ACCESSION: MSBNK-Eawag-EQ366605
RECORD_TITLE: Difloxacin; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 4.5 min
AC$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: splash10-0a6r-2390000000-790df0725e0d72ae05b4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.73
53.0386 C4H5+ 1 53.0386 -0.31
54.0339 C3H4N+ 1 54.0338 1.19
55.0417 C3H5N+ 1 55.0417 0.9
55.0543 C4H7+ 1 55.0542 1.15
56.0495 C3H6N+ 1 56.0495 0.79
57.0574 C3H7N+ 1 57.0573 1.22
58.0652 C3H8N+ 1 58.0651 0.76
63.023 C5H3+ 2 63.0229 0.85
65.0386 C5H5+ 2 65.0386 0.98
67.0417 C4H5N+ 1 67.0417 1.04
68.0131 C3H2NO+ 1 68.0131 0.73
68.0494 C4H6N+ 1 68.0495 -0.38
69.0448 C3H5N2+ 1 69.0447 0.95
69.0574 C4H7N+ 1 69.0573 1.87
70.0652 C4H8N+ 1 70.0651 0.49
71.073 C4H9N+ 1 71.073 0.69
72.0808 C4H10N+ 1 72.0808 0.2
75.0229 C6H3+ 2 75.0229 0.05
80.0496 C5H6N+ 1 80.0495 1.68
81.0574 C5H7N+ 1 81.0573 1.47
82.0652 C5H8N+ 1 82.0651 0.42
83.0292 C5H4F+ 2 83.0292 0.3
83.0604 C4H7N2+ 1 83.0604 0.06
83.073 C5H9N+ 1 83.073 0.35
84.0808 C5H10N+ 1 84.0808 0.29
85.076 C4H9N2+ 1 85.076 0.3
85.0887 C5H11N+ 1 85.0886 0.7
89.0386 C7H5+ 2 89.0386 0.49
91.0544 C7H7+ 2 91.0542 1.68
92.0497 C6H6N+ 1 92.0495 2.22
95.0605 C5H7N2+ 1 95.0604 1.53
96.0684 C5H8N2+ 1 96.0682 1.88
97.0761 C5H9N2+ 1 97.076 0.98
98.0839 C5H10N2+ 1 98.0838 0.92
99.0919 C5H11N2+ 1 99.0917 1.97
101.0387 C8H5+ 2 101.0386 0.83
103.0543 C8H7+ 2 103.0542 0.52
104.0496 C7H6N+ 1 104.0495 1.1
105.045 C6H5N2+ 1 105.0447 2.34
107.0292 C7H4F+ 2 107.0292 0.42
108.0371 C7H5F+ 2 108.037 0.74
109.0449 C7H6F+ 2 109.0448 0.78
110.0401 C6H5FN+ 1 110.0401 0.69
113.0398 CH5F2N3O+ 2 113.0395 2.83
114.0341 C8H4N+ 1 114.0338 2.06
115.0543 C9H7+ 2 115.0542 1.07
116.0495 C8H6N+ 1 116.0495 0.55
117.0573 C8H7N+ 1 117.0573 -0.18
117.0699 C9H9+ 2 117.0699 0.37
118.0652 C8H8N+ 1 118.0651 0.63
119.0493 C8H7O+ 2 119.0491 1.25
120.0371 C8H5F+ 2 120.037 0.67
121.0449 C8H6F+ 2 121.0448 1.03
122.0402 C7H5FN+ 1 122.0401 0.95
123.0241 C7H4FO+ 2 123.0241 0.49
123.0354 C6H4FN2+ 1 123.0353 0.55
123.0609 C8H8F+ 1 123.0605 3.54
124.0559 C7H7FN+ 1 124.0557 1.42
128.0496 C9H6N+ 1 128.0495 0.58
129.0448 C8H5N2+ 1 129.0447 0.66
129.0575 C9H7N+ 1 129.0573 1.47
130.0653 C9H8N+ 1 130.0651 1.11
131.0605 C8H7N2+ 1 131.0604 1.19
