ACCESSION: MSBNK-Eawag-EQ362006
RECORD_TITLE: Sarafloxacin; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 4.7 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$SPLASH: splash10-0a6r-0590000000-cb1034859aef55b5a527
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.83
51.0229 C4H3+ 1 51.0229 -1.3
53.0022 C3HO+ 1 53.0022 -0.4
53.0386 C4H5+ 1 53.0386 -0.5
54.0339 C3H4N+ 1 54.0338 0.45
56.0495 C3H6N+ 1 56.0495 0.26
57.0573 C3H7N+ 1 57.0573 -0.19
58.0652 C3H8N+ 1 58.0651 0.42
59.0291 C3H4F+ 1 59.0292 -1.44
63.0228 C5H3+ 2 63.0229 -1.37
65.0386 C5H5+ 2 65.0386 0.21
68.0131 C3H2NO+ 1 68.0131 0.15
68.0495 C4H6N+ 1 68.0495 -0.23
69.0447 C3H5N2+ 1 69.0447 -0.79
70.0651 C4H8N+ 1 70.0651 0.06
71.0291 C4H4F+ 1 71.0292 -0.63
71.0603 C3H7N2+ 1 71.0604 -0.49
74.0151 C6H2+ 2 74.0151 -0.56
75.0229 C6H3+ 2 75.0229 -0.62
80.0494 C5H6N+ 1 80.0495 -0.69
81.0135 C5H2F+ 2 81.0135 -0.3
81.0448 C4H5N2+ 1 81.0447 0.44
83.0291 C5H4F+ 2 83.0292 -0.3
83.0603 C4H7N2+ 1 83.0604 -0.42
84.0369 C5H5F+ 2 84.037 -0.95
87.023 C7H3+ 2 87.0229 0.38
89.0386 C7H5+ 2 89.0386 0.04
90.0338 C6H4N+ 1 90.0338 -0.06
90.0464 C7H6+ 2 90.0464 -0.24
91.0543 C7H7+ 2 91.0542 0.59
92.0495 C6H6N+ 1 92.0495 0.26
94.0651 C6H8N+ 1 94.0651 0.05
95.029 CH3F2N3+ 2 95.029 0.79
95.0492 C6H7O+ 2 95.0491 0.41
96.0369 C6H5F+ 2 96.037 -0.73
96.0444 C5H6NO+ 1 96.0444 0.1
97.0447 C6H6F+ 2 97.0448 -0.87
98.0402 C5H5FN+ 1 98.0401 1.49
101.0385 C8H5+ 2 101.0386 -0.36
102.0338 C7H4N+ 1 102.0338 -0.05
102.0464 C8H6+ 2 102.0464 -0.51
103.0542 C8H7+ 2 103.0542 0.03
104.0494 C7H6N+ 1 104.0495 -0.34
105.0448 C6H5N2+ 1 105.0447 0.34
107.0292 C7H4F+ 2 107.0292 0.05
108.0244 C6H3FN+ 1 108.0244 -0.03
108.037 C7H5F+ 2 108.037 0
109.0448 C7H6F+ 2 109.0448 0.23
110.0401 C6H5FN+ 1 110.0401 0.33
112.0319 C6H5FO+ 2 112.0319 -0.31
113.0396 C6H6FO+ 2 113.0397 -0.88
114.0339 C8H4N+ 1 114.0338 0.92
115.0417 C8H5N+ 1 115.0417 0.69
115.0542 C9H7+ 2 115.0542 0.2
116.0495 C8H6N+ 1 116.0495 -0.05
117.0449 C7H5N2+ 1 117.0447 1.67
117.0573 C8H7N+ 1 117.0573 0.08
118.0287 C7H4NO+ 1 118.0287 0
118.0652 C8H8N+ 1 118.0651 0.29
119.0493 C8H7O+ 2 119.0491 0.91
120.037 C8H5F+ 2 120.037 0.25
120.0444 C7H6NO+ 1 120.0444 0.25
121.0324 C7H4FN+ 1 121.0322 1.58
121.0448 C8H6F+ 2 121.0448 0.13
122.0401 C7H5FN+ 1 122.0401 0.05
123.0241 C7H4FO+ 2 123.0241 0.33
