
116.0496 C8H6N+ 1 116.0495 0.73
117.0574 C8H7N+ 1 117.0573 0.51
117.07 C9H9+ 2 117.0699 1.48
118.0289 C7H4NO+ 1 118.0287 1.35
118.0652 C8H8N+ 1 118.0651 0.38
119.0492 C8H7O+ 2 119.0491 0.41
120.0372 C8H5F+ 2 120.037 1.67
121.045 C8H6F+ 2 121.0448 1.2
122.0402 C7H5FN+ 1 122.0401 1.03
123.0242 C7H4FO+ 2 123.0241 1.39
123.0354 C6H4FN2+ 1 123.0353 0.87
123.0607 C8H8F+ 2 123.0605 2.24
124.056 C7H7FN+ 1 124.0557 2.31
127.0418 C9H5N+ 1 127.0417 1.25
127.0545 C10H7+ 2 127.0542 1.84
128.0496 C9H6N+ 1 128.0495 0.97
129.0448 C8H5N2+ 1 129.0447 0.82
129.0574 C9H7N+ 1 129.0573 0.38
130.0653 C9H8N+ 1 130.0651 1.42
131.0605 C8H7N2+ 1 131.0604 1.19
132.0246 C8H3FN+ 1 132.0244 1.79
132.0444 C8H6NO+ 1 132.0444 0.23
133.0326 C8H4FN+ 1 133.0322 2.57
133.045 C9H6F+ 2 133.0448 1.17
134.0402 C8H5FN+ 1 134.0401 0.87
134.0601 C8H8NO+ 1 134.06 0.45
135.048 C8H6FN+ 1 135.0479 1.12
136.0559 C8H7FN+ 1 136.0557 1.44
137.0514 C7H6FN2+ 2 137.051 3.41
138.0352 C7H5FNO+ 1 138.035 1.46
140.0271 C7H5FO2+ 2 140.0268 2.22
140.0497 C10H6N+ 1 140.0495 1.32
141.0451 C9H5N2+ 1 141.0447 2.95
141.0574 C10H7N+ 1 141.0573 0.35
142.0528 C9H6N2+ 1 142.0525 1.62
142.0653 C10H8N+ 1 142.0651 0.95
143.0606 C9H7N2+ 1 143.0604 1.51
143.0732 C10H9N+ 1 143.073 1.46
144.0446 C9H6NO+ 1 144.0444 1.46
144.0558 C8H6N3+ 1 144.0556 1.02
144.0809 C10H10N+ 1 144.0808 0.86
146.0402 C9H5FN+ 1 146.0401 0.8
146.0602 C9H8NO+ 1 146.06 1.09
147.0243 C9H4FO+ 2 147.0241 1.3
147.0357 C8H4FN2+ 1 147.0353 2.77
147.0482 C9H6FN+ 1 147.0479 2.18
148.0558 C9H7FN+ 1 148.0557 0.85
149.0394 C4H5F2N3O+ 2 149.0395 -0.6
149.0514 C8H6FN2+ 2 149.051 2.87
149.0638 C9H8FN+ 1 149.0635 2.02
150.0353 C8H5FNO+ 1 150.035 2.28
150.0588 C8H7FN2+ 1 150.0588 0.35
150.0716 C9H9FN+ 1 150.0714 1.91
151.043 C8H6FNO+ 1 151.0428 1.63
151.0544 C12H7+ 3 151.0542 1.28
152.0508 C8H7FNO+ 1 152.0506 1.26
153.0451 C10H5N2+ 1 153.0447 2.45
154.0403 C9H4N3+ 1 154.04 2.31
154.0654 C11H8N+ 1 154.0651 1.78
155.0605 C10H7N2+ 1 155.0604 1
156.0447 C10H6NO+ 1 156.0444 1.86
156.0682 C10H8N2+ 1 156.0682 0.07
156.0809 C11H10N+ 1 156.0808 0.92
157.0447 C11H6F+ 2 157.0448 -0.54
157.0761 C10H9N2+ 1 157.076 0.61
157.089 C11H11N+ 2 157.0886 2.8
158.0403 C10H5FN+ 1 158.0401 1.62
159.0354 C9H4FN2+ 1 159.0353 0.8
159.0483 C10H6FN+ 2 159.0479 2.71
159.0922 C10H11N2+ 2 159.0917 3.05
160.0434 C9H5FN2+ 1 160.0431 1.45