132.0447 C8H6NO+ 1 132.0444 2.57
133.0449 C9H6F+ 2 133.0448 0.79
134.0402 C8H5FN+ 1 134.0401 0.72
134.0602 C8H8NO+ 1 134.06 0.89
135.0479 C8H6FN+ 1 135.0479 0.23
136.0558 C8H7FN+ 1 136.0557 0.78
137.051 C7H6FN2+ 1 137.051 0.64
137.0637 C8H8FN+ 1 137.0635 1.18
138.0349 C7H5FNO+ 1 138.035 -0.28
140.0498 C10H6N+ 1 140.0495 2.17
141.0576 C10H7N+ 1 141.0573 2.41
142.0653 C10H8N+ 1 142.0651 1.58
143.0606 C9H7N2+ 1 143.0604 1.44
143.0731 C10H9N+ 1 143.073 1.18
144.0447 C9H6NO+ 1 144.0444 1.87
144.0557 C8H6N3+ 1 144.0556 0.6
144.0809 C10H10N+ 1 144.0808 1.07
145.0762 C9H9N2+ 1 145.076 1.07
146.0402 C9H5FN+ 1 146.0401 1
146.0602 C9H8NO+ 1 146.06 0.89
147.024 C9H4FO+ 2 147.0241 -0.4
147.048 C9H6FN+ 1 147.0479 0.69
148.0558 C9H7FN+ 1 148.0557 0.72
149.0396 C4H5F2N3O+ 2 149.0395 0.81
149.0512 C8H6FN2+ 1 149.051 1.39
149.0638 C9H8FN+ 1 149.0635 2.02
150.0352 C8H5FNO+ 1 150.035 1.34
150.0589 C8H7FN2+ 1 150.0588 0.61
150.0715 C9H9FN+ 1 150.0714 0.84
151.0671 C8H8FN2+ 2 151.0666 3.29
152.0508 C8H7FNO+ 1 152.0506 1.13
153.0446 C10H5N2+ 1 153.0447 -0.75
154.04 C9H4N3+ 1 154.04 0.43
154.0654 C11H8N+ 1 154.0651 1.65
155.0605 C10H7N2+ 1 155.0604 0.61
156.0446 C10H6NO+ 1 156.0444 1.41
156.0683 C10H8N2+ 1 156.0682 0.77
156.0809 C11H10N+ 1 156.0808 0.54
157.0453 C11H6F+ 3 157.0448 3.41
157.0761 C10H9N2+ 1 157.076 0.61
157.0888 C11H11N+ 1 157.0886 1.46
158.0401 C10H5FN+ 1 158.0401 0.55
158.0968 C11H12N+ 2 158.0964 2.49
159.0557 C9H7N2O+ 2 159.0553 2.65
159.0919 C10H11N2+ 1 159.0917 1.16
160.0434 C9H5FN2+ 1 160.0431 1.83
160.056 C10H7FN+ 1 160.0557 1.85
161.0511 C9H6FN2+ 1 161.051 0.79
161.0638 C10H8FN+ 1 161.0635 1.75
162.0351 C9H5FNO+ 1 162.035 0.69
162.0463 C13H6+ 2 162.0464 -0.32
162.0714 C10H9FN+ 1 162.0714 0.04
163.0426 C9H6FNO+ 1 163.0428 -1.43
164.0506 C9H7FNO+ 1 164.0506 0.19
165.0828 C9H10FN2+ 2 165.0823 3.13
166.0656 C9H9FNO+ 2 166.0663 -4.09
167.0606 C11H7N2+ 1 167.0604 1.41
167.0732 C12H9N+ 1 167.073 1.67
167.0982 C9H12FN2+ 1 167.0979 1.54
168.0808 C12H10N+ 1 168.0808 0.32
169.0762 C11H9N2+ 1 169.076 0.92
170.0839 C11H10N2+ 1 170.0838 0.41
171.0613 C9H9F2O+ 2 171.0616 -1.92
171.0921 C11H11N2+ 2 171.0917 2.49
172.0557 C11H7FN+ 1 172.0557 -0.2
172.0993 C11H12N2+ 1 172.0995 -0.93
173.051 C10H6FN2+ 1 173.051 0.39