123.0353 C6H4FN2+ 1 123.0353 -0.02
123.0479 C7H6FN+ 1 123.0479 -0.07
123.0605 C8H8F+ 2 123.0605 0.69
124.0557 C7H7FN+ 1 124.0557 0.05
126.0342 C9H4N+ 1 126.0338 2.65
127.0417 C9H5N+ 1 127.0417 0
127.0545 C10H7+ 2 127.0542 1.99
128.0495 C9H6N+ 1 128.0495 0.11
129.0447 C8H5N2+ 1 129.0447 0.04
129.0573 C9H7N+ 1 129.0573 0.07
130.0652 C9H8N+ 1 130.0651 0.57
131.0604 C8H7N2+ 1 131.0604 0.27
131.0734 C9H9N+ 1 131.073 3.05
132.0243 C8H3FN+ 1 132.0244 -0.63
132.0444 C8H6NO+ 1 132.0444 -0.15
133.0323 C8H4FN+ 1 133.0322 0.69
133.0448 C9H6F+ 2 133.0448 0.19
134.0401 C8H5FN+ 1 134.0401 0.2
134.06 C8H8NO+ 1 134.06 -0.15
135.0478 C8H6FN+ 1 135.0479 -0.29
136.0191 C7H3FNO+ 1 136.0193 -1.38
136.0557 C8H7FN+ 1 136.0557 0.34
137.051 C7H6FN2+ 1 137.051 0.05
137.0634 C8H8FN+ 1 137.0635 -0.72
138.0349 C7H5FNO+ 1 138.035 -0.86
140.0268 C7H5FO2+ 2 140.0268 -0.14
140.0496 C10H6N+ 1 140.0495 0.53
141.0446 C9H5N2+ 1 141.0447 -0.95
141.0574 C10H7N+ 1 141.0573 0.56
142.0527 C9H6N2+ 1 142.0525 1.2
142.0652 C10H8N+ 1 142.0651 0.59
143.0605 C9H7N2+ 1 143.0604 0.74
143.0731 C10H9N+ 1 143.073 0.76
144.0445 C9H6NO+ 1 144.0444 0.83
144.0556 C8H6N3+ 1 144.0556 -0.23
144.0685 C9H8N2+ 1 144.0682 2.36
144.0808 C10H10N+ 1 144.0808 0.45
145.0761 C9H9N2+ 1 145.076 0.38
146.0401 C9H5FN+ 1 146.0401 0.04
146.06 C9H8NO+ 1 146.06 -0.48
147.0242 C9H4FO+ 2 147.0241 0.82
147.0353 C8H4FN2+ 1 147.0353 -0.09
147.0479 C9H6FN+ 1 147.0479 0.01
148.0557 C9H7FN+ 1 148.0557 0.11
149.0398 C4H5F2N3O+ 2 149.0395 2.08
149.0511 C8H6FN2+ 1 149.051 0.79
149.0635 C9H8FN+ 1 149.0635 0.14
150.0349 C8H5FNO+ 1 150.035 -0.46
150.0588 C8H7FN2+ 1 150.0588 -0.19
150.0713 C9H9FN+ 1 150.0714 -0.03
151.0429 C8H6FNO+ 1 151.0428 0.57
151.0542 C12H7+ 2 151.0542 -0.04
151.0667 C8H8FN2+ 1 151.0666 0.78
152.0506 C8H7FNO+ 1 152.0506 0.01
153.0448 C10H5N2+ 1 153.0447 0.56
154.0398 C9H4N3+ 1 154.04 -1.19
154.0526 C10H6N2+ 1 154.0525 0.59
154.0654 C11H8N+ 1 154.0651 1.65
155.0604 C10H7N2+ 1 155.0604 0.16
156.0446 C10H6NO+ 1 156.0444 1.09
156.0556 C9H6N3+ 1 156.0556 0.11
156.0682 C10H8N2+ 1 156.0682 0.26
157.0451 C11H6F+ 2 157.0448 1.56
157.0761 C10H9N2+ 1 157.076 0.61
158.0401 C10H5FN+ 1 158.0401 0.36
159.0353 C9H4FN2+ 1 159.0353 -0.02
159.0481 C10H6FN+ 1 159.0479 1.64
159.0551 C9H7N2O+ 1 159.0553 -1.25
160.0432 C9H5FN2+ 1 160.0431 0.64
