ACCESSION: MSBNK-Eawag-EQ362005
RECORD_TITLE: Sarafloxacin; 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 3620
CH$NAME: Sarafloxacin
CH$NAME: 6-fluoro-1-(4-fluorophenyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H17F2N3O3
CH$EXACT_MASS: 385.12380
CH$SMILES: C1CN(CCN1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)F
CH$IUPAC: InChI=1S/C20H17F2N3O3/c21-12-1-3-13(4-2-12)25-11-15(20(27)28)19(26)14-9-16(22)18(10-17(14)25)24-7-5-23-6-8-24/h1-4,9-11,23H,5-8H2,(H,27,28)
CH$LINK: CAS
98105-99-8
CH$LINK: PUBCHEM
CID:56208
CH$LINK: INCHIKEY
XBHBWNFJWIASRO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
50727
CH$LINK: COMPTOX
DTXSID8048494
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 4.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 386.1304
MS$FOCUSED_ION: PRECURSOR_M/Z 386.1311
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$SPLASH: splash10-0a4j-0490000000-6e43540b7935c936fc98
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.21
53.0386 C4H5+ 1 53.0386 0.06
54.0338 C3H4N+ 1 54.0338 -0.84
55.0179 C3H3O+ 1 55.0178 0.71
56.0495 C3H6N+ 1 56.0495 0.26
57.0573 C3H7N+ 1 57.0573 -0.36
58.0651 C3H8N+ 1 58.0651 0.07
63.0229 C5H3+ 2 63.0229 -1.06
65.0386 C5H5+ 2 65.0386 -0.41
68.013 C3H2NO+ 1 68.0131 -0.88
68.0494 C4H6N+ 1 68.0495 -0.38
69.0448 C3H5N2+ 1 69.0447 1.38
70.0651 C4H8N+ 1 70.0651 -0.22
71.0603 C3H7N2+ 1 71.0604 -0.91
77.0385 C6H5+ 2 77.0386 -0.86
80.0494 C5H6N+ 1 80.0495 -1.57
83.0291 C5H4F+ 2 83.0292 -0.18
83.0603 C4H7N2+ 1 83.0604 -0.66
84.0682 C4H8N2+ 1 84.0682 0.48
85.0759 C4H9N2+ 1 85.076 -1
89.0385 C7H5+ 2 89.0386 -0.41
90.0338 C6H4N+ 1 90.0338 0.05
90.0463 C7H6+ 2 90.0464 -0.91
91.0543 C7H7+ 2 91.0542 0.48
92.0496 C6H6N+ 1 92.0495 1.03
94.0651 C6H8N+ 1 94.0651 -0.49
95.0492 C6H7O+ 2 95.0491 0.3
97.0447 C6H6F+ 2 97.0448 -0.98
98.04 C5H5FN+ 1 98.0401 -0.85
102.0464 C8H6+ 2 102.0464 -0.41
103.0542 C8H7+ 2 103.0542 0.23
104.0495 C7H6N+ 1 104.0495 0.04
105.0448 C6H5N2+ 1 105.0447 1.19
107.0292 C7H4F+ 2 107.0292 0.52
108.0244 C6H3FN+ 1 108.0244 -0.13
108.037 C7H5F+ 2 108.037 -0.09
109.0448 C7H6F+ 2 109.0448 0.32
110.04 C6H5FN+ 1 110.0401 -0.22
111.0476 C6H6FN+ 1 111.0479 -2.24
113.0397 C6H6FO+ 2 113.0397 -0.44
114.0339 C8H4N+ 1 114.0338 0.48
115.0416 C8H5N+ 1 115.0417 -0.27
115.0542 C9H7+ 2 115.0542 0.2
116.0495 C8H6N+ 1 116.0495 -0.05
117.0573 C8H7N+ 1 117.0573 0.08
118.0287 C7H4NO+ 1 118.0287 -0.68
118.065 C8H8N+ 1 118.0651 -1.15
119.0493 C8H7O+ 2 119.0491 1.08
120.037 C8H5F+ 2 120.037 0.58
121.0448 C8H6F+ 2 121.0448 0.13
122.0401 C7H5FN+ 1 122.0401 0.13
123.0241 C7H4FO+ 2 123.0241 0.17
123.0353 C6H4FN2+ 1 123.0353 0.06
123.0479 C7H6FN+ 1 123.0479 0.01
123.0606 C8H8F+ 2 123.0605 0.85
124.0556 C7H7FN+ 1 124.0557 -0.68
127.0543 C10H7+ 2 127.0542 0.26
128.0495 C9H6N+ 1 128.0495 0.11