173.1078 C11H13N2+ 2 173.1073 2.57
174.0349 C10H5FNO+ 1 174.035 -0.16
174.0593 C10H7FN2+ 2 174.0588 3.29
175.0668 C10H8FN2+ 1 175.0666 1.07
176.0507 C10H7FNO+ 1 176.0506 0.75
176.0747 C10H9FN2+ 1 176.0744 1.43
176.0872 C11H11FN+ 1 176.087 0.83
177.046 C9H6FN2O+ 1 177.0459 0.92
177.0702 C14H9+ 4 177.0699 1.66
177.0828 C10H10FN2+ 2 177.0823 3.09
178.0661 C10H9FNO+ 1 178.0663 -0.89
179.0612 C12H7N2+ 2 179.0604 4.55
180.0457 C9H7FNO2+ 1 180.0455 0.87
181.0448 C13H6F+ 2 181.0448 -0.25
181.0762 C12H9N2+ 1 181.076 0.86
182.0711 C11H8N3+ 1 182.0713 -1.06
183.061 C13H8F+ 3 183.0605 2.81
183.092 C12H11N2+ 2 183.0917 1.83
184.0559 C12H7FN+ 1 184.0557 1.01
184.0635 C11H8N2O+ 2 184.0631 2.15
185.0513 C11H6FN2+ 2 185.051 1.71
185.1075 C12H13N2+ 1 185.1073 0.89
186.0589 C11H7FN2+ 1 186.0588 0.76
186.0717 C12H9FN+ 2 186.0714 1.64
187.0556 C12H8FO+ 3 187.0554 1.29
187.0666 C11H8FN2+ 1 187.0666 0.04
188.0507 C11H7FNO+ 1 188.0506 0.54
189.0461 C10H6FN2O+ 2 189.0459 1.12
189.0826 C11H10FN2+ 2 189.0823 1.89
190.0653 C14H8N+ 1 190.0651 0.97
191.0982 C11H12FN2+ 2 191.0979 1.71
192.1063 C11H13FN2+ 2 192.1057 2.82
194.0613 C10H9FNO2+ 1 194.0612 0.4
195.048 C13H6FN+ 1 195.0479 0.57
195.0609 C14H8F+ 3 195.0605 2.44
195.0917 C13H11N2+ 1 195.0917 0.33
196.0561 C13H7FN+ 2 196.0557 1.87
196.0997 C13H12N2+ 2 196.0995 1.07
197.0639 C13H8FN+ 2 197.0635 1.73
198.0717 C13H9FN+ 2 198.0714 1.9
200.0427 C13H6F2+ 1 200.0432 -2.34
201.0513 C13H7F2+ 1 201.051 1.53
201.0657 C11H9N2O2+ 1 201.0659 -0.87
202.046 C12H6F2N+ 1 202.0463 -1.49
202.0664 C12H9FNO+ 2 202.0663 0.75
203.0616 C11H8FN2O+ 1 203.0615 0.31
204.0812 C15H10N+ 2 204.0808 1.88
205.077 C11H10FN2O+ 2 205.0772 -0.67
205.1134 C12H14FN2+ 1 205.1136 -0.65
208.0559 C14H7FN+ 2 208.0557 1.04
209.0638 C14H8FN+ 2 209.0635 1.2
210.0716 C14H9FN+ 2 210.0714 1.03
211.0794 C14H10FN+ 2 211.0792 1.05
212.0514 C13H7FNO+ 2 212.0506 3.5
214.0464 C13H6F2N+ 1 214.0463 0.46
214.0588 C14H8F2+ 1 214.0589 -0.36
214.0675 C10H10F2NO2+ 1 214.0674 0.23
215.0542 C13H7F2N+ 1 215.0541 0.62
215.067 C14H9F2+ 1 215.0667 1.43
216.0619 C13H8F2N+ 1 216.0619 -0.01
219.0568 C11H8FN2O2+ 2 219.0564 1.77
220.0564 C15H7FN+ 2 220.0557 3.25
221.0531 C11H7F2N2O+ 1 221.0521 4.68
221.0631 C15H8FN+ 1 221.0635 -2.12