160.0559 C10H7FN+ 1 160.0557 1.1
161.0514 C9H6FN2+ 2 161.051 3.09
161.0635 C10H8FN+ 1 161.0635 -0.06
162.0354 C9H5FNO+ 2 162.035 2.48
162.0464 C13H6+ 2 162.0464 0.18
162.0714 C10H9FN+ 1 162.0714 0.35
163.043 C9H6FNO+ 1 163.0428 1.45
163.0545 C13H7+ 3 163.0542 1.43
164.0507 C9H7FNO+ 1 164.0506 0.44
165.045 C11H5N2+ 1 165.0447 1.79
165.0827 C9H10FN2+ 2 165.0823 2.71
166.053 C11H6N2+ 2 166.0525 2.77
166.0662 C9H9FNO+ 1 166.0663 -0.17
167.0606 C11H7N2+ 1 167.0604 1.05
167.0727 C12H9N+ 1 167.073 -1.44
167.0979 C9H12FN2+ 1 167.0979 -0.02
168.0685 C11H8N2+ 1 168.0682 1.73
168.0806 C12H10N+ 1 168.0808 -1.28
169.0452 C12H6F+ 3 169.0448 2.16
169.0762 C11H9N2+ 1 169.076 1.21
170.0528 C12H7F+ 2 170.0526 1.24
170.084 C11H10N2+ 1 170.0838 1.12
171.0611 C9H9F2O+ 3 171.0616 -3.03
171.0922 C11H11N2+ 2 171.0917 2.95
172.0558 C11H7FN+ 1 172.0557 0.5
172.0992 C11H12N2+ 1 172.0995 -1.97
173.0512 C10H6FN2+ 1 173.051 1.54
174.0353 C10H5FNO+ 2 174.035 2.02
174.0591 C10H7FN2+ 2 174.0588 1.91
175.0667 C10H8FN2+ 1 175.0666 0.78
176.0506 C10H7FNO+ 1 176.0506 0.01
176.0624 C14H8+ 4 176.0621 1.86
176.0748 C10H9FN2+ 2 176.0744 2.23
176.0873 C11H11FN+ 2 176.087 1.96
177.046 C9H6FN2O+ 1 177.0459 0.97
177.0578 C13H7N+ 2 177.0573 2.88
177.0702 C14H9+ 4 177.0699 1.83
177.0822 C10H10FN2+ 1 177.0823 -0.24
178.0659 C10H9FNO+ 2 178.0663 -2.35
179.0609 C12H7N2+ 2 179.0604 2.77
180.0457 C9H7FNO2+ 1 180.0455 0.7
180.0684 C12H8N2+ 1 180.0682 1.17
181.0451 C13H6F+ 3 181.0448 1.85
181.0763 C12H9N2+ 2 181.076 1.52
182.0402 C12H5FN+ 1 182.0401 1.08
182.053 C13H7F+ 3 182.0526 1.81
182.0715 C11H8N3+ 2 182.0713 1.3
183.0608 C13H8F+ 3 183.0605 1.99
183.092 C12H11N2+ 2 183.0917 1.99
184.0559 C12H7FN+ 1 184.0557 1.17
184.0635 C11H8N2O+ 2 184.0631 2.04
185.0511 C11H6FN2+ 1 185.051 0.8
185.0636 C12H8FN+ 1 185.0635 0.65
185.1076 C12H13N2+ 2 185.1073 1.27
186.048 C12H7FO+ 3 186.0475 2.5
186.059 C11H7FN2+ 1 186.0588 0.93
186.0718 C12H9FN+ 2 186.0714 2.13
187.0557 C12H8FO+ 3 187.0554 2.03
187.067 C11H8FN2+ 2 187.0666 2.18
188.0429 C12H6F2+ 1 188.0432 -1.8
188.0502 C11H7FNO+ 2 188.0506 -2.49
189.0461 C10H6FN2O+ 2 189.0459 1.39
189.0578 C14H7N+ 2 189.0573 2.48
189.0824 C11H10FN2+ 1 189.0823 0.94
190.0653 C14H8N+ 1 190.0651 0.97
191.073 C14H9N+ 1 191.073 0.21
191.0979 C11H12FN2+ 1 191.0979 -0.23
194.0526 C14H7F+ 2 194.0526 0