129.0448 C8H5N2+ 1 129.0447 0.27
129.0573 C9H7N+ 1 129.0573 0.07
130.0651 C9H8N+ 1 130.0651 0.19
131.0604 C8H7N2+ 1 131.0604 0.35
132.0241 C8H3FN+ 1 132.0244 -2
132.0442 C8H6NO+ 1 132.0444 -1.82
133.0448 C9H6F+ 2 133.0448 0.11
134.0401 C8H5FN+ 1 134.0401 0.2
134.06 C8H8NO+ 1 134.06 0.07
135.0479 C8H6FN+ 1 135.0479 -0.14
136.0558 C8H7FN+ 1 136.0557 0.49
137.051 C7H6FN2+ 1 137.051 0.27
137.0636 C8H8FN+ 1 137.0635 0.3
138.035 C7H5FNO+ 1 138.035 0.01
138.0714 C8H9FN+ 1 138.0714 0.55
140.0496 C10H6N+ 1 140.0495 0.67
141.0448 C9H5N2+ 1 141.0447 0.25
141.0575 C10H7N+ 1 141.0573 1.13
142.0526 C9H6N2+ 1 142.0525 0.43
142.0651 C10H8N+ 1 142.0651 0.1
143.0604 C9H7N2+ 1 143.0604 0.25
143.073 C10H9N+ 1 143.073 0.13
144.0443 C9H6NO+ 1 144.0444 -0.63
144.0556 C8H6N3+ 1 144.0556 0.04
144.0682 C9H8N2+ 1 144.0682 0.07
144.0808 C10H10N+ 1 144.0808 0.17
145.0763 C9H9N2+ 1 145.076 1.76
146.0401 C9H5FN+ 1 146.0401 0.25
146.0602 C9H8NO+ 1 146.06 0.82
147.0241 C9H4FO+ 2 147.0241 -0.06
147.0479 C9H6FN+ 1 147.0479 0.01
148.0557 C9H7FN+ 1 148.0557 0.11
149.0397 C4H5F2N3O+ 2 149.0395 1.01
149.0511 C8H6FN2+ 1 149.051 0.72
149.0635 C9H8FN+ 1 149.0635 -0.26
150.0351 C8H5FNO+ 1 150.035 0.88
150.0589 C8H7FN2+ 1 150.0588 0.55
150.0713 C9H9FN+ 1 150.0714 -0.43
151.0426 C8H6FNO+ 1 151.0428 -1.61
151.0667 C8H8FN2+ 1 151.0666 0.58
152.0507 C8H7FNO+ 1 152.0506 0.4
153.0447 C10H5N2+ 1 153.0447 -0.03
154.0655 C11H8N+ 2 154.0651 2.69
155.0604 C10H7N2+ 1 155.0604 0.23
156.0444 C10H6NO+ 1 156.0444 0.32
156.0551 C9H6N3+ 1 156.0556 -3.48
156.0683 C10H8N2+ 1 156.0682 0.39
157.045 C11H6F+ 2 157.0448 1.37
157.0762 C10H9N2+ 1 157.076 1.12
158.0402 C10H5FN+ 1 158.0401 0.86
158.0597 C10H8NO+ 1 158.06 -2.09
158.0839 C10H10N2+ 1 158.0838 0.63
159.0486 C10H6FN+ 2 159.0479 4.72
159.0553 C9H7N2O+ 1 159.0553 0.26
159.0918 C10H11N2+ 1 159.0917 0.66
160.0433 C9H5FN2+ 1 160.0431 0.76
160.0557 C10H7FN+ 1 160.0557 -0.02
161.0511 C9H6FN2+ 1 161.051 0.79
161.0635 C10H8FN+ 1 161.0635 -0.06
162.0351 C9H5FNO+ 1 162.035 0.75
162.0461 C8H5FN3+ 2 162.0462 -0.5
162.0714 C10H9FN+ 1 162.0714 0.41
163.0427 C9H6FNO+ 1 163.0428 -0.82
163.0667 C9H8FN2+ 1 163.0666 0.84
164.0506 C9H7FNO+ 1 164.0506 0.01
165.0709 C5H9F2N3O+ 2 165.0708 0.24
166.0659 C9H9FNO+ 2 166.0663 -1.92
167.0606 C11H7N2+ 1 167.0604 1.47
168.0445 C11H6NO+ 1 168.0444 0.83
168.0558 C10H6N3+ 1 168.0556 0.99
168.0685 C11H8N2+ 1 168.0682 1.55
169.076 C11H9N2+ 1 169.076 0.09
170.0716 C10H8N3+ 1 170.0713 1.62
170.0841 C11H10N2+ 1 170.0838 1.47
171.0917 C11H11N2+ 1 171.0917 0.09
172.0557 C11H7FN+ 1 172.0557 0.04
173.051 C10H6FN2+ 1 173.051 0.39
174.0589 C10H7FN2+ 1 174.0588 0.76
175.0667 C10H8FN2+ 1 175.0666 0.38
176.0506 C10H7FNO+ 1 176.0506 0.07
176.0745 C10H9FN2+ 1 176.0744 0.41
177.0462 C9H6FN2O+ 2 177.0459 1.88
177.0699 C14H9+ 3 177.0699 0.36