221.073 C8H11F2N2O3+ 2 221.0732 -1.15
222.0599 C11H8F2N2O+ 2 222.0599 -0.18
222.0715 C15H9FN+ 2 222.0714 0.84
223.067 C14H8FN2+ 2 223.0666 1.6
223.0795 C15H10FN+ 2 223.0792 1.35
224.0748 C14H9FN2+ 2 224.0744 1.79
224.0874 C15H11FN+ 2 224.087 1.63
225.0824 C14H10FN2+ 2 225.0823 0.79
226.0464 C14H6F2N+ 1 226.0463 0.43
227.0543 C14H7F2N+ 1 227.0541 0.72
228.0622 C14H8F2N+ 1 228.0619 1.09
229.0698 C14H9F2N+ 1 229.0698 0.23
230.0413 C13H6F2NO+ 1 230.0412 0.62
230.0656 C13H8F2N2+ 1 230.065 2.45
230.0766 C14H10F2N+ 1 230.0776 -4.44
231.0492 C13H7F2NO+ 1 231.049 0.9
231.0734 C13H9F2N2+ 1 231.0728 2.59
231.0921 C16H11N2+ 2 231.0917 2.01
233.0634 C16H8FN+ 1 233.0635 -0.42
234.059 C15H7FN2+ 2 234.0588 1.03
234.0718 C16H9FN+ 2 234.0714 1.86
235.0671 C15H8FN2+ 2 235.0666 2.11
235.0796 C16H10FN+ 2 235.0792 1.79
236.0508 C15H7FNO+ 2 236.0506 0.81
236.0621 C19H8+ 4 236.0621 0.12
236.0748 C15H9FN2+ 2 236.0744 1.49
236.0872 C16H11FN+ 2 236.087 0.87
237.0589 C15H8FNO+ 2 237.0584 2.05
237.0825 C15H10FN2+ 2 237.0823 1.25
237.0948 C16H12FN+ 2 237.0948 -0.12
238.047 C15H6F2N+ 1 238.0463 3.18
238.0666 C15H9FNO+ 2 238.0663 1.43
238.0901 C15H11FN2+ 2 238.0901 -0.03
239.0541 C15H7F2N+ 1 239.0541 -0.11
239.0744 C15H10FNO+ 2 239.0741 1.32
240.0621 C15H8F2N+ 1 240.0619 0.62
241.0577 C14H7F2N2+ 1 241.0572 2.32
241.0697 C15H9F2N+ 1 241.0698 -0.11
242.0655 C14H8F2N2+ 1 242.065 1.96
242.0774 C15H10F2N+ 1 242.0776 -0.55
243.073 C14H9F2N2+ 1 243.0728 0.82
243.0921 C17H11N2+ 2 243.0917 1.91
244.0567 C14H8F2NO+ 2 244.0568 -0.44
244.0811 C14H10F2N2+ 1 244.0807 1.78
244.1006 C17H12N2+ 3 244.0995 4.55
245.0646 C14H9F2NO+ 2 245.0647 -0.42
246.0723 C17H9FN+ 2 246.0714 3.8
247.067 C16H8FN2+ 2 247.0666 1.57
247.0782 C17H10FN+ 1 247.0792 -3.88
248.0623 C20H8+ 4 248.0621 0.96
248.0748 C16H9FN2+ 2 248.0744 1.34
248.0874 C17H11FN+ 2 248.087 1.68
249.07 C20H9+ 4 249.0699 0.54
249.0823 C16H10FN2+ 2 249.0823 0.35
250.0781 C20H10+ 4 250.0777 1.67
250.0902 C16H11FN2+ 2 250.0901 0.33
251.0745 C16H10FNO+ 2 251.0741 1.82
251.0858 C20H11+ 4 251.0855 1.25
251.0977 C16H12FN2+ 1 251.0979 -0.61
252.0822 C16H11FNO+ 2 252.0819 1.31
252.1062 C16H13FN2+ 2 252.1057 1.83
253.0574 C15H7F2N2+ 1 253.0572 0.94
253.069 C16H9F2N+ 1 253.0698 -3.11
