ACCESSION: MSBNK-Eawag-EQ362007
RECORD_TITLE: Sarafloxacin; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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 4.7 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$SPLASH: splash10-056r-2970000000-c8e1f01af7fe477cadbc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.77
51.0229 C4H3+ 1 51.0229 0.07
52.0181 C3H2N+ 1 52.0182 -0.68
53.0022 C3HO+ 1 53.0022 0.92
53.0386 C4H5+ 1 53.0386 0.82
54.0338 C3H4N+ 1 54.0338 -0.47
55.0179 C3H3O+ 1 55.0178 0.34
56.0495 C3H6N+ 1 56.0495 0.44
57.0135 C3H2F+ 1 57.0135 -0.08
58.0652 C3H8N+ 1 58.0651 0.42
59.0292 C3H4F+ 1 59.0292 0.09
62.0151 C5H2+ 2 62.0151 0.14
63.023 C5H3+ 2 63.0229 0.37
64.0182 C4H2N+ 1 64.0182 0.54
65.0386 C5H5+ 2 65.0386 0.21
66.0463 C5H6+ 2 66.0464 -1.08
68.0131 C3H2NO+ 1 68.0131 -0.59
68.0495 C4H6N+ 1 68.0495 0.36
69.0447 C3H5N2+ 1 69.0447 0.22
70.0213 C4H3F+ 1 70.0213 -0.57
70.0652 C4H8N+ 1 70.0651 0.49
71.0292 C4H4F+ 1 71.0292 0.5
74.0151 C6H2+ 2 74.0151 -0.16
75.0229 C6H3+ 2 75.0229 -0.22
76.0181 C5H2N+ 1 76.0182 -0.6
76.0307 C6H4+ 2 76.0308 -0.94
77.0022 C5HO+ 2 77.0022 0.38
77.0385 C6H5+ 2 77.0386 -0.6
78.0338 C5H4N+ 1 78.0338 0.06
78.0464 C6H6+ 2 78.0464 0.36
79.0179 C5H3O+ 2 79.0178 0.24
80.0495 C5H6N+ 1 80.0495 -0.07
81.0135 C5H2F+ 2 81.0135 -0.06
81.0448 C4H5N2+ 1 81.0447 0.56
82.0214 C5H3F+ 2 82.0213 0.49
83.0291 C5H4F+ 2 83.0292 -0.18
84.037 C5H5F+ 2 84.037 -0.12
87.0229 C7H3+ 2 87.0229 0.27
88.0182 C6H2N+ 1 88.0182 -0.06
88.0308 C7H4+ 2 88.0308 0.32
89.0386 C7H5+ 2 89.0386 0.15
90.0339 C6H4N+ 1 90.0338 0.6
90.0465 C7H6+ 2 90.0464 0.65
91.0543 C7H7+ 2 91.0542 0.59
92.0495 C6H6N+ 1 92.0495 -0.06
93.0136 C6H2F+ 2 93.0135 1.02
94.0213 C6H3F+ 2 94.0213 -0.1
95.0292 C6H4F+ 2 95.0292 0.79
95.0492 C6H7O+ 2 95.0491 0.3
96.037 C6H5F+ 2 96.037 0.21
96.0444 C5H6NO+ 1 96.0444 -0.21
97.0324 C5H4FN+ 1 97.0322 2.28
97.0449 C6H6F+ 2 97.0448 1.29
98.04 C5H5FN+ 1 98.0401 -0.24
99.0229 C8H3+ 2 99.0229 -0.57
100.0182 C7H2N+ 1 100.0182 0.55
100.0309 C8H4+ 2 100.0308 1.38
101.0386 C8H5+ 2 101.0386 0.43
102.0339 C7H4N+ 1 102.0338 0.83
102.0465 C8H6+ 2 102.0464 0.57
103.0417 C7H5N+ 1 103.0417 0.58
103.0543 C8H7+ 2 103.0542 0.42
104.0495 C7H6N+ 1 104.0495 -0.05
105.0135 C7H2F+ 2 105.0135 0.24
105.0448 C6H5N2+ 1 105.0447 0.72
106.0214 C7H3F+ 2 106.0213 0.76
107.0292 C7H4F+ 2 107.0292 0.42
108.0245 C6H3FN+ 1 108.0244 0.43
108.037 C7H5F+ 2 108.037 0.19
109.0449 C7H6F+ 2 109.0448 0.6
110.04 C6H5FN+ 1 110.0401 -0.13
111.0479 C6H6FN+ 1 111.0479 0.46
112.0318 C6H5FO+ 2 112.0319 -0.66
