ACCESSION: MSBNK-Eawag-EQ366607
RECORD_TITLE: Difloxacin; LC-ESI-QFT; MS2; CE: 120; 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 120 (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: splash10-056r-3970000000-3d9a266fce5e4c244a56
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.37
51.023 C4H3+ 1 51.0229 1.24
52.0182 C3H2N+ 1 52.0182 0.47
53.0023 C3HO+ 1 53.0022 1.3
53.0386 C4H5+ 1 53.0386 1.38
53.9976 C2NO+ 1 53.9974 2.96
54.0339 C3H4N+ 1 54.0338 0.64
55.0179 C3H3O+ 1 55.0178 1.07
55.0417 C3H5N+ 1 55.0417 1.26
55.0543 C4H7+ 1 55.0542 0.79
56.0495 C3H6N+ 1 56.0495 0.97
57.0135 C3H2F+ 1 57.0135 0.62
57.0573 C3H7N+ 1 57.0573 0.69
58.0652 C3H8N+ 1 58.0651 0.94
59.0292 C3H4F+ 1 59.0292 -0.08
62.0151 C5H2+ 2 62.0151 0.46
63.023 C5H3+ 2 63.0229 0.53
65.0387 C5H5+ 2 65.0386 1.13
67.0417 C4H5N+ 1 67.0417 0.44
68.0495 C4H6N+ 1 68.0495 1.09
69.0448 C3H5N2+ 1 69.0447 0.51
70.0652 C4H8N+ 1 70.0651 0.49
71.0292 C4H4F+ 1 71.0292 1.2
71.0728 C4H9N+ 1 71.073 -1.7
72.0808 C4H10N+ 1 72.0808 -0.22
74.0152 C6H2+ 2 74.0151 0.66
75.0229 C6H3+ 2 75.0229 0.18
76.0181 C5H2N+ 1 76.0182 -0.47
76.0309 C6H4+ 2 76.0308 1.29
77.0386 C6H5+ 2 77.0386 -0.09
78.0339 C5H4N+ 1 78.0338 0.44
78.0464 C6H6+ 2 78.0464 0.49
79.0542 C6H7+ 2 79.0542 0.3
80.0495 C5H6N+ 1 80.0495 0.68
81.0136 C5H2F+ 2 81.0135 0.93
82.0652 C5H8N+ 1 82.0651 0.78
83.0292 C5H4F+ 2 83.0292 0.42
83.0604 C4H7N2+ 1 83.0604 0.55
84.037 C5H5F+ 2 84.037 0.72
85.076 C4H9N2+ 1 85.076 0.18
87.023 C7H3+ 2 87.0229 0.84
88.0183 C6H2N+ 1 88.0182 0.96
88.0308 C7H4+ 2 88.0308 1
89.0386 C7H5+ 2 89.0386 0.6
90.034 C6H4N+ 1 90.0338 1.72
90.0465 C7H6+ 2 90.0464 1.09
91.0418 C6H5N+ 1 91.0417 1.97
91.0543 C7H7+ 2 91.0542 0.92
94.0215 C6H3F+ 2 94.0213 1.39
95.0293 C6H4F+ 2 95.0292 1
95.0492 C6H7O+ 2 95.0491 0.93
95.0605 C5H7N2+ 1 95.0604 1
96.0371 C6H5F+ 2 96.037 1.77
96.0445 C5H6NO+ 1 96.0444 0.73
97.0761 C5H9N2+ 1 97.076 1.19
98.0403 C5H5FN+ 1 98.0401 2.31
99.023 C8H3+ 2 99.0229 0.34
99.0919 C5H11N2+ 1 99.0917 2.17
100.0183 C7H2N+ 1 100.0182 0.94
100.0309 C8H4+ 2 100.0308 1.68
101.0387 C8H5+ 2 101.0386 1.12
102.0339 C7H4N+ 1 102.0338 0.63
102.0465 C8H6+ 2 102.0464 1.26
103.0417 C7H5N+ 1 103.0417 0.67
103.0543 C8H7+ 2 103.0542 0.32
104.0495 C7H6N+ 1 104.0495 0.62
105.0136 C7H2F+ 2 105.0135 1
105.0448 C6H5N2+ 1 105.0447 0.91
106.0214 C7H3F+ 2 106.0213 1.04
107.0292 C7H4F+ 2 107.0292 0.8
108.0246 C6H3FN+ 1 108.0244 1.35
108.037 C7H5F+ 2 108.037 0.65
109.0449 C7H6F+ 2 109.0448 0.96