194.0611 C10H9FNO2+ 1 194.0612 -0.53
194.0841 C10H11FN2O+ 2 194.085 -4.5
195.048 C13H6FN+ 1 195.0479 0.83
195.0917 C13H11N2+ 1 195.0917 0.03
196.0558 C13H7FN+ 1 196.0557 0.54
196.0685 C14H9F+ 3 196.0683 0.92
196.0995 C13H12N2+ 1 196.0995 0.2
197.0514 C12H6FN2+ 2 197.051 2.52
197.0636 C13H8FN+ 1 197.0635 0.16
197.0764 C14H10F+ 3 197.0761 1.45
198.0717 C13H9FN+ 2 198.0714 1.6
199.0361 C13H5F2+ 1 199.0354 3.4
200.0431 C13H6F2+ 1 200.0432 -0.44
201.0512 C13H7F2+ 1 201.051 0.88
202.0465 C12H6F2N+ 1 202.0463 1.08
202.0666 C12H9FNO+ 2 202.0663 1.49
203.0543 C12H7F2N+ 1 203.0541 0.75
203.0619 C11H8FN2O+ 2 203.0615 2.03
203.0722 C15H9N+ 1 203.073 -3.75
204.0386 C12H6F2O+ 1 204.0381 2.24
204.0811 C15H10N+ 2 204.0808 1.54
205.0767 C11H10FN2O+ 2 205.0772 -2.52
205.1139 C12H14FN2+ 2 205.1136 1.55
206.0405 C14H5FN+ 2 206.0401 2.17
207.0483 C14H6FN+ 2 207.0479 2.03
207.061 C15H8F+ 3 207.0605 2.63
208.056 C14H7FN+ 2 208.0557 1.42
209.0638 C14H8FN+ 2 209.0635 1.3
210.0603 C10H8F2N2O+ 1 210.0599 2
210.0717 C14H9FN+ 2 210.0714 1.6
211.0793 C14H10FN+ 2 211.0792 0.53
212.051 C13H7FNO+ 2 212.0506 1.75
214.0466 C13H6F2N+ 1 214.0463 1.53
214.0591 C14H8F2+ 1 214.0589 1.13
214.0675 C10H10F2NO2+ 1 214.0674 0.32
215.0535 C13H7F2N+ 1 215.0541 -2.92
215.0666 C14H9F2+ 1 215.0667 -0.2
216.0619 C13H8F2N+ 1 216.0619 -0.29
216.0802 C16H10N+ 1 216.0808 -2.8
217.0779 C12H10FN2O+ 2 217.0772 3.51
219.0483 C15H6FN+ 2 219.0479 2.01
219.0575 C8H9F2N2O3+ 2 219.0576 -0.34
220.0561 C15H7FN+ 2 220.0557 1.66
221.0523 C11H7F2N2O+ 1 221.0521 0.97
221.0637 C15H8FN+ 2 221.0635 0.68
221.0735 C8H11F2N2O3+ 1 221.0732 1.24
222.0716 C15H9FN+ 2 222.0714 1.02
223.0668 C14H8FN2+ 2 223.0666 1.06
223.0794 C15H10FN+ 2 223.0792 0.77
224.0749 C14H9FN2+ 2 224.0744 2.06
224.0873 C15H11FN+ 2 224.087 1.28
225.0384 C14H5F2N+ 1 225.0385 -0.16
225.0589 C14H8FNO+ 2 225.0584 2.21
225.0827 C14H10FN2+ 2 225.0823 1.94
226.0466 C14H6F2N+ 1 226.0463 1.41
227.0544 C14H7F2N+ 1 227.0541 1.25
228.0622 C14H8F2N+ 1 228.0619 1
229.0697 C14H9F2N+ 1 229.0698 -0.16
230.0413 C13H6F2NO+ 1 230.0412 0.49
230.0651 C13H8F2N2+ 1 230.065 0.28
231.0493 C13H7F2NO+ 1 231.049 1.03
231.0919 C16H11N2+ 2 231.0917 1.15
232.0562 C16H7FN+ 2 232.0557 2.22
233.0504 C15H6FN2+ 1 233.051 -2.2
233.0638 C16H8FN+ 2 233.0635 1.16
234.059 C15H7FN2+ 2 234.0588 0.78
234.0716 C16H9FN+ 2 234.0714 1.22