177.0822 C10H10FN2+ 1 177.0823 -0.24
178.0535 C9H7FN2O+ 1 178.0537 -1.14
178.0658 C13H8N+ 2 178.0651 3.67
179.0614 C9H8FN2O+ 1 179.0615 -0.82
180.0456 C9H7FNO2+ 1 180.0455 0.37
181.0449 C13H6F+ 2 181.0448 0.42
182.0526 C13H7F+ 2 182.0526 -0.22
182.0713 C11H8N3+ 1 182.0713 0.03
182.0839 C12H10N2+ 1 182.0838 0.55
183.0608 C13H8F+ 3 183.0605 1.99
184.0557 C12H7FN+ 1 184.0557 -0.08
184.0634 C11H8N2O+ 2 184.0631 1.72
185.0511 C11H6FN2+ 1 185.051 0.63
185.0637 C12H8FN+ 2 185.0635 1.19
185.071 C11H9N2O+ 1 185.0709 0.44
186.0475 C12H7FO+ 2 186.0475 -0.35
186.0588 C11H7FN2+ 1 186.0588 0.33
186.0717 C12H9FN+ 2 186.0714 1.81
187.0668 C11H8FN2+ 1 187.0666 1.11
188.0431 C12H6F2+ 1 188.0432 -0.47
188.0506 C11H7FNO+ 1 188.0506 -0.05
188.0742 C11H9FN2+ 1 188.0744 -1.21
189.0455 C10H6FN2O+ 2 189.0459 -2.16
189.0823 C11H10FN2+ 1 189.0823 0.2
190.0652 C14H8N+ 1 190.0651 0.5
191.0613 C10H8FN2O+ 1 191.0615 -0.98
191.0734 C14H9N+ 2 191.073 2.09
191.098 C11H12FN2+ 1 191.0979 0.72
192.0455 C10H7FNO2+ 1 192.0455 -0.28
194.061 C10H9FNO2+ 2 194.0612 -1
195.048 C13H6FN+ 1 195.0479 0.83
195.0568 C9H8FN2O2+ 2 195.0564 1.73
196.0558 C13H7FN+ 1 196.0557 0.44
196.0685 C14H9F+ 3 196.0683 1.22
196.0866 C12H10N3+ 1 196.0869 -1.4
197.0512 C12H6FN2+ 2 197.051 1.05
197.0633 C13H8FN+ 1 197.0635 -1.06
197.0761 C14H10F+ 2 197.0761 0.18
198.0726 C10H10F2NO+ 1 198.0725 0.27
200.0427 C13H6F2+ 1 200.0432 -2.69
201.0511 C13H7F2+ 1 201.051 0.23
201.0654 C11H9N2O2+ 1 201.0659 -2.06
202.046 C12H6F2N+ 1 202.0463 -1.35
202.0541 C11H7FN2O+ 2 202.0537 1.87
203.0616 C11H8FN2O+ 1 203.0615 0.16
204.0375 C12H6F2O+ 3 204.0381 -3.1
204.0457 C11H7FNO2+ 2 204.0455 1.06
204.0616 C12H8F2N+ 1 204.0619 -1.63
204.0709 C8H10F2N2O2+ 1 204.0705 1.98
204.0808 C15H10N+ 1 204.0808 0.31
205.0769 C11H10FN2O+ 2 205.0772 -1.35
207.0474 C14H6FN+ 1 207.0479 -2.46
207.0574 C7H9F2N2O3+ 2 207.0576 -0.85
208.0558 C14H7FN+ 1 208.0557 0.41
209.0637 C14H8FN+ 2 209.0635 0.63
210.0715 C14H9FN+ 2 210.0714 0.5
211.0792 C14H10FN+ 1 211.0792 0.19
212.0505 C13H7FNO+ 2 212.0506 -0.46
214.046 C13H6F2N+ 1 214.0463 -1.36
214.0574 C6H8N5O4+ 1 214.0571 1.59
214.066 C13H9FNO+ 2 214.0663 -1.11
215.0531 C13H7F2N+ 1 215.0541 -4.87
216.0619 C13H8F2N+ 1 216.0619 -0.29
217.0775 C12H10FN2O+ 2 217.0772 1.62
219.0565 C11H8FN2O2+ 1 219.0564 0.17
220.0561 C15H7FN+ 2 220.0557 1.8
221.0631 C15H8FN+ 1 221.0635 -2.03
221.0724 C11H10FN2O2+ 2 221.0721 1.39
222.0714 C15H9FN+ 2 222.0714 0.3
223.0668 C14H8FN2+ 2 223.0666 0.88
223.0793 C15H10FN+ 2 223.0792 0.32
224.0513 C11H8F2NO2+ 2 224.0518 -2.15
224.0746 C14H9FN2+ 2 224.0744 0.95
224.0872 C15H11FN+ 2 224.087 0.74
225.0822 C14H10FN2+ 1 225.0823 -0.37
226.0464 C14H6F2N+ 1 226.0463 0.61
226.0662 C14H9FNO+ 2 226.0663 -0.44
226.0894 C14H11FN2+ 1 226.0901 -3.04
227.0542 C14H7F2N+ 1 227.0541 0.5