110.0401 C6H5FN+ 1 110.0401 0.33
112.0319 C6H5FO+ 2 112.0319 -0.04
113.0395 CH5F2N3O+ 2 113.0395 -0.17
114.034 C8H4N+ 1 114.0338 1.79
114.0465 C9H6+ 2 114.0464 1.04
115.0419 C8H5N+ 1 115.0417 2.17
115.0543 C9H7+ 2 115.0542 0.99
116.0496 C8H6N+ 1 116.0495 0.9
117.0575 C8H7N+ 1 117.0573 1.36
118.0287 C7H4NO+ 1 118.0287 -0.26
118.0653 C8H8N+ 1 118.0651 1.05
119.0296 C8H4F+ 2 119.0292 3.32
119.0493 C8H7O+ 2 119.0491 1.17
120.0371 C8H5F+ 2 120.037 1.25
121.0323 C7H4FN+ 1 121.0322 0.18
121.0449 C8H6F+ 2 121.0448 0.7
122.0401 C7H5FN+ 1 122.0401 0.79
123.0354 C6H4FN2+ 1 123.0353 0.87
124.0559 C7H7FN+ 1 124.0557 1.18
125.0386 C10H5+ 2 125.0386 0.19
126.034 C9H4N+ 1 126.0338 1.46
127.0419 C9H5N+ 1 127.0417 1.65
127.0544 C10H7+ 2 127.0542 1.6
128.0496 C9H6N+ 1 128.0495 0.82
128.0622 C10H8+ 2 128.0621 1.31
129.0448 C8H5N2+ 1 129.0447 0.82
129.0574 C9H7N+ 1 129.0573 0.54
130.0401 C7H4N3+ 1 130.04 0.82
130.0653 C9H8N+ 1 130.0651 1.42
131.0292 C9H4F+ 2 131.0292 0.65
131.0606 C8H7N2+ 1 131.0604 1.57
132.0244 C8H3FN+ 1 132.0244 -0.1
132.0369 C9H5F+ 2 132.037 -0.38
132.0448 C8H6NO+ 1 132.0444 2.8
133.0324 C8H4FN+ 1 133.0322 1.06
133.0449 C9H6F+ 2 133.0448 0.94
134.0401 C8H5FN+ 1 134.0401 0.64
134.0603 C8H8NO+ 1 134.06 1.79
135.0479 C8H6FN+ 1 135.0479 0.45
136.0558 C8H7FN+ 1 136.0557 0.56
138.0342 C10H4N+ 1 138.0338 2.79
139.0417 C10H5N+ 1 139.0417 0.43
139.0544 C11H7+ 2 139.0542 1.39
140.0272 C7H5FO2+ 2 140.0268 2.79
140.0496 C10H6N+ 1 140.0495 0.96
141.0448 C9H5N2+ 1 141.0447 0.61
141.0574 C10H7N+ 1 141.0573 0.92
142.0526 C9H6N2+ 1 142.0525 0.28
142.0652 C10H8N+ 1 142.0651 0.73
143.0606 C9H7N2+ 1 143.0604 1.23
143.0731 C10H9N+ 1 143.073 1.39
144.037 C10H5F+ 2 144.037 0.35
144.0445 C9H6NO+ 1 144.0444 0.62
144.0558 C8H6N3+ 1 144.0556 1.36
144.0805 C10H10N+ 1 144.0808 -1.64
145.0325 C9H4FN+ 1 145.0322 1.8
145.0452 C10H6F+ 2 145.0448 2.86
146.0402 C9H5FN+ 1 146.0401 1.21
146.0527 C10H7F+ 2 146.0526 0.48
146.0601 C9H8NO+ 1 146.06 0.27
147.0243 C9H4FO+ 2 147.0241 1.36
147.0355 C8H4FN2+ 1 147.0353 1.27
147.0479 C9H6FN+ 1 147.0479 -0.13
148.0558 C9H7FN+ 1 148.0557 0.72
149.039 C4H5F2N3O+ 4 149.0395 -3.29
149.0512 C8H6FN2+ 1 149.051 1.39
149.0637 C9H8FN+ 1 149.0635 0.95
150.0349 C8H5FNO+ 1 150.035 -0.32
150.0467 C12H6+ 3 150.0464 2.19
150.0588 C8H7FN2+ 1 150.0588 0.41
150.0716 C9H9FN+ 1 150.0714 1.84
151.0356 C9H5F2+ 1 151.0354 1.17
151.0426 C8H6FNO+ 1 151.0428 -1.61
151.0544 C12H7+ 2 151.0542 0.88
152.0506 C8H7FNO+ 1 152.0506 0.21
153.0451 C10H5N2+ 1 153.0447 2.26