160.0556 C10H7FN+ 1 160.0557 -0.59
161.0512 C9H6FN2+ 1 161.051 1.35
161.0636 C10H8FN+ 1 161.0635 0.38
162.0351 C9H5FNO+ 1 162.035 0.87
162.0463 C8H5FN3+ 2 162.0462 0.54
162.0716 C10H9FN+ 1 162.0714 1.21
163.0428 C9H6FNO+ 1 163.0428 -0.14
163.0669 C9H8FN2+ 1 163.0666 1.64
164.0506 C9H7FNO+ 1 164.0506 -0.17
165.0221 C8H4FNO2+ 1 165.0221 0.44
165.0447 C11H5N2+ 1 165.0447 -0.15
165.0701 C5H9F2N3O+ 3 165.0708 -4.12
166.0527 C11H6N2+ 1 166.0525 1.09
166.0658 C9H9FNO+ 2 166.0663 -2.94
167.0606 C11H7N2+ 1 167.0604 1.05
168.056 C10H6N3+ 2 168.0556 2.54
168.0683 C11H8N2+ 1 168.0682 0.54
169.0648 C12H9O+ 2 169.0648 -0.13
169.0761 C11H9N2+ 1 169.076 0.56
170.0527 C12H7F+ 2 170.0526 0.59
170.0711 C10H8N3+ 1 170.0713 -1.02
170.0837 C11H10N2+ 1 170.0838 -0.65
171.0548 C10H7N2O+ 1 171.0553 -2.68
171.0917 C11H11N2+ 1 171.0917 0.09
172.0556 C11H7FN+ 1 172.0557 -0.55
173.0511 C10H6FN2+ 1 173.051 0.56
174.0589 C10H7FN2+ 1 174.0588 0.59
175.0356 C11H5F2+ 1 175.0354 1.41
175.0667 C10H8FN2+ 1 175.0666 0.73
176.0437 C11H6F2+ 1 176.0432 2.74
176.0507 C10H7FNO+ 1 176.0506 0.35
176.0621 C14H8+ 3 176.0621 0.39
176.0746 C10H9FN2+ 1 176.0744 0.92
177.0459 C9H6FN2O+ 1 177.0459 0.24
177.0582 C13H7N+ 2 177.0573 4.91
177.0699 C14H9+ 2 177.0699 0.24
178.0538 C9H7FN2O+ 1 178.0537 0.44
178.0656 C13H8N+ 2 178.0651 2.72
179.0378 C9H6FNO2+ 1 179.0377 0.29
179.0609 C9H8FN2O+ 2 179.0615 -3.45
180.0455 C9H7FNO2+ 1 180.0455 -0.18
181.0447 C13H6F+ 2 181.0448 -0.36
181.076 C12H9N2+ 1 181.076 0.08
182.0399 C12H5FN+ 1 182.0401 -0.79
182.0526 C13H7F+ 2 182.0526 0.06
182.0713 C11H8N3+ 1 182.0713 0.36
182.0838 C12H10N2+ 1 182.0838 -0.22
183.0606 C13H8F+ 2 183.0605 0.96
184.0557 C12H7FN+ 1 184.0557 0.2
184.0633 C11H8N2O+ 1 184.0631 0.9
185.0511 C11H6FN2+ 1 185.051 0.9
185.0638 C12H8FN+ 2 185.0635 1.46
185.0712 C11H9N2O+ 2 185.0709 1.68
186.0485 C12H7FO+ 2 186.0475 4.97
186.0589 C11H7FN2+ 1 186.0588 0.6
186.0716 C12H9FN+ 2 186.0714 1.16
187.0555 C12H8FO+ 2 187.0554 0.64
187.0667 C11H8FN2+ 1 187.0666 0.63
188.0429 C12H6F2+ 1 188.0432 -1.8
188.05 C11H7FNO+ 2 188.0506 -3.29
188.0745 C11H9FN2+ 1 188.0744 0.33
189.0457 C10H6FN2O+ 1 189.0459 -0.83
189.0575 C14H7N+ 2 189.0573 1.21
189.0823 C11H10FN2+ 1 189.0823 0.3
190.0651 C14H8N+ 1 190.0651 -0.24
191.0616 C10H8FN2O+ 1 191.0615 0.33
191.0727 C14H9N+ 1 191.073 -1.1