113.0396 C6H6FO+ 2 113.0397 -0.7
114.034 C8H4N+ 1 114.0338 1.27
115.0417 C8H5N+ 1 115.0417 -0.01
115.0543 C9H7+ 2 115.0542 0.72
116.0496 C8H6N+ 1 116.0495 0.81
117.0448 C7H5N2+ 1 117.0447 0.47
117.0574 C8H7N+ 1 117.0573 0.76
118.0289 C7H4NO+ 1 118.0287 1.52
118.0653 C8H8N+ 1 118.0651 1.05
119.0292 C8H4F+ 2 119.0292 0.38
119.0493 C8H7O+ 2 119.0491 1.08
120.0371 C8H5F+ 2 120.037 0.75
120.0444 C7H6NO+ 1 120.0444 0.33
121.0323 C7H4FN+ 1 121.0322 0.67
121.0448 C8H6F+ 2 121.0448 0.29
122.0401 C7H5FN+ 1 122.0401 0.38
123.0353 C6H4FN2+ 1 123.0353 0.22
124.0185 C9H2N+ 1 124.0182 2.78
124.0555 C7H7FN+ 1 124.0557 -1.64
125.0388 C10H5+ 2 125.0386 1.87
126.034 C9H4N+ 1 126.0338 1.78
127.0418 C9H5N+ 1 127.0417 0.86
128.0495 C9H6N+ 1 128.0495 0.5
129.0447 C8H5N2+ 1 129.0447 0.2
129.0573 C9H7N+ 1 129.0573 -0.31
130.0401 C7H4N3+ 1 130.04 0.97
130.0652 C9H8N+ 1 130.0651 0.57
131.0293 C9H4F+ 2 131.0292 1.41
131.0603 C8H7N2+ 1 131.0604 -0.19
131.0729 C9H9N+ 1 131.073 -0.23
132.0245 C8H3FN+ 1 132.0244 0.43
132.0371 C9H5F+ 2 132.037 0.99
132.0445 C8H6NO+ 1 132.0444 0.68
133.0323 C8H4FN+ 1 133.0322 0.69
133.0449 C9H6F+ 2 133.0448 0.56
134.0401 C8H5FN+ 1 134.0401 0.49
134.06 C8H8NO+ 1 134.06 -0.3
135.0479 C8H6FN+ 1 135.0479 0.3
136.0196 C7H3FNO+ 1 136.0193 2.29
136.0558 C8H7FN+ 1 136.0557 0.56
138.0342 C10H4N+ 1 138.0338 3
138.0467 C11H6+ 3 138.0464 2.02
140.0369 C9H4N2+ 1 140.0369 0.22
140.0496 C10H6N+ 1 140.0495 0.89
141.0448 C9H5N2+ 1 141.0447 0.25
141.0572 C10H7N+ 1 141.0573 -0.5
142.0528 C9H6N2+ 1 142.0525 2.04
142.0651 C10H8N+ 1 142.0651 0.17
143.0291 C10H4F+ 2 143.0292 -0.1
143.0603 C9H7N2+ 1 143.0604 -0.8
143.0729 C10H9N+ 1 143.073 -0.21
144.0372 C10H5F+ 2 144.037 1.25
144.0444 C9H6NO+ 1 144.0444 0.28
144.0557 C8H6N3+ 1 144.0556 0.74
145.0324 C9H4FN+ 1 145.0322 1.39
146.0401 C9H5FN+ 1 146.0401 0.59
146.06 C9H8NO+ 1 146.06 -0.48
147.0242 C9H4FO+ 2 147.0241 1.16
147.0354 C8H4FN2+ 1 147.0353 0.8
147.0479 C9H6FN+ 1 147.0479 0.01
148.0558 C9H7FN+ 1 148.0557 0.45
149.0388 C4H5F2N3O+ 3 149.0395 -4.49
149.0511 C8H6FN2+ 1 149.051 1.19
149.0637 C9H8FN+ 1 149.0635 1.08
150.0353 C8H5FNO+ 1 150.035 2.21
150.0466 C12H6+ 3 150.0464 1.66
150.0718 C9H9FN+ 2 150.0714 2.64
151.0354 C9H5F2+ 1 151.0354 -0.02
151.0429 C8H6FNO+ 1 151.0428 0.51
151.0545 C12H7+ 3 151.0542 1.68
152.0505 C8H7FNO+ 1 152.0506 -0.45
153.0448 C10H5N2+ 1 153.0447 0.75
153.0576 C11H7N+ 1 153.0573 1.96
154.0401 C9H4N3+ 1 154.04 0.63
154.0529 C10H6N2+ 1 154.0525 2.21
154.0657 C11H8N+ 2 154.0651 3.66
155.0604 C10H7N2+ 1 155.0604 0.42