153.0576 C11H7N+ 1 153.0573 2.02
154.0401 C9H4N3+ 1 154.04 0.82
154.0653 C11H8N+ 1 154.0651 1.2
155.0296 C11H4F+ 3 155.0292 3
155.0605 C10H7N2+ 1 155.0604 0.94
156.0369 C11H5F+ 2 156.037 -0.19
156.0443 C10H6NO+ 1 156.0444 -0.64
156.0683 C10H8N2+ 1 156.0682 0.77
156.0809 C11H10N+ 1 156.0808 0.73
157.0451 C11H6F+ 2 157.0448 2.07
157.0759 C10H9N2+ 1 157.076 -0.92
158.0403 C10H5FN+ 1 158.0401 1.62
159.0356 C9H4FN2+ 1 159.0353 1.68
159.0481 C10H6FN+ 1 159.0479 1.64
159.055 C9H7N2O+ 1 159.0553 -1.57
160.0431 C9H5FN2+ 1 160.0431 -0.3
160.056 C10H7FN+ 1 160.0557 2.1
161.039 C13H5+ 4 161.0386 2.51
161.0517 C9H6FN2+ 2 161.051 4.89
161.0639 C10H8FN+ 2 161.0635 2.3
162.035 C9H5FNO+ 1 162.035 -0.05
162.0462 C8H5FN3+ 2 162.0462 0.3
162.0716 C10H9FN+ 1 162.0714 1.64
163.0428 C9H6FNO+ 1 163.0428 0.35
163.0543 C13H7+ 2 163.0542 0.51
164.05 C9H7FNO+ 2 164.0506 -3.71
165.045 C11H5N2+ 1 165.0447 1.43
166.0526 C11H6N2+ 1 166.0525 0.36
166.0659 C9H9FNO+ 2 166.0663 -2.4
167.0607 C11H7N2+ 2 167.0604 1.89
168.0373 C12H5F+ 2 168.037 1.73
168.0684 C11H8N2+ 1 168.0682 0.95
168.0813 C12H10N+ 2 168.0808 3.3
169.0448 C12H6F+ 2 169.0448 0.03
169.0651 C12H9O+ 4 169.0648 2.12
169.0762 C11H9N2+ 1 169.076 1.21
170.0404 C11H5FN+ 2 170.0401 2.15
170.0527 C12H7F+ 2 170.0526 0.53
170.0595 C11H8NO+ 1 170.06 -3.24
170.0839 C11H10N2+ 1 170.0838 0.35
171.0353 C10H4FN2+ 1 171.0353 0.16
171.0482 C11H6FN+ 1 171.0479 1.64
172.0558 C11H7FN+ 1 172.0557 0.33
173.0512 C10H6FN2+ 1 173.051 1.54
174.0468 C14H6+ 4 174.0464 2.35
174.0592 C10H7FN2+ 2 174.0588 2.37
175.0356 C11H5F2+ 1 175.0354 0.95
175.0421 C13H5N+ 2 175.0417 2.85
175.0546 C14H7+ 4 175.0542 1.96
175.0663 C10H8FN2+ 1 175.0666 -1.84
176.0309 C10H4F2N+ 1 176.0306 1.81
176.0505 C10H7FNO+ 1 176.0506 -0.9
176.0623 C14H8+ 4 176.0621 1.52
176.0872 C11H11FN+ 1 176.087 0.89
177.0454 C9H6FN2O+ 2 177.0459 -2.7
177.0575 C13H7N+ 1 177.0573 1.13
178.0658 C10H9FNO+ 2 178.0663 -2.91
179.0295 C13H4F+ 3 179.0292 1.82
179.0605 C12H7N2+ 1 179.0604 0.81
180.0372 C13H5F+ 3 180.037 1.39
180.0451 C9H7FNO2+ 2 180.0455 -2.46
180.0684 C12H8N2+ 1 180.0682 1
181.045 C13H6F+ 2 181.0448 0.86
182.0403 C12H5FN+ 1 182.0401 1.13
182.0527 C13H7F+ 2 182.0526 0.22
183.048 C12H6FN+ 1 183.0479 0.5
183.0607 C13H8F+ 2 183.0605 1.23
184.0559 C12H7FN+ 1 184.0557 1.12
184.0635 C11H8N2O+ 2 184.0631 2.37
185.0512 C11H6FN2+ 1 185.051 1.07
185.0638 C12H8FN+ 2 185.0635 1.36
186.0474 C12H7FO+ 2 186.0475 -0.51
186.0591 C11H7FN2+ 2 186.0588 1.52