192.0452 C10H7FNO2+ 2 192.0455 -1.68
194.0403 C13H5FN+ 2 194.0401 1.42
194.0526 C14H7F+ 2 194.0526 0.05
194.0608 C10H9FNO2+ 2 194.0612 -2.03
195.0484 C13H6FN+ 2 195.0479 2.52
196.0559 C13H7FN+ 2 196.0557 1
196.0685 C14H9F+ 3 196.0683 0.92
197.0511 C12H6FN2+ 2 197.051 0.9
197.0635 C13H8FN+ 1 197.0635 0.01
197.0761 C14H10F+ 2 197.0761 -0.03
198.0718 C10H10F2NO+ 2 198.0725 -3.52
199.0354 C13H5F2+ 1 199.0354 0.19
200.0433 C13H6F2+ 1 200.0432 0.51
201.0511 C13H7F2+ 1 201.051 0.08
202.0461 C12H6F2N+ 1 202.0463 -0.8
202.054 C11H7FN2O+ 2 202.0537 1.42
202.0658 C15H8N+ 2 202.0651 3.29
203.0537 C12H7F2N+ 1 203.0541 -2.1
203.0616 C11H8FN2O+ 1 203.0615 0.41
203.0728 C15H9N+ 1 203.073 -0.84
204.0381 C12H6F2O+ 1 204.0381 0.04
204.0551 C13H6N3+ 1 204.0556 -2.47
204.0622 C12H8F2N+ 1 204.0619 1.17
204.081 C15H10N+ 2 204.0808 0.9
206.0401 C14H5FN+ 1 206.0401 0.32
207.0486 C14H6FN+ 2 207.0479 3.39
208.0558 C14H7FN+ 2 208.0557 0.61
209.0636 C14H8FN+ 2 209.0635 0.48
210.0714 C14H9FN+ 1 210.0714 0.17
211.0669 C13H8FN2+ 2 211.0666 1.55
211.0793 C14H10FN+ 2 211.0792 0.62
212.0514 C13H7FNO+ 2 212.0506 3.92
213.0386 C13H5F2N+ 1 213.0385 0.91
214.0461 C13H6F2N+ 1 214.0463 -0.71
214.0586 C14H8F2+ 1 214.0589 -1.3
214.0662 C13H9FNO+ 2 214.0663 -0.46
215.0534 C13H7F2N+ 1 215.0541 -3.15
216.0617 C13H8F2N+ 1 216.0619 -1.12
217.0774 C12H10FN2O+ 2 217.0772 1.25
218.0608 C12H9FNO2+ 2 218.0612 -1.71
219.048 C15H6FN+ 2 219.0479 0.6
219.0572 C11H8FN2O2+ 2 219.0564 3.41
220.0559 C15H7FN+ 2 220.0557 0.85
221.051 C11H7F2N2O+ 2 221.0521 -4.91
221.0635 C15H8FN+ 1 221.0635 -0.22
221.0725 C11H10FN2O2+ 2 221.0721 1.94
222.0593 C11H8F2N2O+ 2 222.0599 -2.57
222.0714 C15H9FN+ 2 222.0714 0.3
223.0668 C14H8FN2+ 2 223.0666 0.66
223.0791 C15H10FN+ 1 223.0792 -0.17
224.0514 C11H8F2NO2+ 2 224.0518 -1.61
224.0746 C14H9FN2+ 2 224.0744 0.77
224.0871 C15H11FN+ 2 224.087 0.38
225.0496 C7H7N5O4+ 1 225.0493 1.62
225.0588 C11H9F2NO2+ 2 225.0596 -3.54
225.0823 C14H10FN2+ 2 225.0823 0.43
226.0463 C14H6F2N+ 1 226.0463 0.12
226.0663 C14H9FNO+ 2 226.0663 0.36
226.09 C14H11FN2+ 1 226.0901 -0.26
227.0542 C14H7F2N+ 1 227.0541 0.5
228.062 C14H8F2N+ 1 228.0619 0.47
229.0574 C13H7F2N2+ 1 229.0572 1.17
229.0699 C14H9F2N+ 1 229.0698 0.54
230.0413 C13H6F2NO+ 1 230.0412 0.41
230.0659 C13H8F2N2+ 1 230.065 4.06
231.0472 C16H6FN+ 1 231.0479 -3.07