156.0371 C11H5F+ 2 156.037 0.9
156.0682 C10H8N2+ 1 156.0682 0.07
157.0451 C11H6F+ 2 157.0448 1.69
157.052 C10H7NO+ 1 157.0522 -1.37
158.0402 C10H5FN+ 1 158.0401 0.93
159.0354 C9H4FN2+ 1 159.0353 0.74
159.048 C10H6FN+ 1 159.0479 0.82
160.0434 C9H5FN2+ 1 160.0431 1.89
160.0555 C10H7FN+ 1 160.0557 -1.27
161.0391 C13H5+ 4 161.0386 3.19
161.0513 C9H6FN2+ 2 161.051 2.28
161.0638 C10H8FN+ 1 161.0635 1.75
162.0349 C9H5FNO+ 1 162.035 -0.67
162.0464 C13H6+ 2 162.0464 -0.2
162.0714 C10H9FN+ 1 162.0714 0.35
163.0429 C9H6FNO+ 1 163.0428 0.53
163.0543 C13H7+ 2 163.0542 0.76
164.0502 C9H7FNO+ 2 164.0506 -2.86
165.0224 C8H4FNO2+ 2 165.0221 1.95
165.045 C11H5N2+ 1 165.0447 1.61
166.0526 C11H6N2+ 1 166.0525 0.18
167.0294 C12H4F+ 2 167.0292 1.23
167.0605 C11H7N2+ 1 167.0604 0.57
168.0372 C12H5F+ 2 168.037 1.37
168.0441 C11H6NO+ 1 168.0444 -1.97
168.0557 C10H6N3+ 1 168.0556 0.16
168.0682 C11H8N2+ 1 168.0682 0.24
169.0448 C12H6F+ 2 169.0448 0.09
169.065 C12H9O+ 3 169.0648 1.06
169.076 C11H9N2+ 1 169.076 -0.09
170.0401 C11H5FN+ 1 170.0401 0.33
170.0528 C12H7F+ 2 170.0526 1.24
170.0596 C11H8NO+ 1 170.06 -2.53
171.0479 C11H6FN+ 1 171.0479 0.18
171.0549 C10H7N2O+ 1 171.0553 -2.45
172.056 C11H7FN+ 1 172.0557 1.55
173.0511 C10H6FN2+ 1 173.051 0.85
174.0469 C14H6+ 4 174.0464 2.69
174.0589 C10H7FN2+ 1 174.0588 0.76
175.0355 C11H5F2+ 1 175.0354 0.61
175.042 C13H5N+ 2 175.0417 2.28
175.054 C9H6FN3+ 2 175.054 -0.15
175.0666 C10H8FN2+ 1 175.0666 -0.19
176.0308 C10H4F2N+ 1 176.0306 0.67
176.0432 C11H6F2+ 1 176.0432 -0.1
176.0503 C10H7FNO+ 2 176.0506 -1.64
176.0621 C14H8+ 2 176.0621 0.05
177.0454 C9H6FN2O+ 2 177.0459 -2.7
177.0576 C13H7N+ 2 177.0573 1.58
177.0699 C14H9+ 2 177.0699 -0.09
178.0652 C13H8N+ 1 178.0651 0.42
179.0295 C13H4F+ 3 179.0292 2.15
179.0379 C9H6FNO2+ 1 179.0377 0.85
179.0606 C12H7N2+ 1 179.0604 1.31
180.037 C13H5F+ 2 180.037 0.22
180.0456 C9H7FNO2+ 1 180.0455 0.59
181.0448 C13H6F+ 2 181.0448 0.25
182.0402 C12H5FN+ 1 182.0401 0.75
182.0527 C13H7F+ 2 182.0526 0.22
183.0487 C12H6FN+ 2 183.0479 4.32
183.0606 C13H8F+ 2 183.0605 0.96
184.0323 C12H5FO+ 3 184.0319 2.04
184.0559 C12H7FN+ 1 184.0557 1.12
184.0635 C11H8N2O+ 2 184.0631 2.31
185.051 C11H6FN2+ 1 185.051 0.25
185.0637 C12H8FN+ 1 185.0635 0.98
185.071 C11H9N2O+ 1 185.0709 0.44
186.0478 C12H7FO+ 3 186.0475 1.27
186.0589 C11H7FN2+ 1 186.0588 0.5
186.0714 C12H9FN+ 1 186.0714 0.09
187.0427 C11H6FNO+ 1 187.0428 -0.34
188.043 C12H6F2+ 1 188.0432 -1.27
188.0499 C11H7FNO+ 2 188.0506 -4.03
189.0385 C11H5F2N+ 1 189.0385 0.07
189.0576 C14H7N+ 2 189.0573 1.58