235.0669 C15H8FN2+ 2 235.0666 1.14
235.0795 C16H10FN+ 2 235.0792 1.24
236.0515 C15H7FNO+ 2 236.0506 3.95
236.0623 C19H8+ 4 236.0621 1.18
236.0747 C15H9FN2+ 2 236.0744 1.28
236.0873 C16H11FN+ 2 236.087 1.34
237.0587 C15H8FNO+ 2 237.0584 1.25
237.0826 C15H10FN2+ 2 237.0823 1.3
237.0946 C16H12FN+ 1 237.0948 -1.09
238.0464 C15H6F2N+ 1 238.0463 0.45
238.0668 C15H9FNO+ 2 238.0663 2.44
238.09 C15H11FN2+ 2 238.0901 -0.16
239.0541 C15H7F2N+ 1 239.0541 0.14
240.0622 C15H8F2N+ 1 240.0619 0.95
241.0574 C14H7F2N2+ 1 241.0572 0.83
241.0696 C15H9F2N+ 1 241.0698 -0.61
242.0654 C14H8F2N2+ 1 242.065 1.75
242.0772 C15H10F2N+ 1 242.0776 -1.41
243.0499 C14H7F2NO+ 1 243.049 3.65
243.0727 C14H9F2N2+ 1 243.0728 -0.37
243.0922 C17H11N2+ 2 243.0917 2.2
244.0572 C14H8F2NO+ 1 244.0568 1.45
244.0804 C14H10F2N2+ 1 244.0807 -1.09
244.0993 C17H12N2+ 1 244.0995 -0.65
245.0643 C14H9F2NO+ 2 245.0647 -1.68
246.0711 C17H9FN+ 1 246.0714 -1.03
247.0668 C16H8FN2+ 2 247.0666 0.8
247.0787 C17H10FN+ 1 247.0792 -2.02
248.0622 C20H8+ 4 248.0621 0.6
248.0747 C16H9FN2+ 2 248.0744 1.26
248.0873 C17H11FN+ 2 248.087 1.39
249.0699 C20H9+ 4 249.0699 0.05
249.0824 C16H10FN2+ 2 249.0823 0.43
250.0671 C16H9FNO+ 2 250.0663 3.44
250.078 C20H10+ 4 250.0777 1.07
250.0901 C16H11FN2+ 2 250.0901 0.01
251.0741 C16H10FNO+ 3 251.0741 0.07
251.0855 C20H11+ 4 251.0855 -0.27
251.0981 C16H12FN2+ 2 251.0979 0.82
252.0822 C16H11FNO+ 2 252.0819 1
253.0568 C15H7F2N2+ 1 253.0572 -1.35
253.0701 C16H9F2N+ 1 253.0698 1.47
254.0422 C15H6F2NO+ 1 254.0412 3.87
254.0651 C15H8F2N2+ 1 254.065 0.57
254.0779 C16H10F2N+ 1 254.0776 1.45
255.0495 C15H7F2NO+ 1 255.049 1.99
255.073 C15H9F2N2+ 1 255.0728 0.82
255.0856 C16H11F2N+ 1 255.0854 0.87
256.0572 C15H8F2NO+ 1 256.0568 1.22
256.0806 C15H10F2N2+ 1 256.0807 -0.1
257.0649 C15H9F2NO+ 1 257.0647 0.93
257.0889 C15H11F2N2+ 1 257.0885 1.51
258.0723 C15H10F2NO+ 2 258.0725 -0.88
259.0438 C14H7F2NO2+ 2 259.0439 -0.53
259.0664 C17H8FN2+ 1 259.0666 -0.86
260.0748 C17H9FN2+ 2 260.0744 1.35
261.0824 C17H10FN2+ 2 261.0823 0.72
262.0777 C21H10+ 4 262.0777 -0.08
262.0904 C17H11FN2+ 2 262.0901 1.38
263.0629 C13H9F2N2O2+ 1 263.0627 0.72
263.0854 C16H10FN3+ 3 263.0853 0.09
263.0983 C17H12FN2+ 2 263.0979 1.32
264.0464 C13H8F2NO3+ 2 264.0467 -1.01
264.0934 C21H12+ 4 264.0934 0.33
264.1062 C17H13FN2+ 2 264.1057 1.86