187.0427 C11H6FNO+ 1 187.0428 -0.66
187.0554 C12H8FO+ 2 187.0554 0.22
187.0674 C11H8FN2+ 2 187.0666 4.31
188.043 C12H6F2+ 1 188.0432 -0.89
188.0499 C11H7FNO+ 2 188.0506 -3.77
189.0579 C14H7N+ 2 189.0573 3.22
190.0655 C14H8N+ 2 190.0651 2.18
191.0734 C14H9N+ 2 191.073 2.09
192.0369 C14H5F+ 2 192.037 -0.42
192.0449 C13H6NO+ 2 192.0444 2.65
193.0451 C14H6F+ 3 193.0448 1.48
193.0528 C13H7NO+ 2 193.0522 2.77
193.0648 C14H9O+ 3 193.0648 0.15
194.053 C14H7F+ 3 194.0526 1.65
194.0606 C10H9FNO2+ 2 194.0612 -2.95
195.0481 C13H6FN+ 2 195.0479 0.98
195.061 C14H8F+ 3 195.0605 2.69
196.0559 C13H7FN+ 2 196.0557 0.9
196.0683 C14H9F+ 2 196.0683 0.1
197.0512 C12H6FN2+ 2 197.051 1.05
197.0638 C13H8FN+ 2 197.0635 1.17
198.0716 C13H9FN+ 2 198.0714 1.29
199.0355 C13H5F2+ 1 199.0354 0.69
200.031 C12H4F2N+ 1 200.0306 1.74
200.0433 C13H6F2+ 1 200.0432 0.21
201.051 C13H7F2+ 1 201.051 -0.16
202.0462 C12H6F2N+ 1 202.0463 -0.51
202.0657 C12H9FNO+ 2 202.0663 -2.96
203.0614 C11H8FN2O+ 1 203.0615 -0.43
203.073 C15H9N+ 1 203.073 0.14
204.0385 C12H6F2O+ 1 204.0381 1.85
204.0558 C13H6N3+ 2 204.0556 1.01
204.081 C15H10N+ 2 204.0808 0.85
205.0451 C15H6F+ 3 205.0448 1.54
205.0763 C14H9N2+ 2 205.076 1.39
206.0404 C14H5FN+ 2 206.0401 1.68
207.0481 C14H6FN+ 2 207.0479 1.16
207.0606 C15H8F+ 3 207.0605 0.7
208.056 C14H7FN+ 2 208.0557 1.33
209.0638 C14H8FN+ 2 209.0635 1.2
210.0591 C10H8F2N2O+ 2 210.0599 -3.67
210.0716 C14H9FN+ 2 210.0714 0.93
211.0432 C10H7F2NO2+ 2 211.0439 -3.39
211.055 C9H7F2N3O+ 4 211.0552 -0.57
211.0796 C14H10FN+ 2 211.0792 2.04
212.0419 C6H6N5O4+ 1 212.0414 2.07
212.0511 C13H7FNO+ 2 212.0506 2.03
213.0381 C13H5F2N+ 1 213.0385 -1.68
214.0458 C13H6F2N+ 1 214.0463 -2.11
214.0591 C14H8F2+ 1 214.0589 0.99
215.0531 C13H7F2N+ 1 215.0541 -4.87
216.0614 C13H8F2N+ 1 216.0619 -2.42
216.0811 C16H10N+ 2 216.0808 1.55
217.0763 C12H10FN2O+ 2 217.0772 -4.18
218.0402 C15H5FN+ 2 218.0401 0.72
218.0603 C15H8NO+ 2 218.06 1.42
219.0481 C15H6FN+ 2 219.0479 0.83
219.0573 C8H9F2N2O3+ 2 219.0576 -1.39
220.056 C15H7FN+ 2 220.0557 1.21
221.0513 C11H7F2N2O+ 2 221.0521 -3.51
221.0638 C15H8FN+ 2 221.0635 1.23
222.0597 C11H8F2N2O+ 2 222.0599 -0.81
222.0716 C15H9FN+ 2 222.0714 0.88
223.067 C14H8FN2+ 2 223.0666 1.87
224.0743 C14H9FN2+ 1 224.0744 -0.66
224.0865 C15H11FN+ 1 224.087 -2.34
225.0391 C14H5F2N+ 1 225.0385 2.95
225.0588 C14H8FNO+ 2 225.0584 1.54
226.0465 C14H6F2N+ 1 226.0463 1.1
227.0543 C14H7F2N+ 1 227.0541 0.89
228.0625 C14H8F2N+ 1 228.0619 2.36