190.0464 C11H6F2N+ 1 190.0463 0.62
190.0651 C14H8N+ 1 190.0651 -0.08
191.073 C14H9N+ 1 191.073 0.52
192.037 C14H5F+ 2 192.037 0.11
192.0452 C10H7FNO2+ 2 192.0455 -1.68
193.0323 C13H4FN+ 1 193.0322 0.42
193.0449 C14H6F+ 2 193.0448 0.44
193.0525 C13H7NO+ 2 193.0522 1.47
193.0649 C14H9O+ 3 193.0648 0.36
194.0402 C13H5FN+ 1 194.0401 0.8
194.0526 C14H7F+ 2 194.0526 0
194.0606 C10H9FNO2+ 2 194.0612 -3.26
195.048 C13H6FN+ 1 195.0479 0.57
195.061 C14H8F+ 3 195.0605 2.69
196.0559 C13H7FN+ 2 196.0557 1.05
196.0686 C14H9F+ 3 196.0683 1.73
197.0511 C12H6FN2+ 1 197.051 0.49
197.0635 C13H8FN+ 1 197.0635 -0.15
198.0715 C10H10F2NO+ 2 198.0725 -4.98
199.0354 C13H5F2+ 1 199.0354 0.34
200.0306 C12H4F2N+ 1 200.0306 0.04
200.0432 C13H6F2+ 1 200.0432 -0.09
201.051 C13H7F2+ 1 201.051 -0.02
202.0463 C12H6F2N+ 1 202.0463 0.04
202.0656 C15H8N+ 2 202.0651 2.55
203.054 C12H7F2N+ 1 203.0541 -0.48
203.0615 C11H8FN2O+ 1 203.0615 -0.28
203.0727 C15H9N+ 1 203.073 -1.19
204.0382 C12H6F2O+ 1 204.0381 0.43
204.0552 C13H6N3+ 1 204.0556 -2.03
204.081 C15H10N+ 2 204.0808 1.05
205.0453 C15H6F+ 3 205.0448 2.61
206.0403 C14H5FN+ 2 206.0401 1.39
207.048 C14H6FN+ 1 207.0479 0.49
207.0602 C10H7F2N3+ 2 207.0603 -0.02
208.0559 C14H7FN+ 2 208.0557 0.85
209.0637 C14H8FN+ 2 209.0635 0.63
210.0586 C13H7FN2+ 1 210.0588 -0.7
210.0713 C14H9FN+ 1 210.0714 -0.21
211.0433 C13H6FNO+ 2 211.0428 2.26
211.0557 C14H8FO+ 3 211.0554 1.38
211.0667 C13H8FN2+ 1 211.0666 0.37
211.0784 C14H10FN+ 1 211.0792 -3.74
212.0416 C6H6N5O4+ 1 212.0414 0.85
212.0507 C13H7FNO+ 1 212.0506 0.38
213.0383 C13H5F2N+ 1 213.0385 -0.92
214.046 C13H6F2N+ 1 214.0463 -1.41
214.0588 C14H8F2+ 1 214.0589 -0.36
215.0531 C13H7F2N+ 1 215.0541 -4.92
216.0614 C13H8F2N+ 1 216.0619 -2.46
217.0329 C15H4FN+ 2 217.0322 3.09
218.0607 C12H9FNO2+ 2 218.0612 -2.4
219.048 C15H6FN+ 2 219.0479 0.42
220.056 C15H7FN+ 2 220.0557 1.53
221.0512 C11H7F2N2O+ 2 221.0521 -4.23
221.0636 C15H8FN+ 2 221.0635 0.32
222.0465 C18H6+ 4 222.0464 0.49
222.0594 C11H8F2N2O+ 2 222.0599 -2.12
222.0714 C15H9FN+ 2 222.0714 0.43
223.0667 C14H8FN2+ 2 223.0666 0.3
223.0775 C12H12FO3+ 1 223.0765 4.58
224.0312 C14H4F2N+ 1 224.0306 2.67
224.0745 C14H9FN2+ 2 224.0744 0.14
224.0866 C15H11FN+ 1 224.087 -1.71
225.0386 C14H5F2N+ 1 225.0385 0.59
225.0494 C7H7N5O4+ 1 225.0493 0.73
225.0598 C11H9F2NO2+ 1 225.0596 0.95
226.0464 C14H6F2N+ 1 226.0463 0.74
227.0542 C14H7F2N+ 1 227.0541 0.59
228.0621 C14H8F2N+ 1 228.0619 0.6
229.0573 C13H7F2N2+ 1 229.0572 0.43
229.0699 C14H9F2N+ 1 229.0698 0.62