254.0413 C15H6F2NO+ 2 254.0412 0.45
254.065 C15H8F2N2+ 1 254.065 0.13
254.0781 C16H10F2N+ 1 254.0776 2.23
255.0496 C15H7F2NO+ 1 255.049 2.15
255.0731 C15H9F2N2+ 1 255.0728 1.13
255.0859 C16H11F2N+ 1 255.0854 2.05
256.0571 C15H8F2NO+ 1 256.0568 0.99
256.0806 C15H10F2N2+ 1 256.0807 -0.1
257.0648 C15H9F2NO+ 1 257.0647 0.69
258.0724 C15H10F2NO+ 2 258.0725 -0.3
259.0443 C14H7F2NO2+ 1 259.0439 1.48
259.087 C17H11N2O+ 2 259.0866 1.39
260.0747 C17H9FN2+ 2 260.0744 1.12
261.0824 C17H10FN2+ 2 261.0823 0.72
262.0778 C21H10+ 4 262.0777 0.26
262.0906 C17H11FN2+ 2 262.0901 1.84
263.0618 C13H9F2N2O2+ 2 263.0627 -3.19
263.0855 C21H11+ 4 263.0855 0.01
263.0985 C17H12FN2+ 2 263.0979 2.15
264.0459 C16H7FNO2+ 2 264.0455 1.47
264.0694 C16H9FN2O+ 3 264.0693 0.18
264.0933 C21H12+ 4 264.0934 -0.27
264.1063 C17H13FN2+ 2 264.1057 2.09
265.0776 C16H10FN2O+ 2 265.0772 1.63
265.1139 C17H14FN2+ 2 265.1136 1.23
267.0728 C16H9F2N2+ 1 267.0728 -0.08
268.0573 C16H8F2NO+ 1 268.0568 1.5
268.0808 C16H10F2N2+ 1 268.0807 0.35
269.0887 C16H11F2N2+ 1 269.0885 0.78
270.0597 C15H8F2N2O+ 2 270.0599 -0.71
270.0728 C16H10F2NO+ 1 270.0725 1.2
270.0958 C16H12F2N2+ 1 270.0963 -1.87
271.0673 C15H9F2N2O+ 2 271.0677 -1.64
271.0805 C16H11F2NO+ 2 271.0803 0.58
272.0754 C15H10F2N2O+ 2 272.0756 -0.44
272.0886 C16H12F2NO+ 1 272.0881 1.56
273.0832 C15H11F2N2O+ 2 273.0834 -0.83
274.0777 C17H9FN3+ 3 274.0775 0.65
274.0904 C18H11FN2+ 2 274.0901 1.32
275.086 C17H10FN3+ 3 275.0853 2.52
275.0979 C18H12FN2+ 2 275.0979 0.06
276.0697 C17H9FN2O+ 2 276.0693 1.37
276.0931 C17H11FN3+ 3 276.0932 -0.08
277.0647 C19H7N3+ 5 277.0634 4.48
277.0776 C17H10FN2O+ 2 277.0772 1.56
277.1013 C17H12FN3+ 3 277.101 1.2
277.1143 C15H15F2N2O+ 2 277.1147 -1.39
278.0724 C16H9FN3O+ 5 278.0724 -0.13
278.0854 C17H11FN2O+ 2 278.085 1.5
278.1087 C17H13FN3+ 2 278.1088 -0.47
279.0931 C17H12FN2O+ 3 279.0928 0.83
280.0808 C17H10F2N2+ 1 280.0807 0.66
280.124 C17H15FN3+ 1 280.1245 -1.65
281.0887 C17H11F2N2+ 1 281.0885 0.64
282.0363 C16H6F2NO2+ 2 282.0361 0.63
282.0566 C16H9FNO3+ 1 282.0561 1.6
282.0729 C17H10F2NO+ 1 282.0725 1.46
282.0959 C17H12F2N2+ 1 282.0963 -1.58
283.0679 C16H9F2N2O+ 2 283.0677 0.47
283.104 C17H13F2N2+ 1 283.1041 -0.53
284.0523 C16H8F2NO2+ 1 284.0518 1.97
284.0755 C16H10F2N2O+ 2 284.0756 -0.32