229.069 C14H9F2N+ 1 229.0698 -3.31
230.0406 C13H6F2NO+ 2 230.0412 -2.55
232.0333 C13H6F2O2+ 1 232.033 1.13
232.0434 C12H6F2N2O+ 2 232.0443 -3.97
232.0454 C12H6F2N2O+ 1 232.0443 4.74
232.0559 C16H7FN+ 2 232.0557 1.06
233.0512 C15H6FN2+ 2 233.051 1.02
233.0638 C16H8FN+ 2 233.0635 1.29
234.059 C15H7FN2+ 2 234.0588 0.91
234.0716 C16H9FN+ 2 234.0714 1.22
235.0668 C15H8FN2+ 2 235.0666 1.01
235.0796 C16H10FN+ 2 235.0792 1.83
236.0508 C15H7FNO+ 2 236.0506 0.85
236.0621 C19H8+ 4 236.0621 0.08
236.0747 C15H9FN2+ 2 236.0744 1.24
236.087 C16H11FN+ 2 236.087 0.07
237.0386 C15H5F2N+ 1 237.0385 0.73
237.0584 C15H8FNO+ 2 237.0584 -0.23
237.0826 C15H10FN2+ 2 237.0823 1.38
238.0473 C15H6F2N+ 1 238.0463 4.4
238.0665 C15H9FNO+ 2 238.0663 0.85
239.0384 C11H7F2NO3+ 2 239.0389 -1.97
239.0539 C15H7F2N+ 1 239.0541 -0.82
240.0621 C15H8F2N+ 1 240.0619 0.62
241.0573 C14H7F2N2+ 1 241.0572 0.33
241.0701 C15H9F2N+ 1 241.0698 1.46
242.0768 C15H10F2N+ 1 242.0776 -3.44
243.0493 C14H7F2NO+ 1 243.049 1.23
244.0566 C14H8F2NO+ 2 244.0568 -0.81
246.072 C17H9FN+ 2 246.0714 2.71
247.0668 C16H8FN2+ 2 247.0666 0.76
248.0622 C20H8+ 4 248.0621 0.52
248.0747 C16H9FN2+ 2 248.0744 1.1
248.0867 C17H11FN+ 1 248.087 -1.1
249.0703 C20H9+ 4 249.0699 1.54
249.0823 C16H10FN2+ 2 249.0823 0.31
250.0665 C16H9FNO+ 2 250.0663 0.97
250.0904 C16H11FN2+ 2 250.0901 1.13
251.0535 C16H7F2N+ 1 251.0541 -2.5
252.05 C15H6F2N2+ 1 252.0494 2.67
252.0616 C16H8F2N+ 1 252.0619 -1.48
253.0564 C15H7F2N2+ 1 253.0572 -2.97
253.0701 C16H9F2N+ 1 253.0698 1.47
254.0418 C15H6F2NO+ 1 254.0412 2.26
254.0651 C15H8F2N2+ 1 254.065 0.45
254.0774 C16H10F2N+ 1 254.0776 -0.72
255.0495 C15H7F2NO+ 1 255.049 1.72
255.0725 C15H9F2N2+ 1 255.0728 -1.42
256.0571 C15H8F2NO+ 1 256.0568 0.99
259.0668 C17H8FN2+ 2 259.0666 0.57
260.0747 C17H9FN2+ 2 260.0744 0.89
261.0827 C17H10FN2+ 2 261.0823 1.52
262.0906 C17H11FN2+ 2 262.0901 1.95
263.0618 C13H9F2N2O2+ 2 263.0627 -3.31
263.0851 C16H10FN3+ 2 263.0853 -0.75
263.0984 C17H12FN2+ 2 263.0979 2.04
265.0571 C16H7F2N2+ 1 265.0572 -0.12
267.0725 C16H9F2N2+ 1 267.0728 -1.09
268.0572 C16H8F2NO+ 1 268.0568 1.28
268.0802 C16H10F2N2+ 1 268.0807 -1.59
269.0653 C16H9F2NO+ 1 269.0647 2.26
270.0729 C16H10F2NO+ 1 270.0725 1.64
271.0678 C15H9F2N2O+ 2 271.0677 0.27
273.083 C15H11F2N2O+ 2 273.0834 -1.49
274.0778 C17H9FN3+ 3 274.0775 1.12
275.0854 C17H10FN3+ 3 275.0853 0.19
276.0937 C17H11FN3+ 3 276.0932 1.91
279.0727 C17H9F2N2+ 1 279.0728 -0.29
288.0928 C18H11FN3+ 1 288.0932 -1.15
PK$NUM_PEAK: 366