265.0572 C16H7F2N2+ 1 265.0572 0.11
265.0772 C16H10FN2O+ 3 265.0772 0.01
265.1008 C16H12FN3+ 2 265.101 -0.71
265.1139 C17H14FN2+ 2 265.1136 1.23
267.0729 C16H9F2N2+ 1 267.0728 0.26
268.0574 C16H8F2NO+ 1 268.0568 1.95
268.081 C16H10F2N2+ 1 268.0807 1.25
269.0656 C16H9F2NO+ 1 269.0647 3.3
269.0885 C16H11F2N2+ 1 269.0885 -0.04
270.06 C15H8F2N2O+ 2 270.0599 0.18
270.0727 C16H10F2NO+ 2 270.0725 0.75
271.0807 C16H11F2NO+ 1 271.0803 1.4
272.0756 C15H10F2N2O+ 2 272.0756 0
272.0885 C16H12F2NO+ 1 272.0881 1.22
274.0774 C17H9FN3+ 2 274.0775 -0.34
274.0906 C18H11FN2+ 2 274.0901 1.87
275.085 C17H10FN3+ 1 275.0853 -1.26
275.0983 C18H12FN2+ 2 275.0979 1.62
276.0695 C17H9FN2O+ 3 276.0693 0.39
276.0935 C17H11FN3+ 3 276.0932 1.37
276.1069 C15H14F2N2O+ 2 276.1069 -0.04
277.0777 C17H10FN2O+ 2 277.0772 1.89
277.101 C17H12FN3+ 3 277.101 0.01
277.1145 C15H15F2N2O+ 2 277.1147 -0.85
278.0853 C17H11FN2O+ 2 278.085 1.18
278.1091 C17H13FN3+ 3 278.1088 1.07
279.0731 C17H9F2N2+ 1 279.0728 1.14
279.0929 C17H12FN2O+ 3 279.0928 0.47
280.081 C17H10F2N2+ 1 280.0807 1.3
281.0894 C17H11F2N2+ 1 281.0885 3.13
282.0356 C16H6F2NO2+ 2 282.0361 -1.74
282.0563 C16H9FNO3+ 2 282.0561 0.65
282.0719 C17H10F2NO+ 2 282.0725 -1.97
282.0965 C17H12F2N2+ 1 282.0963 0.58
283.0682 C16H9F2N2O+ 1 283.0677 1.43
283.105 C17H13F2N2+ 1 283.1041 2.93
284.0757 C16H10F2N2O+ 2 284.0756 0.53
285.0836 C16H11F2N2O+ 2 285.0834 0.82
287.0398 C15H7F2NO3+ 1 287.0389 3.34
288.0936 C18H11FN3+ 3 288.0932 1.52
289.0774 C18H10FN2O+ 3 289.0772 0.94
289.1013 C18H12FN3+ 3 289.101 1.26
290.0728 C17H9FN3O+ 3 290.0724 1.46
290.109 C18H13FN3+ 3 290.1088 0.58
291.0802 C17H10FN3O+ 4 291.0802 -0.14
291.0945 C15H13F2N2O2+ 1 291.094 1.89
291.1158 C18H14FN3+ 1 291.1166 -2.7
292.088 C17H11FN3O+ 4 292.0881 -0.09
297.0839 C17H11F2N2O+ 1 297.0834 1.6
299.099 C17H13F2N2O+ 2 299.099 -0.12
304.0886 C18H11FN3O+ 3 304.0881 1.82
304.1245 C19H15FN3+ 3 304.1245 0.29
305.0717 C18H10FN2O2+ 3 305.0721 -1.22
305.1313 C19H16FN3+ 1 305.1323 -3.37
306.1033 C18H13FN3O+ 3 306.1037 -1.26
310.0784 C17H10F2N3O+ 2 310.0786 -0.85
311.063 C17H9F2N2O2+ 2 311.0627 1.09
311.0842 C20H10FN3+ 1 311.0853 -3.59
318.0678 C18H9FN3O2+ 4 318.0673 1.38
318.1036 C19H13FN3O+ 3 318.1037 -0.46
329.0734 C17H11F2N2O3+ 2 329.0732 0.65
336.0778 C18H11FN3O3+ 2 336.0779 -0.31
PK$NUM_PEAK: 403
PK$PEAK: m/z int. rel.int.