285.0836 C16H11F2N2O+ 2 285.0834 0.72
287.039 C15H7F2NO3+ 2 287.0389 0.48
288.0942 C18H11FN3+ 3 288.0932 3.53
289.0547 C15H9F2NO3+ 2 289.0545 0.72
289.0776 C18H10FN2O+ 2 289.0772 1.5
289.1014 C18H12FN3+ 3 289.101 1.57
290.073 C17H9FN3O+ 3 290.0724 1.87
290.1088 C18H13FN3+ 3 290.1088 0.06
291.0804 C17H10FN3O+ 4 291.0802 0.68
291.0937 C15H13F2N2O2+ 2 291.094 -1.07
291.1166 C18H14FN3+ 3 291.1166 -0.09
292.0886 C17H11FN3O+ 3 292.0881 1.79
292.1245 C18H15FN3+ 3 292.1245 0.3
293.0724 C17H10FN2O2+ 3 293.0721 1.05
293.0949 C20H11N3+ 2 293.0947 0.45
293.1094 C15H15F2N2O2+ 2 293.1096 -0.82
296.0764 C17H10F2N2O+ 1 296.0756 2.87
297.0835 C17H11F2N2O+ 2 297.0834 0.45
299.0993 C17H13F2N2O+ 2 299.099 0.82
302.0625 C16H10F2NO3+ 2 302.0623 0.54
303.0934 C19H12FN2O+ 2 303.0928 1.82
304.0877 C18H11FN3O+ 3 304.0881 -1.11
304.1243 C19H15FN3+ 3 304.1245 -0.53
305.0722 C18H10FN2O2+ 3 305.0721 0.29
305.1323 C19H16FN3+ 3 305.1323 0.14
306.0675 C17H9FN3O2+ 4 306.0673 0.45
306.1038 C18H13FN3O+ 4 306.1037 0.34
306.1402 C19H17FN3+ 3 306.1401 0.42
309.0837 C18H11F2N2O+ 2 309.0834 1.11
310.0786 C17H10F2N3O+ 3 310.0786 -0.08
311.063 C17H9F2N2O2+ 2 311.0627 1.19
311.0857 C20H10FN3+ 2 311.0853 1.3
311.123 C18H15F2N3+ 2 311.1229 0.34
313.0797 C17H11F2N2O2+ 1 313.0783 4.5
315.0703 C17H11F2NO3+ 2 315.0702 0.47
318.0675 C18H9FN3O2+ 4 318.0673 0.63
318.1036 C19H13FN3O+ 3 318.1037 -0.27
319.0745 C21H9N3O+ 2 319.074 1.4
320.1197 C19H15FN3O+ 3 320.1194 0.92
323.0832 C18H12FN2O3+ 1 323.0826 1.59
324.0938 C18H12F2N3O+ 2 324.0943 -1.65
325.0796 C18H11F2N2O2+ 1 325.0783 3.87
325.0975 C18H14FN2O3+ 2 325.0983 -2.42
329.0732 C17H11F2N2O3+ 2 329.0732 -0.08
332.0841 C16H12F2N3O3+ 3 332.0841 -0.07
332.12 C17H16F2N3O2+ 2 332.1205 -1.47
334.0985 C19H13FN3O2+ 3 334.0986 -0.36
335.0837 C19H12FN2O3+ 1 335.0826 3.08
336.0782 C18H11FN3O3+ 2 336.0779 0.85
338.0739 C21H9FN3O+ 3 338.0724 4.36
338.1091 C19H14F2N3O+ 1 338.1099 -2.41
338.1469 C20H18F2N3+ 1 338.1463 1.71
339.0814 C18H11F2N3O2+ 3 339.0814 0.05
339.119 C19H15F2N3O+ 2 339.1178 3.6
343.0892 C18H13F2N2O3+ 2 343.0889 0.8
346.0982 C20H13FN3O2+ 2 346.0986 -1.36
352.0899 C19H12F2N3O2+ 2 352.0892 1.88
400.1454 C21H20F2N3O3+ 1 400.1467 -3.31
PK$NUM_PEAK: 384
PK$PEAK: m/z int. rel.int.