PK$PEAK: m/z int. rel.int.
50.0151 130532 26
51.023 193275.9 39
52.0182 23556.8 4
53.0023 244654 49
53.0386 284856.4 57
53.9976 21929.5 4
54.0339 102193.4 20
55.0179 20848.7 4
55.0417 25781.4 5
55.0543 43920.1 8
56.0495 1376061.1 279
57.0135 433364.2 87
57.0573 194435.2 39
58.0652 2165727.2 439
59.0292 44697.2 9
62.0151 83457.1 16
63.023 713948.8 144
65.0387 176837.2 35
67.0417 331774 67
68.0495 80400.5 16
69.0448 31977.4 6
70.0652 1213772.2 246
71.0292 88464.1 17
71.0728 21147 4
72.0808 205921.9 41
74.0152 262446.6 53
75.0229 1808029.8 366
76.0181 42698.7 8
76.0309 29426.8 5
77.0386 355743.3 72
78.0339 119379.5 24
78.0464 108778.6 22
79.0542 26132.8 5
80.0495 132696 26
81.0136 230063.6 46
82.0652 784757.2 159
83.0292 1555013.9 315
83.0604 219430.4 44
84.037 193208.2 39
85.076 43012.6 8
87.023 173135 35
88.0183 29483.6 5
88.0308 81115.5 16
89.0386 2330987 472
90.034 155612.6 31
90.0465 172333.4 34
91.0418 21776.9 4
91.0543 281629.2 57
94.0215 93679.6 18
95.0293 363986.1 73
95.0492 632801.2 128
95.0605 101825.5 20
96.0371 166313.1 33
96.0445 208507.2 42
97.0761 106002 21
98.0403 30244.9 6
99.023 135991.2 27
99.0919 27369.2 5
100.0183 112651 22
100.0309 97757.2 19
101.0387 345357 70
102.0339 134361.9 27
102.0465 567144.2 114
103.0417 41230.2 8
103.0543 401185 81
104.0495 220692.6 44
105.0136 75397.7 15
105.0448 524452.8 106
106.0214 33390.9 6
107.0292 4239398.5 859
108.0246 210923.5 42
108.037 1050788.8 213
109.0449 1099457.5 222
110.0401 168444.6 34
112.0319 28283 5
113.0395 424454.7 86
114.034 226853.2 45
114.0465 37285.2 7
115.0419 205324.1 41
115.0543 961856.3 195
116.0496 384006.9 77
117.0575 236177.4 47
118.0287 29418.3 5
118.0653 32299.9 6
119.0296 27905.3 5
119.0493 379322.8 76
120.0371 700470.4 142
121.0323 81289.4 16
121.0449 288996.8 58
122.0401 585035.1 118
123.0354 979786.1 198
124.0559 38930.4 7
125.0386 44447.4 9
126.034 184297.2 37
127.0419 129069.2 26
127.0544 105196.1 21
128.0496 1952730.9 395
128.0622 111672.7 22
129.0448 1367518.5 277
129.0574 338773.8 68
130.0401 178758.8 36
130.0653 343891.2 69
131.0292 201952.1 40
131.0606 41071.1 8
132.0244 300166.6 60
132.0369 45739.1 9
132.0448 39935.4 8
133.0324 194880.9 39
133.0449 993329.1 201
134.0401 1049542.2 212
134.0603 143231.8 29
135.0479 807014.8 163
136.0558 168635.9 34
138.0342 25575 5
139.0417 19270.1 3
139.0544 29416.5 5
140.0272 40380.4 8
140.0496 308562.4 62
141.0448 97225 19
141.0574 319975.8 64
142.0526 115138 23
142.0652 297443.6 60
143.0606 25184.2 5