228.062 C14H8F2N+ 1 228.0619 0.52
229.0698 C14H9F2N+ 1 229.0698 0.1
230.0403 C13H6F2NO+ 2 230.0412 -3.68
230.0652 C13H8F2N2+ 1 230.065 0.67
230.0777 C14H10F2N+ 1 230.0776 0.34
231.0487 C13H7F2NO+ 2 231.049 -1.22
231.0732 C13H9F2N2+ 1 231.0728 1.6
231.0914 C16H11N2+ 1 231.0917 -1.02
232.0566 C16H7FN+ 2 232.0557 3.9
233.0636 C16H8FN+ 2 233.0635 0.31
234.0587 C15H7FN2+ 1 234.0588 -0.46
234.0716 C16H9FN+ 2 234.0714 1.09
235.0667 C15H8FN2+ 2 235.0666 0.41
235.0795 C16H10FN+ 2 235.0792 1.24
236.0517 C12H8F2NO2+ 2 236.0518 -0.22
236.0623 C19H8+ 4 236.0621 1.09
236.0746 C15H9FN2+ 2 236.0744 0.56
236.087 C16H11FN+ 2 236.087 0.07
237.0589 C15H8FNO+ 2 237.0584 1.8
237.0823 C15H10FN2+ 2 237.0823 0.32
238.0464 C15H6F2N+ 1 238.0463 0.37
238.0665 C15H9FNO+ 2 238.0663 1.1
239.0539 C15H7F2N+ 1 239.0541 -0.95
239.0973 C15H12FN2+ 1 239.0979 -2.61
240.062 C15H8F2N+ 1 240.0619 0.12
240.0821 C15H11FNO+ 2 240.0819 0.71
241.0571 C14H7F2N2+ 1 241.0572 -0.29
241.07 C15H9F2N+ 1 241.0698 0.84
242.0651 C14H8F2N2+ 1 242.065 0.43
242.0777 C15H10F2N+ 1 242.0776 0.53
243.0725 C14H9F2N2+ 1 243.0728 -1.44
244.0566 C14H8F2NO+ 2 244.0568 -1.05
244.0806 C14H10F2N2+ 1 244.0807 -0.39
245.0648 C14H9F2NO+ 1 245.0647 0.56
246.0601 C13H8F2N2O+ 1 246.0599 0.57
246.0727 C14H10F2NO+ 1 246.0725 0.79
246.0964 C14H12F2N2+ 1 246.0963 0.26
247.0667 C16H8FN2+ 2 247.0666 0.43
248.0745 C16H9FN2+ 2 248.0744 0.17
248.0871 C17H11FN+ 2 248.087 0.27
249.0698 C20H9+ 4 249.0699 -0.31
249.0822 C16H10FN2+ 2 249.0823 -0.25
250.0668 C16H9FNO+ 2 250.0663 1.93
250.0901 C16H11FN2+ 2 250.0901 0.01
251.0619 C12H9F2N2O2+ 2 251.0627 -2.91
251.0741 C16H10FNO+ 3 251.0741 -0.05
251.0856 C20H11+ 4 251.0855 0.17
251.0981 C16H12FN2+ 2 251.0979 0.9
252.0693 C15H9FN2O+ 3 252.0693 0.03
252.0821 C16H11FNO+ 2 252.0819 0.64
252.0934 C20H12+ 4 252.0934 0.27
253.0561 C15H7F2N2+ 1 253.0572 -4.11
253.0699 C16H9F2N+ 1 253.0698 0.64
254.0411 C15H6F2NO+ 2 254.0412 -0.58
254.065 C15H8F2N2+ 1 254.065 0.09
254.0778 C16H10F2N+ 1 254.0776 0.78
255.0494 C15H7F2NO+ 1 255.049 1.6
255.0729 C15H9F2N2+ 1 255.0728 0.35
256.057 C15H8F2NO+ 2 256.0568 0.48
256.0782 C12H12F2NO3+ 1 256.078 0.8
257.0647 C15H9F2NO+ 2 257.0647 0.23
257.0869 C12H13F2NO3+ 1 257.0858 4.2
258.0724 C15H10F2NO+ 2 258.0725 -0.3
259.0441 C14H7F2NO2+ 1 259.0439 0.79
259.0675 C14H9F2N2O+ 2 259.0677 -1.14
259.0864 C17H11N2O+ 1 259.0866 -0.62
260.0747 C17H9FN2+ 2 260.0744 1.12
261.0697 C16H8FN3+ 2 261.0697 -0.1
261.0822 C17H10FN2+ 2 261.0823 -0.2
262.0656 C20H8N+ 2 262.0651 1.92
262.0774 C16H9FN3+ 2 262.0775 -0.35
262.0905 C17H11FN2+ 2 262.0901 1.5
263.0617 C16H8FN2O+ 2 263.0615 0.77
263.0854 C16H10FN3+ 2 263.0853 0.09
263.0982 C17H12FN2+ 2 263.0979 1.2
264.0933 C16H11FN3+ 3 264.0932 0.6
264.1058 C17H13FN2+ 2 264.1057 0.39
265.0565 C16H7F2N2+ 1 265.0572 -2.42
265.0775 C16H10FN2O+ 2 265.0772 1.4