230.0402 C13H6F2NO+ 2 230.0412 -4.16
231.0483 C16H6FN+ 2 231.0479 1.82
232.0332 C13H6F2O2+ 1 232.033 0.83
232.056 C16H7FN+ 2 232.0557 1.41
233.051 C12H7F2N2O+ 2 233.0521 -4.87
233.0636 C16H8FN+ 2 233.0635 0.35
234.0588 C15H7FN2+ 2 234.0588 0.27
234.0714 C16H9FN+ 2 234.0714 0.37
235.0669 C15H8FN2+ 2 235.0666 1.26
235.0787 C16H10FN+ 1 235.0792 -2.04
236.0503 C15H7FNO+ 2 236.0506 -1.26
236.0621 C19H8+ 4 236.0621 0.08
236.0739 C15H9FN2+ 1 236.0744 -2.02
237.0386 C15H5F2N+ 1 237.0385 0.48
237.0589 C15H8FNO+ 2 237.0584 1.71
237.0827 C15H10FN2+ 2 237.0823 1.97
238.0469 C15H6F2N+ 1 238.0463 2.55
238.0668 C15H9FNO+ 2 238.0663 2.06
239.0379 C14H6FNO2+ 2 239.0377 0.97
239.0542 C15H7F2N+ 1 239.0541 0.22
240.0619 C15H8F2N+ 1 240.0619 -0.13
241.0575 C14H7F2N2+ 1 241.0572 1.49
241.0691 C15H9F2N+ 1 241.0698 -2.73
242.0648 C14H8F2N2+ 1 242.065 -0.77
242.0777 C15H10F2N+ 1 242.0776 0.4
243.0487 C14H7F2NO+ 2 243.049 -1.36
243.0732 C14H9F2N2+ 1 243.0728 1.39
244.0566 C14H8F2NO+ 2 244.0568 -1.17
244.0807 C14H10F2N2+ 1 244.0807 0.14
246.0462 C15H5FN3+ 3 246.0462 0.2
246.0719 C14H10F2NO+ 2 246.0725 -2.3
247.0667 C16H8FN2+ 2 247.0666 0.31
248.0746 C16H9FN2+ 2 248.0744 0.65
249.0699 C20H9+ 4 249.0699 0.05
249.082 C16H10FN2+ 1 249.0823 -1.22
250.0663 C16H9FNO+ 3 250.0663 0.05
250.0902 C16H11FN2+ 2 250.0901 0.33
251.0628 C12H9F2N2O2+ 1 251.0627 0.52
252.0502 C15H6F2N2+ 1 252.0494 3.43
252.0621 C16H8F2N+ 1 252.0619 0.55
253.0574 C15H7F2N2+ 1 253.0572 1.06
253.07 C16H9F2N+ 1 253.0698 0.76
254.0414 C15H6F2NO+ 1 254.0412 0.64
254.0652 C15H8F2N2+ 1 254.065 0.92
255.0495 C15H7F2NO+ 1 255.049 1.8
255.0728 C15H9F2N2+ 1 255.0728 -0.2
256.0569 C15H8F2NO+ 2 256.0568 0.36
257.0283 C14H5F2NO2+ 2 257.0283 0.13
258.0357 C14H6F2NO2+ 2 258.0361 -1.56
258.0584 C17H7FN2+ 1 258.0588 -1.66
259.0439 C14H7F2NO2+ 2 259.0439 -0.18
259.0667 C17H8FN2+ 2 259.0666 0.45
260.0742 C17H9FN2+ 1 260.0744 -0.88
261.0697 C16H8FN3+ 3 261.0697 0.28
261.0827 C17H10FN2+ 2 261.0823 1.79
262.0774 C16H9FN3+ 2 262.0775 -0.24
263.0612 C16H8FN2O+ 2 263.0615 -1.05
263.0855 C16H10FN3+ 3 263.0853 0.66
265.0563 C16H7F2N2+ 1 265.0572 -3.32
266.0657 C16H8F2N2+ 1 266.065 2.5
267.0726 C16H9F2N2+ 1 267.0728 -0.87
268.0565 C16H8F2NO+ 2 268.0568 -1.44
268.0808 C16H10F2N2+ 1 268.0807 0.57
269.0645 C16H9F2NO+ 2 269.0647 -0.79
269.0895 C16H11F2N2+ 1 269.0885 3.82
270.0599 C15H8F2N2O+ 2 270.0599 -0.04
270.0729 C16H10F2NO+ 1 270.0725 1.42
271.0678 C15H9F2N2O+ 2 271.0677 0.05
275.0849 C17H10FN3+ 1 275.0853 -1.37
276.0698 C17H9FN2O+ 2 276.0693 1.73
277.0774 C14H11F2N2O2+ 3 277.0783 -3.32