231.0728 C13H9F2N2+ 1 231.0728 -0.18
231.0917 C16H11N2+ 2 231.0917 0.28
232.033 C13H6F2O2+ 2 232.033 -0.29
232.056 C16H7FN+ 2 232.0557 1.32
233.0523 C12H7F2N2O+ 1 233.0521 0.83
233.0636 C16H8FN+ 2 233.0635 0.18
234.059 C15H7FN2+ 2 234.0588 0.78
234.0715 C16H9FN+ 2 234.0714 0.58
235.0668 C15H8FN2+ 2 235.0666 0.63
235.0792 C16H10FN+ 2 235.0792 0.09
236.0519 C12H8F2NO2+ 1 236.0518 0.42
236.0624 C19H8+ 4 236.0621 1.43
236.0746 C15H9FN2+ 2 236.0744 0.56
236.0868 C16H11FN+ 1 236.087 -0.74
237.0822 C15H10FN2+ 2 237.0823 -0.05
238.0473 C15H6F2N+ 1 238.0463 4.15
238.0665 C15H9FNO+ 2 238.0663 0.76
239.054 C15H7F2N+ 1 239.0541 -0.62
239.074 C15H10FNO+ 2 239.0741 -0.43
240.062 C15H8F2N+ 1 240.0619 0.37
241.057 C14H7F2N2+ 1 241.0572 -0.92
241.0699 C15H9F2N+ 1 241.0698 0.59
242.065 C14H8F2N2+ 1 242.065 -0.07
242.0777 C15H10F2N+ 1 242.0776 0.28
243.0491 C14H7F2NO+ 1 243.049 0.4
243.0719 C14H9F2N2+ 1 243.0728 -3.63
244.0806 C14H10F2N2+ 1 244.0807 -0.15
245.0647 C14H9F2NO+ 2 245.0647 0.07
246.0598 C13H8F2N2O+ 2 246.0599 -0.61
246.0725 C14H10F2NO+ 2 246.0725 -0.03
246.096 C14H12F2N2+ 1 246.0963 -1.16
247.0665 C16H8FN2+ 1 247.0666 -0.38
248.0747 C16H9FN2+ 2 248.0744 1.26
248.0866 C17H11FN+ 1 248.087 -1.59
249.0698 C20H9+ 4 249.0699 -0.31
249.0822 C16H10FN2+ 2 249.0823 -0.05
250.0662 C16H9FNO+ 3 250.0663 -0.15
250.09 C16H11FN2+ 2 250.0901 -0.23
251.0617 C12H9F2N2O2+ 2 251.0627 -3.98
251.074 C16H10FNO+ 3 251.0741 -0.17
251.0857 C20H11+ 4 251.0855 0.77
251.0982 C16H12FN2+ 2 251.0979 1.02
252.0617 C16H8F2N+ 1 252.0619 -0.96
252.0823 C16H11FNO+ 2 252.0819 1.59
253.0567 C15H7F2N2+ 1 253.0572 -1.86
253.0698 C16H9F2N+ 1 253.0698 0.33
254.0652 C15H8F2N2+ 1 254.065 0.84
254.0776 C16H10F2N+ 1 254.0776 0.23
255.0493 C15H7F2NO+ 1 255.049 1.13
255.0729 C15H9F2N2+ 1 255.0728 0.23
256.0569 C15H8F2NO+ 2 256.0568 0.36
257.0646 C15H9F2NO+ 2 257.0647 -0.12
257.0865 C12H13F2NO3+ 1 257.0858 2.8
258.0598 C17H7FN2+ 2 258.0588 3.81
258.0727 C15H10F2NO+ 1 258.0725 0.9
259.0445 C14H7F2NO2+ 1 259.0439 2.06
259.0667 C17H8FN2+ 2 259.0666 0.22
259.0868 C17H11N2O+ 2 259.0866 0.7
260.0745 C17H9FN2+ 2 260.0744 0.39
261.0694 C16H8FN3+ 1 261.0697 -0.91
261.0822 C17H10FN2+ 2 261.0823 -0.2
262.0777 C16H9FN3+ 3 262.0775 0.91
262.0899 C17H11FN2+ 2 262.0901 -0.49
263.0619 C16H8FN2O+ 2 263.0615 1.38
263.0854 C16H10FN3+ 3 263.0853 0.2