265.101 C16H12FN3+ 3 265.101 0.12
265.1138 C17H14FN2+ 2 265.1136 0.78
266.1092 C16H13FN3+ 3 266.1088 1.57
267.0731 C16H9F2N2+ 1 267.0728 1.08
267.0931 C16H12FN2O+ 2 267.0928 0.98
268.0576 C16H8F2NO+ 1 268.0568 2.88
268.0804 C16H10F2N2+ 1 268.0807 -1.14
269.0885 C16H11F2N2+ 1 269.0885 0.22
270.0595 C15H8F2N2O+ 2 270.0599 -1.48
270.0727 C16H10F2NO+ 2 270.0725 0.75
270.0963 C16H12F2N2+ 1 270.0963 0.05
271.0437 C15H7F2NO2+ 2 271.0439 -0.72
271.0673 C15H9F2N2O+ 2 271.0677 -1.53
271.0806 C16H11F2NO+ 1 271.0803 1.06
271.1046 C16H13F2N2+ 1 271.1041 1.91
272.0754 C15H10F2N2O+ 2 272.0756 -0.44
272.0884 C16H12F2NO+ 1 272.0881 1
272.1173 C18H14N3+ 1 272.1182 -3.32
273.0834 C15H11F2N2O+ 2 273.0834 -0.02
274.0773 C17H9FN3+ 1 274.0775 -0.88
274.09 C18H11FN2+ 2 274.0901 -0.25
275.0852 C17H10FN3+ 2 275.0853 -0.5
275.0983 C18H12FN2+ 2 275.0979 1.3
276.0932 C17H11FN3+ 3 276.0932 0.14
277.0775 C14H11F2N2O2+ 2 277.0783 -3
277.101 C17H12FN3+ 3 277.101 0.01
278.0716 C16H9FN3O+ 2 278.0724 -2.76
278.0851 C17H11FN2O+ 3 278.085 0.31
278.109 C17H13FN3+ 3 278.1088 0.71
279.0736 C17H9F2N2+ 1 279.0728 2.58
279.0929 C17H12FN2O+ 3 279.0928 0.26
280.0778 C14H12F2NO3+ 2 280.078 -0.66
280.0883 C16H11FN3O+ 4 280.0881 0.69
281.0519 C16H7F2N2O+ 2 281.0521 -0.77
281.0886 C17H11F2N2+ 1 281.0885 0.28
282.0364 C16H6F2NO2+ 1 282.0361 0.95
282.0593 C19H7FN2+ 2 282.0588 1.85
282.0725 C17H10F2NO+ 2 282.0725 0.05
282.0962 C17H12F2N2+ 1 282.0963 -0.38
283.0677 C16H9F2N2O+ 2 283.0677 -0.16
283.1031 C17H13F2N2+ 1 283.1041 -3.54
284.0529 C16H8F2NO2+ 1 284.0518 3.9
284.0755 C16H10F2N2O+ 2 284.0756 -0.21
285.0834 C16H11F2N2O+ 2 285.0834 0.08
286.0912 C16H12F2N2O+ 2 286.0912 0.03
287.039 C15H7F2NO3+ 2 287.0389 0.48
289.0545 C15H9F2NO3+ 2 289.0545 -0.04
290.0724 C17H9FN3O+ 4 290.0724 0.08
290.1088 C18H13FN3+ 3 290.1088 -0.04
291.0933 C18H12FN2O+ 2 291.0928 1.62
291.1165 C18H14FN3+ 3 291.1166 -0.3
292.0881 C14H12F2N3O2+ 4 292.0892 -3.8
292.1241 C18H15FN3+ 1 292.1245 -1.27
293.0725 C17H10FN2O2+ 2 293.0721 1.25
294.1037 C17H13FN3O+ 4 294.1037 0.05
296.0755 C17H10F2N2O+ 2 296.0756 -0.21
297.0835 C17H11F2N2O+ 2 297.0834 0.35
298.0553 C16H8F2N2O2+ 1 298.0548 1.69
299.0992 C20H12FN2+ 2 299.0979 4.2
302.0621 C16H10F2NO3+ 2 302.0623 -0.88
302.1096 C19H13FN3+ 2 302.1088 2.67
304.0877 C18H11FN3O+ 1 304.0881 -1.3
304.1242 C19H15FN3+ 2 304.1245 -0.73
305.0731 C15H11F2N2O3+ 2 305.0732 -0.34
305.0952 C18H12FN3O+ 1 305.0959 -2.33
306.1041 C18H13FN3O+ 3 306.1037 1.22
309.0835 C18H11F2N2O+ 1 309.0834 0.34
310.1154 C18H14F2N3+ 2 310.115 1.16
311.0626 C20H8FN2O+ 2 311.0615 3.58
312.1306 C18H16F2N3+ 2 312.1307 -0.39
316.0656 C16H10F2N2O3+ 2 316.0654 0.63
318.067 C18H9FN3O2+ 2 318.0673 -1.2
318.1029 C19H13FN3O+ 1 318.1037 -2.57
319.1125 C19H14FN3O+ 3 319.1115 2.94
320.083 C18H11FN3O2+ 3 320.083 0.18