143.0731 128049.6 25
144.037 31348 6
144.0445 94394.7 19
144.0558 109824.4 22
144.0805 25973 5
145.0325 82885.7 16
145.0452 27777.8 5
146.0402 815614.4 165
146.0527 76773.2 15
146.0601 160501.2 32
147.0243 219326.5 44
147.0355 151990.4 30
147.0479 229304.7 46
148.0558 1279381.9 259
149.039 96082.6 19
149.0512 148354.1 30
149.0637 30003.3 6
150.0349 84039 17
150.0467 32767.9 6
150.0588 31575.9 6
150.0716 18164.5 3
151.0356 182083.9 36
151.0426 39001.2 7
151.0544 46715.4 9
152.0506 249719.8 50
153.0451 158826.4 32
153.0576 24279.3 4
154.0401 307758.8 62
154.0653 257965.9 52
155.0296 65246.7 13
155.0605 781042.7 158
156.0369 43116.5 8
156.0443 38995.2 7
156.0683 197982 40
156.0809 94288.4 19
157.0451 517726.7 104
157.0759 26589.5 5
158.0403 991587.7 201
159.0356 31836.1 6
159.0481 83871.9 17
159.055 29345.6 5
160.0431 140564.8 28
160.056 169075.9 34
161.039 122134.3 24
161.0517 142072.4 28
161.0639 43889.7 8
162.035 90867.8 18
162.0462 160691.1 32
162.0716 34786.2 7
163.0428 20769.5 4
163.0543 379579.2 76
164.05 253753.3 51
165.045 80349.9 16
166.0526 142695 28
166.0659 19363 3
167.0607 67314.8 13
168.0373 165929.8 33
168.0684 150681.8 30
168.0813 23344.6 4
169.0448 118369.8 24
169.0651 120804.6 24
169.0762 300695 60
170.0404 77296.6 15
170.0527 319588.5 64
170.0595 28866.5 5
170.0839 76589.4 15
171.0353 24466.9 4
171.0482 85585.1 17
172.0558 152280.3 30
173.0512 318907.8 64
174.0468 103851.6 21
174.0592 152112.4 30
175.0356 261502.4 53
175.0421 43476.5 8
175.0546 129205.7 26
175.0663 142066.8 28
176.0309 150819.5 30
176.0505 120895.4 24
176.0623 102143.1 20
176.0872 25412.4 5
177.0454 23908.1 4
177.0575 112577.5 22
178.0658 37651.3 7
179.0295 96744.6 19
179.0605 101127.2 20
180.0372 242743.2 49
180.0451 63792.9 12
180.0684 80539.3 16
181.045 2309981.2 468
182.0403 698717.2 141
182.0527 475888.5 96
183.048 103457 20
183.0607 969384.3 196
184.0559 336755.1 68
184.0635 30613.5 6
185.0512 97424.2 19
185.0638 250563.5 50
186.0474 234770 47
186.0591 135995.2 27
187.0427 35624 7
187.0554 372923.3 75
187.0674 29206.7 5
188.043 291224.4 59
188.0499 527063.1 106
189.0579 219667.3 44
190.0655 301540.1 61
191.0734 37960.7 7
192.0369 74334.1 15
192.0449 22733.3 4
193.0451 112161.3 22
193.0528 20244.4 4
193.0648 195394.2 39
194.053 517142.3 104
194.0606 97083.9 19
195.0481 832788.9 168
195.061 188490.5 38
196.0559 553837.4 112
196.0683 213838.8 43
197.0512 268557.3 54
197.0638 154149.5 31
198.0716 112197.9 22
199.0355 1300037.5 263