263.0983 C17H12FN2+ 2 263.0979 1.7
264.0935 C16H11FN3+ 3 264.0932 1.32
264.1062 C17H13FN2+ 2 264.1057 1.98
265.0562 C16H7F2N2+ 1 265.0572 -3.78
265.0774 C16H10FN2O+ 2 265.0772 0.84
265.1008 C16H12FN3+ 1 265.101 -0.82
266.0649 C16H8F2N2+ 1 266.065 -0.47
267.0727 C16H9F2N2+ 1 267.0728 -0.53
268.0567 C16H8F2NO+ 2 268.0568 -0.55
268.0805 C16H10F2N2+ 1 268.0807 -0.43
269.0649 C16H9F2NO+ 1 269.0647 0.89
269.0885 C16H11F2N2+ 1 269.0885 0.07
270.0596 C15H8F2N2O+ 2 270.0599 -1.04
270.0726 C16H10F2NO+ 2 270.0725 0.42
270.0956 C16H12F2N2+ 1 270.0963 -2.43
271.044 C15H7F2NO2+ 2 271.0439 0.27
271.0675 C15H9F2N2O+ 2 271.0677 -0.87
271.0807 C16H11F2NO+ 1 271.0803 1.4
272.0756 C15H10F2N2O+ 2 272.0756 0
272.0884 C16H12F2NO+ 2 272.0881 0.78
273.0833 C15H11F2N2O+ 2 273.0834 -0.24
274.0778 C17H9FN3+ 3 274.0775 1.01
274.0904 C18H11FN2+ 2 274.0901 1.1
275.0858 C17H10FN3+ 3 275.0853 1.83
276.0694 C17H9FN2O+ 3 276.0693 0.17
276.0932 C17H11FN3+ 3 276.0932 0.25
277.0772 C14H11F2N2O2+ 3 277.0783 -4.01
277.1007 C17H12FN3+ 1 277.101 -0.89
278.0851 C17H11FN2O+ 3 278.085 0.31
278.1099 C17H13FN3+ 3 278.1088 3.8
279.0734 C17H9F2N2+ 1 279.0728 2.11
279.0929 C17H12FN2O+ 3 279.0928 0.26
280.0793 C14H12F2NO3+ 1 280.078 4.55
281.0517 C16H7F2N2O+ 2 281.0521 -1.41
281.0888 C17H11F2N2+ 1 281.0885 1.17
282.0367 C16H6F2NO2+ 1 282.0361 2.26
282.059 C19H7FN2+ 2 282.0588 0.68
282.0725 C17H10F2NO+ 2 282.0725 0.05
283.0676 C16H9F2N2O+ 2 283.0677 -0.41
284.0755 C16H10F2N2O+ 2 284.0756 -0.21
285.0835 C16H11F2N2O+ 2 285.0834 0.3
287.0386 C15H7F2NO3+ 2 287.0389 -0.91
289.0547 C15H9F2NO3+ 2 289.0545 0.62
290.0724 C17H9FN3O+ 4 290.0724 -0.02
290.1084 C18H13FN3+ 1 290.1088 -1.52
291.0934 C18H12FN2O+ 2 291.0928 1.93
291.1167 C18H14FN3+ 3 291.1166 0.22
292.0881 C14H12F2N3O2+ 4 292.0892 -3.9
295.0679 C17H9F2N2O+ 2 295.0677 0.66
297.0833 C17H11F2N2O+ 2 297.0834 -0.15
299.0993 C20H12FN2+ 2 299.0979 4.64
304.0888 C18H11FN3O+ 3 304.0881 2.51
305.0738 C15H11F2N2O3+ 1 305.0732 1.85
306.1042 C18H13FN3O+ 3 306.1037 1.51
311.0627 C20H8FN2O+ 2 311.0615 3.96
318.0673 C18H9FN3O2+ 3 318.0673 -0.16
318.1035 C19H13FN3O+ 2 318.1037 -0.65
320.0829 C18H11FN3O2+ 3 320.083 -0.13
325.0792 C18H11F2N2O2+ 1 325.0783 2.64
329.0727 C20H10FN2O2+ 2 329.0721 1.73
338.0933 C18H13FN3O3+ 1 338.0935 -0.76
PK$NUM_PEAK: 399
PK$PEAK: m/z int. rel.int.