320.1197 C19H15FN3O+ 2 320.1194 1.1
323.0836 C18H12FN2O3+ 1 323.0826 3.01
324.1305 C19H16F2N3+ 1 324.1307 -0.65
325.0784 C18H11F2N2O2+ 1 325.0783 0.31
329.0734 C17H11F2N2O3+ 2 329.0732 0.38
338.0936 C18H13FN3O3+ 1 338.0935 0.07
340.1261 C19H16F2N3O+ 1 340.1256 1.51
343.0885 C18H13F2N2O3+ 1 343.0889 -1.06
348.1145 C20H15FN3O2+ 2 348.1143 0.51
352.1083 C19H15FN3O3+ 1 352.1092 -2.43
366.125 C20H17FN3O3+ 1 366.1248 0.48
368.1202 C20H16F2N3O2+ 1 368.1205 -0.81
386.1313 C20H18F2N3O3+ 1 386.1311 0.46
PK$NUM_PEAK: 389
PK$PEAK: m/z int. rel.int.
53.0022 12343.4 2
53.0386 19127.8 4
54.0338 13676.3 2
55.0179 10999.9 2
56.0495 853217.1 179
57.0573 25659 5
58.0651 279162.4 58
63.0229 22773.8 4
65.0386 17243.1 3
68.013 60838.6 12
68.0494 239803.4 50
69.0448 14573.6 3
70.0651 542676.6 114
71.0603 13742.9 2
77.0385 22653.2 4
80.0494 23005 4
83.0291 161801.9 34
83.0603 86210.3 18
84.0682 26444.5 5
85.0759 17056.3 3
89.0385 422396.8 88
90.0338 12713.6 2
90.0463 17738.2 3
91.0543 60354.9 12
92.0496 13162.4 2
94.0651 27392.3 5
95.0492 50938.6 10
97.0447 23099 4
98.04 12282.7 2
102.0464 13688.7 2
103.0542 242523.9 51
104.0495 115806.6 24
105.0448 25518.8 5
107.0292 448830 94
108.0244 16891.9 3
108.037 110985 23
109.0448 1034890.8 217
110.04 328327.2 69
111.0476 14592.6 3
113.0397 51701.4 10
114.0339 26920.4 5
115.0416 11453.3 2
115.0542 152908.6 32
116.0495 567023.2 119
117.0573 288401.1 60
118.0287 16003.3 3
118.065 67339.7 14
119.0493 17985.3 3
120.037 57649.6 12
121.0448 401418.7 84
122.0401 480722 101
123.0241 187830.9 39
123.0353 180965.5 38
123.0479 70446.9 14
123.0606 26401.6 5
124.0556 94978.1 19
127.0543 10944.6 2
128.0495 1160471.2 244
129.0448 253214.5 53
129.0573 66250.3 13
130.0651 609189.1 128
131.0604 241119.1 50
132.0241 17476.9 3
132.0442 14260 3
133.0448 319786.4 67
134.0401 1127015.9 237
134.06 377036.7 79
135.0479 654266.6 137
136.0558 606904.1 127
137.051 43380.8 9
137.0636 54325.6 11
138.035 174082.3 36
138.0714 22897.1 4
140.0496 81492.5 17
141.0448 19072.1 4
141.0575 15945.5 3
142.0526 20217.3 4
142.0651 124512.8 26
143.0604 123859.5 26
143.073 84981.4 17
144.0443 78700.5 16
144.0556 248845.7 52
144.0682 14688.3 3
144.0808 77670 16
145.0763 15335.1 3
146.0401 356634.9 75
146.0602 51382.8 10
147.0241 143396 30
147.0479 113839.1 23
148.0557 3004607.5 632
149.0397 14931.4 3
149.0511 153892.3 32
149.0635 69100.9 14
150.0351 141840.2 29
150.0589 23696.3 4
150.0713 93527.7 19
151.0426 18639.1 3
151.0667 62760.5 13
152.0507 487212.3 102
153.0447 22000.1 4
154.0655 78458.2 16
155.0604 1246253.2 262
156.0444 273181.1 57
156.0551 23394.5 4
156.0683 219916.8 46
157.045 14135.6 2
157.0762 68642.7 14
158.0402 263722.2 55
158.0597 20458.8 4
158.0839 60618.5 12
159.0486 17066.9 3
159.0553 53210 11
159.0918 42599.4 8
160.0433 135552.7 28