279.0725 C17H9F2N2+ 1 279.0728 -1.37
283.0684 C16H9F2N2O+ 1 283.0677 2.31
297.0822 C20H10FN2+ 2 297.0823 -0.31
PK$NUM_PEAK: 372
PK$PEAK: m/z int. rel.int.
50.0151 105330.9 25
51.0229 115990.9 28
52.0181 10341.9 2
53.0022 213554.8 52
53.0386 171595.8 42
54.0338 24773.8 6
55.0179 16527.9 4
56.0495 434478.4 106
57.0135 387173.2 95
58.0652 90123.4 22
59.0292 55009.7 13
62.0151 72663.8 17
63.023 497223.8 122
64.0182 12920.5 3
65.0386 81905.6 20
66.0463 9614 2
68.0131 14926.8 3
68.0495 167642.1 41
69.0447 25625 6
70.0213 18176.5 4
70.0652 59452.1 14
71.0292 43563.9 10
74.0151 183995.6 45
75.0229 1368263.5 336
76.0181 43830.6 10
76.0307 39756.3 9
77.0022 15196.4 3
77.0385 245509 60
78.0338 64343.7 15
78.0464 50588.1 12
79.0179 16792.9 4
80.0495 20688.1 5
81.0135 166328.7 40
81.0448 15241.8 3
82.0214 52880.9 12
83.0291 1225249.6 300
84.037 112313.8 27
87.0229 94923.6 23
88.0182 25362.3 6
88.0308 71413.6 17
89.0386 1611520 395
90.0339 120690.7 29
90.0465 141030.1 34
91.0543 153609.2 37
92.0495 46835.2 11
93.0136 20287 4
94.0213 101103.7 24
95.0292 235540.6 57
95.0492 449768.4 110
96.037 233973.6 57
96.0444 137934.4 33
97.0324 13743.1 3
97.0449 42696.9 10
98.04 21437.5 5
99.0229 123318.2 30
100.0182 69766.6 17
100.0309 19443.6 4
101.0386 274823.6 67
102.0339 131194.8 32
102.0465 286052.1 70
103.0417 63189.2 15
103.0543 283363.3 69
104.0495 222165.7 54
105.0135 72495.1 17
105.0448 293381.7 72
106.0214 80633.8 19
107.0292 3668349 901
108.0245 140772.5 34
108.037 804810.8 197
109.0449 884801.2 217
110.04 129081.2 31
111.0479 16021.6 3
112.0318 41321.9 10
113.0396 303958 74
114.034 219795.3 53
115.0417 125686.5 30
115.0543 281113.9 69
116.0496 296697.9 72
117.0448 21169 5
117.0574 184165.9 45
118.0289 40715.3 10
118.0653 17175.5 4
119.0292 23983.3 5
119.0493 231541.5 56
120.0371 447103.9 109
120.0444 63785 15
121.0323 87522.6 21
121.0448 230343.2 56
122.0401 706367.4 173
123.0353 665145.7 163
124.0185 12729.9 3
124.0555 15454.8 3
125.0388 24886.5 6
126.034 171250.2 42
127.0418 125235.3 30
128.0495 1229706 302
129.0447 1069916.1 262
129.0573 202920.9 49
130.0401 161982.6 39
130.0652 207533.2 50
131.0293 155576.8 38
131.0603 70831.2 17
131.0729 12645.9 3
132.0245 228116.9 56
132.0371 44897.1 11
132.0445 48674.7 11
133.0323 249559.6 61
133.0449 542510.2 133
134.0401 1008105 247
134.06 117550.1 28
135.0479 581598 142
136.0196 12971.1 3
136.0558 136215.1 33
138.0342 39511.2 9
138.0467 13701 3
140.0369 23346 5
140.0496 159777.7 39
141.0448 54130.3 13
141.0572 67870.6 16
142.0528 83288.5 20