50.0151 15753.6 3
51.0229 45181.9 8
53.0022 72902.3 14
53.0386 51869 10
54.0339 11178.9 2
56.0495 727022.2 142
57.0573 27129.2 5
58.0652 162748 31
59.0291 14402.2 2
63.0228 109543.1 21
65.0386 41965.5 8
68.0131 18656.8 3
68.0495 285208.5 55
69.0447 24018.6 4
70.0651 326432 63
71.0291 21470.6 4
71.0603 11660.3 2
74.0151 22637.9 4
75.0229 240086.3 47
77.0384 113971.5938 22
80.0494 22971.4 4
81.0135 12833.2 2
81.0448 18072.4 3
83.0291 480756.1 94
83.0603 80501.4 15
84.0369 46438.2 9
87.023 45459.4 8
89.0386 1153574.2 225
90.0338 55912.1 10
90.0464 50101.3 9
91.0543 154882.6 30
92.0495 22690.9 4
94.0651 69932.5 13
95.029 99901.8 19
95.0492 145799 28
96.0369 106768.3 20
96.0444 46649.5 9
97.0447 49069.1 9
98.0402 23865.6 4
101.0385 127030.5 24
102.0338 14220.4 2
102.0464 92520.6 18
103.0542 464900.4 91
104.0494 206264.7 40
105.0448 185286.8 36
107.0292 1315932.4 257
108.0244 59536.8 11
108.037 418489 81
109.0448 1284880.9 251
110.0401 302927.8 59
112.0319 17767.3 3
113.0396 126302.8 24
114.0339 85384.7 16
115.0417 48311.2 9
115.0542 328353.9 64
116.0495 670458.6 131
117.0449 16898.9 3
117.0573 269107.6 52
118.0287 19459.7 3
118.0652 58958.4 11
119.0493 139457.9 27
120.037 162105.8 31
120.0444 45906.5 8
121.0324 43047.7 8
121.0448 529105.2 103
122.0401 794194.6 155
123.0241 237987.7 46
123.0353 444767.8 87
123.0479 117098.1 22
123.0605 24986.8 4
124.0557 105594.2 20
126.0342 26411.3 5
127.0417 24012.8 4
127.0545 17976.3 3
128.0495 1917718.4 375
129.0447 777910.8 152
129.0573 195193.9 38
130.0652 550052.2 107
131.0604 231853.1 45
131.0734 12380.3 2
132.0243 63221.7 12
132.0444 59721 11
133.0323 77717.7 15
133.0448 402362.3 78
134.0401 1798593.1 352
134.06 389963.3 76
135.0478 958863.1 187
136.0191 23320.8 4
136.0557 395797.6 77
137.051 54692.8 10
137.0634 14298.6 2
138.0349 65626.5 12
140.0268 18943.7 3
140.0496 145745.3 28
141.0446 59044.2 11
141.0574 95012.6 18
142.0527 69548.8 13
142.0652 151112.6 29
143.0605 226127.7 44
143.0731 125858.1 24
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144.0556 218408.4 42
144.0685 18552.3 3
144.0808 75886 14
145.0761 41963 8
146.0401 570890.2 111
146.06 113913.2 22
147.0242 191964.4 37
147.0353 63788.6 12
147.0479 187293.2 36
148.0557 3066927.2 600
149.0398 26475.7 5
149.0511 185144.9 36
149.0635 122203.9 23
150.0349 82942.5 16
150.0588 44435.6 8
150.0713 66179.4 12
151.0429 74902.1 14
151.0542 12540 2
151.0667 12738.3 2
152.0506 562515.1 110
153.0448 77587.7 15
154.0398 53197.9 10
154.0526 60327.2 11
154.0654 28005.6 5
155.0604 1212647 237
156.0446 131586.6 25
156.0556 23679 4
156.0682 376115.5 73
157.0451 51018.4 9
157.0761 56707.4 11
158.0401 543466.4 106
159.0353 26629.1 5
159.0481 42425.6 8
159.0551 48257.8 9
160.0432 187734.2 36
160.0556 54334.3 10
161.0512 268087.4 52
161.0636 53751.9 10
162.0351 169654.8 33
162.0463 119329.8 23
162.0716 122590.4 24
163.0428 56157.9 11
163.0541 105003.8047 20
163.0669 27331.8 5
164.0506 324075.8 63
165.0221 18775.8 3
165.0447 51269.2 10
165.0701 12387.5 2
166.0527 51573.4 10
166.0658 15520 3
167.0606 39770.1 7
168.056 78671.7 15
168.0683 43483.9 8
169.0648 21966.8 4
169.0761 196016.7 38
170.0527 81345 15
170.0711 25346.2 4
170.0837 43538 8
171.0548 39104.2 7
171.0917 433029.3 84
172.0556 47369.1 9
173.0511 1031171.8 201
174.0589 1936307.2 379
175.0356 20337.8 3
175.0667 312947 61
176.0437 20737.9 4
176.0507 148723.6 29
176.0621 51451.6 10
176.0746 68858.8 13
177.0459 54786.1 10
177.0582 45645.2 8
177.0699 73169.6 14
178.0538 16664.1 3
178.0656 45941.4 8
179.0378 20974.5 4
179.0609 66733.8 13
180.0455 522829.9 102
181.0447 258339.7 50
181.076 56026.2 10
182.0399 68029.1 13
182.0526 158041.2 30
182.0713 20408.9 3
182.0838 19519.4 3
183.0606 1049492.1 205
184.0557 315988.1 61
184.0633 118133.4 23
185.0511 123589.8 24
185.0638 104610.5 20
185.0712 19249.5 3
186.0485 81206.7 15
186.0589 388073.3 76
186.0716 67749 13
187.0555 63410.1 12