160.0557 112188.4 23
161.0511 277452.6 58
161.0635 55901.8 11
162.0351 298924.3 62
162.0461 114620.9 24
162.0714 172720.8 36
163.0427 26920.2 5
163.0667 25495.7 5
164.0506 320254.6 67
165.0709 11108 2
166.0659 15407.9 3
167.0606 19640.2 4
168.0445 14502.3 3
168.0558 25629.5 5
168.0685 22813 4
169.076 305125.9 64
170.0716 83435.6 17
170.0841 17499.3 3
171.0917 1197175.4 251
172.0557 25409.7 5
173.051 374303.1 78
174.0589 1902480 400
175.0667 657853.9 138
176.0506 253426.1 53
176.0745 71987 15
177.0462 46680.1 9
177.0699 53722.8 11
177.0822 14332 3
178.0535 12772.7 2
178.0658 41140.5 8
179.0614 66466.7 13
180.0456 789682.4 166
181.0449 11707.8 2
182.0526 17259.3 3
182.0713 15534.5 3
182.0839 76379 16
183.0608 711190 149
184.0557 172442.5 36
184.0634 135501.4 28
185.0511 200222.6 42
185.0637 70890.1 14
185.071 13528.5 2
186.0475 20551.6 4
186.0588 341878.2 71
186.0717 56255.5 11
187.0668 64110.2 13
188.0431 41764 8
188.0506 61863 13
188.0742 168061.9 35
189.0455 80522.6 16
189.0823 1526926.5 321
190.0652 274753.6 57
191.0613 87266.3 18
191.0734 19924.4 4
191.098 76709 16
192.0455 16040.6 3
194.061 106964.4 22
195.048 31368.4 6
195.0568 65991.6 13
196.0558 112110.3 23
196.0685 56739 11
196.0866 22829.1 4
197.0512 15326.5 3
197.0633 24479.2 5
197.0761 62240.6 13
198.0726 133697.9 28
200.0427 16541.9 3
201.0511 798602.2 168
201.0654 318804.1 67
202.046 106601 22
202.0541 47213.2 9
203.0616 1078370 226
204.0375 15013.4 3
204.0457 54612.4 11
204.0616 14268.1 3
204.0709 13600.6 2
204.0808 128051.1 26
205.0769 49201.9 10
207.0474 22693.9 4
207.0574 119153.8 25
208.0558 798834.1 168
209.0637 1916621.4 403
210.0715 670878.6 141
211.0792 274193.3 57
212.0505 55381.3 11
214.046 41868.8 8
214.0574 14220.4 2
214.066 55979.5 11
215.0531 75820 15
216.0619 265138.6 55
217.0775 22784.1 4
219.0565 67491 14
220.0561 54620.2 11
221.0631 84260.6 17
221.0724 192181.8 40
222.0714 675846.1 142
223.0668 547731.7 115
223.0793 196862.8 41
224.0513 38753.2 8
224.0746 138523.3 29
224.0872 473246.4 99
225.0822 171221.3 36
226.0464 245668.7 51
226.0662 83258.9 17
226.0894 93220.9 19
227.0542 1991056.4 419
228.062 1059706 223
229.0698 2442419.2 514
230.0403 21367.5 4
230.0652 140937.9 29
230.0777 92099.2 19
231.0487 59232.5 12
231.0732 71392.1 15
231.0914 87657.5 18
232.0566 60857.6 12
233.0636 55219.4 11
234.0587 72959 15
234.0716 270503.3 56
235.0667 198675.8 41
235.0795 180188.5 37
236.0517 115035.4 24
236.0623 52871.6 11
236.0746 368191.2 77
236.087 88715.4 18
237.0589 237225.8 49
237.0823 1253789.4 263
238.0464 51024.9 10
238.0665 690675.4 145
239.0539 288016.8 60
239.0729 100949.75 21
239.0973 35499.9 7
240.062 808950.6 170
240.0821 52945.9 11
241.0571 100774.5 21
241.07 227448.4 47
242.0651 155099.4 32
242.0777 650672.1 136
243.0725 241125 50
244.0566 90918.7 19