50.0151 32445.2 5
51.0229 42894.5 7
53.0023 116577.3 21
53.0386 95725.9 17
54.0339 97115.2 17
55.0417 32238.1 5
55.0543 25356.9 4
56.0495 1720753.9 316
57.0574 285004.7 52
58.0652 4976387.5 916
63.0229 153791.8 28
65.0386 100191.3 18
67.0417 252285.7 46
68.0131 24148.2 4
68.0495 136700.3 25
70.0652 3670469 675
71.0292 49104.9 9
71.073 260603 47
72.0808 617674.1 113
74.0152 20986.4 3
75.0229 304717.5 56
77.0386 126560.6 23
78.0465 23293.5 4
79.0543 25912.5 4
80.0495 148364.2 27
81.0575 30449.9 5
82.0652 1840925 339
83.0292 593480.8 109
83.0604 447503.8 82
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84.0371 46182.4 8
84.0809 39954.3 7
85.0761 163450.6 30
87.023 34981.7 6
89.0386 1348685.8 248
90.0339 75447.1 13
90.0466 35975.5 6
91.0543 211528.4 38
92.0495 44946.1 8
95.0293 106586.6 19
95.0492 153292.6 28
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96.0371 50338.2 9
96.0444 38918.4 7
96.0683 29272.7 5
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98.04 35052.6 6
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99.0917 110090.4 20
101.0387 158034.6 29
102.0464 175359.4 32
103.0543 591843.9 108
104.0496 248709 45
105.0449 115506.3 21
107.0292 1646344.9 303
108.0245 114284 21
108.0371 473397.8 87
109.0449 1764659.1 324
110.0402 420843.9 77
113.0399 251469 46
114.0341 45657.7 8
115.0419 48880.1 9
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124.056 140965.6 25
127.0418 28822.8 5
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128.0496 2343587.5 431
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131.0605 220612.8 40
132.0246 108164.3 19
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133.045 555931.2 102
134.0402 1840738 338
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144.0446 81035 14
144.0558 268439 49
144.0809 377646.1 69
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148.0558 3113066.8 573
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149.0638 108678 20
150.0353 83022.9 15
150.0588 46589.9 8
150.0716 119478 22
151.043 22797.7 4
151.0544 25820 4
152.0508 429183.9 79
153.0451 49050.6 9
154.0403 101790.2 18
154.0654 264263.2 48
155.0605 1625659.9 299
156.0447 173689.5 31
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156.0809 306622.3 56
157.0447 158456.3 29
157.0761 220602.6 40
157.089 91684.9 16
158.0403 685335.1 126
159.0354 40363.9 7
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160.0434 280610.4 51
160.0559 132143.8 24
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161.0635 191360.3 35
162.0354 218098.2 40
162.0464 132846.7 24
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163.043 26237.2 4
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165.045 33849.6 6
165.0827 34574.6 6
166.053 76743.8 14
166.0662 32429 5
167.0606 125261.5 23
167.0727 40457.2 7
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168.0685 80584.5 14
168.0806 35662.4 6
169.0452 24399.1 4
169.0762 386154.6 71
170.0528 95187.9 17
170.084 355247.7 65
171.0611 26106.7 4
171.0922 22888.1 4
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172.0992 19695.2 3
173.0512 402973 74
174.0353 35774.3 6
174.0591 303109.1 55
175.0667 557560.8 102
176.0506 176017.1 32
176.0624 77770.6 14
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177.046 29948.4 5
177.0578 29859.2 5
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177.0822 45227.1 8
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180.0684 86220 15
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182.0402 42799 7
182.053 209011.2 38
182.0715 30034.7 5
183.0608 1164635 214
183.092 133513.9 24
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184.0635 114493.1 21
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185.1076 640443.9 117
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188.0502 157197.8 28
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190.0653 409370.4 75
191.073 46330.9 8
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195.0614 173526.7188 31
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196.0558 361449 66
196.0685 204907.4 37
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201.0512 2825131.8 520
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203.0543 101136.5 18
203.0619 929601.6 171
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227.0544 5425016.5 999
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//