200.031 107513.5 21
200.0433 896123.1 181
201.051 3106028.8 629
202.0462 477585.9 96
202.0657 292634.6 59
203.0614 443101.3 89
203.073 73433.6 14
204.0385 487642.7 98
204.0558 106349.1 21
204.081 90851.3 18
205.0451 87957.1 17
205.0763 32825.4 6
206.0404 977638.9 198
207.0481 553658.6 112
207.0606 326852.4 66
208.056 4927010.5 999
209.0638 1805763.6 366
210.0591 42084 8
210.0716 207279.7 42
211.0432 145167.3 29
211.055 41840.4 8
211.0796 24838.9 5
212.0419 144696.6 29
212.0511 102314.3 20
213.0381 142554 28
214.0458 287257.4 58
214.0591 287779.3 58
215.0531 258698.2 52
216.0614 211271.7 42
216.0811 18749.6 3
217.0763 32682.4 6
218.0402 39535.7 8
218.0603 77873.2 15
219.0481 411072.6 83
219.0573 22658.1 4
220.056 701985.5 142
221.0513 386669.5 78
221.0638 879811.2 178
222.0482 151071.9219 30
222.0597 105865.2 21
222.0716 1664987 337
223.067 412228.1 83
224.0743 86221.3 17
224.0865 32202.9 6
225.0391 150705.4 30
225.0588 131907.9 26
226.0465 4810112.5 975
227.0543 3636402.8 737
228.0625 673301.1 136
229.069 121490.5 24
229.077 130723.8359 26
230.0406 23294.9 4
232.0333 255125.1 51
232.0434 23454.9 4
232.0454 28682.9 5
232.0559 363506.1 73
233.0512 181357.3 36
233.0638 262626.4 53
234.059 445464.9 90
234.0716 507449.2 102
235.0668 410632.3 83
235.0796 263754.5 53
236.0508 95805.6 19
236.0621 101679 20
236.0747 295902.6 59
236.087 88135.8 17
237.0386 24708.7 5
237.0584 36808.3 7
237.0826 107235 21
238.0473 168299.2 34
238.0665 295146.8 59
239.0384 138777.1 28
239.0539 627012.5 127
240.0621 1656354.1 335
241.0573 167259.5 33
241.0701 99944.8 20
242.0768 192415.4 39
243.0493 43717.1 8
244.0566 28532.3 5
246.072 75291.4 15
247.0668 648512.6 131
248.0622 92682.6 18
248.0747 344710.6 69
248.0867 53207 10
249.0703 40553.8 8
249.0823 324277 65
250.0665 41706.8 8
250.0904 41243.2 8
251.0535 25438.1 5
252.05 43755.4 8
252.0616 237209.8 48
253.0564 126917 25
253.0701 247378 50
254.0418 30080.8 6
254.0651 189938.9 38
254.0774 42641.2 8
255.0495 245459.7 49
255.0725 193412.4 39
256.0571 578127.4 117
259.0668 146417.2 29
260.0747 338669.8 68
261.0696 186627.9063 37
261.0827 268709.5 54
262.0776 169533.875 34
262.0906 115388.6 23
263.0618 42206.6 8
263.0851 27580.6 5
263.0984 74126.8 15
265.0571 28575.6 5
267.0725 86532.4 17
268.0572 31205.4 6
268.0802 40120.2 8
269.0653 38826.2 7
270.0729 47789.4 9
271.0678 23821.2 4
273.083 36165.1 7
274.0778 37052.4 7
275.0854 70635.6 14
276.0937 24142.3 4
279.0727 35344.4 7
288.0928 92935.1 18
//