53.0022 44167.8 6
53.0386 20310.7 2
54.0339 83175.6 11
55.0417 22242.1 3
55.0543 26737.3 3
56.0495 1503079.8 213
57.0574 300473.2 42
58.0652 7032814 999
63.023 25007.9 3
65.0386 45938.2 6
67.0417 217102.4 30
68.0131 88484.7 12
68.0494 141302.2 20
69.0448 21439.7 3
69.0574 23142.8 3
70.0652 5532270.5 785
71.073 321268.2 45
72.0808 1080286.2 153
75.0229 50238.3 7
80.0496 43210.9 6
81.0574 25285.7 3
82.0652 2208091 313
83.0292 178783.2 25
83.0604 470776.9 66
83.073 102998.3 14
84.0808 225381 32
85.076 196359 27
85.0887 39545.1 5
89.0386 596776.4 84
91.0544 40342.4 5
92.0497 42533.6 6
95.0605 39213.9 5
96.0684 29754.3 4
97.0761 896011.1 127
98.0839 313018.2 44
99.0919 112384.3 15
101.0387 34880 4
103.0543 235422.6 33
104.0496 92433.2 13
105.045 29398.2 4
107.0292 548726.3 77
108.0371 115399.6 16
109.0449 1308222.6 185
110.0401 310222.2 44
113.0398 48858.7 6
114.0341 34604.9 4
115.0543 432685.8 61
116.0495 737110.8 104
117.0573 329071.6 46
117.0699 40008.7 5
118.0652 106687.6 15
119.0493 45202.8 6
120.0371 33477.8 4
121.0449 505652.7 71
122.0402 438119.1 62
123.0241 193755.7 27
123.0354 245032.4 34
123.0609 29322.5 4
124.0559 135675 19
128.0496 1711393.8 243
129.0448 332759.5 47
129.0575 156713 22
130.0653 651832.2 92
131.0605 163448.1 23
132.0447 20503.4 2
133.0449 466540.7 66
134.0402 1277698 181
134.0602 519155.2 73
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137.051 25851.7 3
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138.0349 161331.2 22
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143.0606 33574.9 4
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145.0762 34092.1 4
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146.0602 36699.7 5
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148.0558 3121373 443
149.0396 42244.3 6
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153.0446 27616.3 3
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155.0605 1774642.9 252
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157.0453 32036.5 4
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157.0888 133019.3 18
158.0401 346574.2 49
158.0968 41780.7 5
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160.0434 272194.2 38
160.056 129987.9 18
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163.0426 23592.4 3
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165.0828 91567.2 13
166.0656 32966 4
167.0606 83925.5 11
167.0732 47059.6 6
167.0982 30261.7 4
168.0808 34941.3 4
169.0762 263380.2 37
170.0839 299519.4 42
171.0613 22031.3 3
171.0921 24445 3
172.0557 27259.3 3
172.0993 73393.4 10
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173.1078 43843.5 6
174.0349 28521.4 4
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175.0668 837317.2 118
176.0507 354233.2 50
176.0747 29861.5 4
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177.046 49220.2 6
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178.0661 25329 3
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180.0457 1120754.6 159
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181.0762 194961.8 27
182.0711 24290.8 3
183.061 945583.2 134
183.092 84738.3 12
184.0559 292803.3 41
184.0635 100398.5 14
185.0513 273839.2 38
185.1075 2981972.8 423
186.0589 379117.4 53
186.0717 114505.6 16
187.0556 21664.5 3
187.0666 82447.2 11
188.0507 93940.3 13
189.0461 45813 6
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190.0653 333243.7 47
191.0982 132032 18
192.1063 41619.6 5
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195.048 93069 13
195.0609 44657.8 6
195.0917 158502.9 22
196.0561 169876.3 24
196.0997 659746.2 93
197.0639 34922.8 4
198.0717 314327.9 44
200.0427 36057 5
201.0513 1117311.1 158
201.0657 498677 70
202.046 141634.1 20
202.0664 23565.5 3
203.0616 1189269.4 168
204.0812 213341.9 30
205.077 46938.3 6
205.1134 73314.6 10
207.0584 130785.6797 18
208.0559 1144998.1 162
209.0638 2816144.5 400
210.0716 829900.2 117
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212.0514 40528 5
214.0464 141352.1 20
214.0588 93291 13
214.0675 33243.5 4
215.0542 100427.7 14
215.067 113453.8 16
216.0619 420623.6 59
219.0568 148565.9 21
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221.0531 34352.3 4
221.0631 217118 30
221.073 168717.7 23
222.0599 96455.1 13
222.0715 1824681.4 259
223.067 984529.1 139
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224.0748 225798.1 32
224.0874 703441.4 99
225.0824 392522.8 55
226.0464 386651.7 54
227.0543 3092621.8 439
228.0622 1747426.6 248
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236.0748 678311.1 96
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240.0621 1678830 238
241.0577 122499.3 17
241.0697 1851790.1 263
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256.0571 4761783 676
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279.0931 2405162 341
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282.0959 44261.3 6
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288.0942 37279.7 5
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400.1454 43472.6 6
//