244.0806 1521165.6 320
245.0648 656151.9 138
246.0601 16078.6 3
246.0727 43735.2 9
246.0964 99120.5 20
247.0667 133169.8 28
248.0745 171735.6 36
248.0871 44639.8 9
249.0698 106998.1 22
249.0822 707504.1 148
250.0668 83721.5 17
250.0901 1039541.2 218
251.0619 57197.9 12
251.0741 137438 28
251.0856 164129.5 34
251.0981 339098.2 71
252.0693 77329.2 16
252.0821 252130.6 53
252.0934 48408.2 10
253.0561 26189.3 5
253.0699 209034 43
254.0411 48347.4 10
254.065 287576.4 60
254.0778 141334.3 29
255.0494 549567.2 115
255.0729 4746346.5 999
256.057 3428014.5 721
256.0782 424390.5 89
257.0647 1349826.9 284
257.0869 361045.6 75
258.0724 565667.3 119
259.0441 97411.3 20
259.0675 119808.4 25
259.0864 47488.3 9
260.0747 327437 68
261.0697 26744.5 5
261.0822 469989 98
262.0656 22386.4 4
262.0774 253809.2 53
262.0905 122529.8 25
263.0617 91610.1 19
263.0854 859199.1 180
263.0982 302339.8 63
264.072 108618.4531 22
264.0933 963449.3 202
264.1058 137029.5 28
265.0565 23802.2 5
265.0775 306693.6 64
265.101 114780.1 24
265.1138 92426.3 19
266.1092 85252.2 17
267.0731 374662.3 78
267.0931 161674.6 34
268.0576 82870.7 17
268.0804 247105.8 52
269.0885 1135384.6 238
270.0595 185896.6 39
270.0727 508833.4 107
270.0963 2908197.5 612
271.0437 52169.8 10
271.0673 710847 149
271.0806 802897.4 168
271.1046 78937.7 16
272.0754 270475.6 56
272.0884 271324.7 57
272.1173 37293.3 7
273.0834 1112276 234
274.0773 60097.7 12
274.09 37290.8 7
275.0852 92337.5 19
275.0983 70173.8 14
276.0932 462739.7 97
277.0775 156897.9 33
277.101 361095.3 76
278.0716 27668 5
278.0851 212346.9 44
278.109 56745 11
279.0736 94595.2 19
279.0929 1574932.5 331
280.0778 12474.2 2
280.0883 68475.7 14
281.0519 52276.7 11
281.0886 793955.9 167
282.0364 46872.9 9
282.0593 53845.4 11
282.0725 279588.2 58
282.0962 22956.2 4
283.0677 841466.5 177
283.1031 46284.6 9
284.0529 81846 17
284.0755 366547.8 77
285.0834 1938966.2 408
286.0912 22549.8 4
287.039 112206.7 23
289.0545 535969.2 112
290.0724 88902.2 18
290.1088 171403.2 36
291.0933 152373.7 32
291.1165 284991.5 59
292.0881 931730.8 196
292.1241 266772.5 56
293.0725 45088.9 9
294.1037 128180.1 26
296.0755 18642.1 3
297.0835 954382.3 200
298.0553 76105.7 16
299.0992 2547190 536
302.0621 23174.2 4
302.1096 47927.2 10
304.0877 133259.6 28
304.1242 72611.3 15
305.0731 77039 16
305.0952 24675.8 5
306.1041 164424 34
309.0835 48704.5 10
310.1154 21066.2 4
311.0626 458036.8 96
312.1306 17413.7 3
316.0656 59159.4 12
318.067 65685.8 13
318.1029 112435.1 23
319.1125 23251.2 4
320.083 694696.8 146
320.1197 197671.8 41
323.0836 40265.9 8
324.1305 96965.7 20
325.0784 152810.7 32
329.0734 354961.5 74
338.0936 549546 115
340.1261 14030.7 2
343.0885 21286.9 4
348.1145 142813.3 30
352.1083 12378.2 2
366.125 153189.5 32
368.1202 88519 18
386.1313 156736 32
//