142.0651 69605.9 17
143.0291 16383.1 4
143.0603 75906.6 18
143.0729 23600.3 5
144.0372 49079.3 12
144.0444 59097.7 14
144.0557 77711.1 19
145.0324 24430.7 6
146.0401 784250.7 192
146.06 117554.4 28
147.0242 131726.9 32
147.0354 101127 24
147.0479 172328 42
148.0558 1100509 270
149.0388 72421.9 17
149.0511 71012.8 17
149.0637 24314.5 5
150.0353 47184.4 11
150.0466 19731 4
150.0718 13715.5 3
151.0354 93627.8 22
151.0429 47211.8 11
151.0545 16919.5 4
152.0505 188249.9 46
153.0448 171198.6 42
153.0576 10830.5 2
154.0401 232311.5 57
154.0529 14411.3 3
154.0657 20022.2 4
155.0604 474756.5 116
156.0371 83391.9 20
156.0682 164403.8 40
157.0451 320198.9 78
157.052 41507.1 10
158.0402 636526.8 156
159.0354 59793.8 14
159.048 64124.2 15
160.0434 93958.1 23
160.0555 24562.2 6
161.0391 81757 20
161.0513 85011 20
161.0638 11721.7 2
162.0349 52731.3 12
162.0464 126204.3 30
162.0714 15600.9 3
163.0429 17969.4 4
163.0543 305194.5 74
164.0502 188742.9 46
165.0224 11595 2
165.045 67994.9 16
166.0526 104949.9 25
167.0294 13185.3 3
167.0605 21583.6 5
168.0372 118229 29
168.0441 17521.9 4
168.0557 15419.2 3
168.0682 22532.8 5
169.0448 71002.9 17
169.065 93637.9 23
169.076 58742.2 14
170.0401 46275.6 11
170.0528 284052.7 69
170.0596 23696.2 5
171.0479 68823.7 16
171.0549 30369.1 7
172.056 88358.7 21
173.0511 1242081.1 305
174.0469 49295.5 12
174.0589 404950.6 99
175.0355 257504.4 63
175.042 28404.8 6
175.054 57500.6 14
175.0666 78117.8 19
176.0308 109621.4 26
176.0432 38380.3 9
176.0503 93328.6 22
176.0621 82345 20
177.0454 37176.2 9
177.0576 82115.1 20
177.0699 20551.3 5
178.0652 57345 14
179.0295 18363.9 4
179.0379 21830.4 5
179.0606 44265 10
180.037 138622.9 34
180.0456 79743.2 19
181.0448 1703347.4 418
182.0402 453547.6 111
182.0527 334836.7 82
183.0487 105540.9 25
183.0606 696604.6 171
184.0323 24658.4 6
184.0559 228520.2 56
184.0635 17700.7 4
185.051 64769.7 15
185.0637 167913 41
185.071 16375.2 4
186.0478 178275.4 43
186.0589 110641.5 27
186.0714 16087.8 3
187.0427 18570.7 4
187.0551 211381.75 51
188.043 257575.7 63
188.0499 419791.1 103
189.0385 41645.2 10
189.0576 151730.9 37
190.0464 20393.2 5
190.0651 220000.7 54
191.073 38663.2 9
192.037 41877.6 10
192.0452 11245.6 2
193.0323 13367.9 3
193.0449 46632.7 11
193.0525 12793.5 3
193.0649 78378.1 19
194.0402 39228.9 9
194.0526 199928.7 49
194.0606 96969.2 23
195.048 480985.8 118
195.061 85006.4 20
196.0559 464536 114
196.0686 125813.5 30
197.0511 215460.6 52
197.0635 99257.9 24
198.0715 128154.1 31
199.0354 883151.6 216