187.0667 87536.2 17
188.0429 81979.6 16
188.05 104198.9 20
188.0745 83746.5 16
189.0457 87322.5 17
189.0575 59283.2 11
189.0823 332474.6 65
190.0651 414304.9 81
191.0616 26543 5
191.0727 66629.6 13
192.0452 41664.7 8
194.0403 14657.3 2
194.0526 21722.2 4
194.0608 88225.7 17
195.0484 132666.3 25
196.0559 340021.7 66
196.0685 116739 22
197.0511 108241.4 21
197.0635 150912.2 29
197.0761 25748.8 5
198.0718 222096.5 43
199.0354 63895.4 12
200.0433 269946.4 52
201.0511 2053243.9 402
202.0461 287444.6 56
202.054 30110.9 5
202.0658 61323.8 12
203.0537 203881.3 39
203.0616 651509.6 127
203.0728 49396.8 9
204.0381 148631.9 29
204.0551 45270.8 8
204.0622 49405 9
204.081 122472.2 23
206.0401 52617.1 10
207.0486 101814.1 19
207.0604 115071.6172 22
208.0558 1993033.6 390
209.0636 2901168 568
210.0714 523814.3 102
211.0669 82176.5 16
211.0793 232913.2 45
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213.0386 19406 3
214.0461 176872.4 34
214.0586 61295.1 12
214.0662 64344.6 12
215.0534 256751.2 50
216.0617 510550.3 100
217.0774 43121.4 8
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221.051 71626.8 14
221.0635 217700.1 42
221.0725 19983.4 3
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222.0714 1210711.1 237
223.0668 732718.7 143
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224.0514 80723.1 15
224.0746 172673 33
224.0871 299541.8 58
225.0496 18549.7 3
225.0588 70756.6 13
225.0823 80652.9 15
226.0463 1100088.5 215
226.0663 119090.3 23
226.09 135200.8 26
227.0542 5099896 999
228.062 2210637 433
229.0574 484907.5 94
229.0699 2171490.5 425
230.0413 44141.1 8
230.0659 137775 26
231.0472 20110.1 3
231.0728 57577.9 11
231.0917 48355.7 9
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232.056 107580.1 21
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235.0668 633854.2 124
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236.0519 131474.4 25
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237.0591 233230.0313 45
237.0822 703765.7 137
238.0473 120253.9 23
238.0665 529420.5 103
239.054 531804.9 104
239.074 42598.6 8
240.062 1293050.6 253
241.057 262871.2 51
241.0699 232259.7 45
242.065 230896 45
242.0777 618682.7 121
243.0491 44781.9 8
243.0719 184854.9 36
244.0583 111648.6016 21
244.0806 1341906.2 262
245.0647 463218 90
246.0598 19140.9 3
246.0725 45248.7 8
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247.0665 197184.4 38
248.0747 243107.4 47
248.0866 21603.2 4
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250.0662 98318.5 19
250.09 696780.9 136
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251.0982 108518.6 21
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253.0567 184095.8 36
253.0698 205870.8 40
254.0652 719937.9 141
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255.0493 601443.9 117
255.0729 4897203 959
256.0569 3199757 626
257.0646 415289.4 81
257.0865 101024.8 19
258.0598 27785.1 5
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259.0445 85366.9 16
259.0667 46109 9
259.0868 18714.5 3
260.0745 307455.1 60
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262.0777 402882.5 78
262.0899 58285.2 11
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263.0854 656919.4 128
263.0983 155491.5 30
264.0935 223644.6 43
264.1062 27971.4 5
265.0562 23938.8 4
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265.1008 64993.6 12
266.0649 42739.3 8
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269.0649 128313.9 25
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274.0904 20007 3
275.0858 83316.6 16
276.0694 55149.6 10
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278.0851 69078.5 13
278.1099 16057.2 3
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279.0929 258682.8 50
280.0793 34031.7 6
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325.0792 16766.7 3
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338.0933 25444.5 4
//