200.0306 82620.2 20
200.0432 754004.4 185
201.051 2564656.8 629
202.0463 671020.9 164
202.0656 113655.1 27
203.054 279403.9 68
203.0615 212334.7 52
203.0727 33819.9 8
204.0382 456991.6 112
204.0552 65110.9 15
204.081 40690.5 9
205.0453 41032.1 10
206.0403 590257.2 144
207.048 493651.7 121
207.0602 83420.8 20
208.0559 3563075.2 875
209.0637 1359452.4 333
210.0586 69775.6 17
210.0713 91711.9 22
211.0433 103404.7 25
211.0557 40297.8 9
211.0667 73782.6 18
211.0784 22546.7 5
212.0416 100937.2 24
212.0507 96395.8 23
213.0383 92713.3 22
214.046 223759.5 54
214.0588 102406.7 25
215.0531 250439.3 61
216.0614 284305.8 69
217.0329 18163.4 4
218.0607 15943.3 3
219.048 232709 57
220.056 320568.4 78
221.0512 196327.9 48
221.0636 320584.5 78
222.0465 93754.3 23
222.0594 77077.6 18
222.0714 958832.4 235
223.0667 373016.5 91
223.0775 25682.3 6
224.0312 13407.8 3
224.0745 50365.4 12
224.0866 21108.2 5
225.0386 68791 16
225.0494 27840.3 6
225.0598 118831.8 29
226.0464 3724571.5 914
227.0542 4067119.2 999
228.0621 761544.9 187
229.0573 258215.7 63
229.0699 160060.2 39
230.0402 14464.2 3
231.0483 10990.6 2
232.0332 210261.4 51
232.056 168006.3 41
233.051 150241.5 36
233.0636 96520.5 23
234.0588 457322.1 112
234.0714 110112.8 27
235.0669 376974.2 92
235.0787 43130.1 10
236.0503 61758.7 15
236.0621 55771.9 13
236.0739 136628.9 33
237.0386 57060.6 14
237.0589 52165.7 12
237.0827 52845.2 12
238.0469 104812 25
238.0668 189125.3 46
239.0379 60245.9 14
239.0542 356795.9 87
240.0619 680582.1 167
241.0575 204233.2 50
241.0691 34673.2 8
242.0648 70755.4 17
242.0777 80046.1 19
243.0487 66812.4 16
243.0732 47381.3 11
244.0566 75791.5 18
244.0807 21865.2 5
246.0462 40570.6 9
246.0719 13187 3
247.0667 187875 46
248.0746 117760.8 28
249.0699 18886.8 4
249.082 157233.4 38
250.0663 31541.2 7
250.0902 49116.2 12
251.0628 11318.8 2
252.0502 27223.2 6
252.0621 107654.9 26
253.0574 442129.3 108
253.07 77031.1 18
254.0414 56873.4 13
254.0652 398285.3 97
255.0495 171001.3 42
255.0728 239238.2 58
256.0569 500970.7 123
257.0283 13662.3 3
258.0357 19296.5 4
258.0584 11281.7 2
259.0439 22723.1 5
259.0667 46198.8 11
260.0742 78758.6 19
261.0697 59937.9 14
261.0827 47027 11
262.0774 93020 22
263.0612 17550.2 4
263.0855 41121.9 10
265.0563 11392.9 2
266.0657 18841.3 4
267.0726 67858.2 16
268.0565 23338.7 5
268.0808 23256.1 5
269.0645 22898.2 5
269.0895 11487 2
270.0599 34647.1 8
270.0729 38778.5 9
271.0678 19781.6 4
275.0849 14635.5 3
276.0698 14569.4 3
277.0774 17297.1 4
279.0725 10913.6 2
283.0684 23857.3 5
297.0822 10075.5 2
//
