ACCESSION: MSBNK-LCSB-LU107005
RECORD_TITLE: Thiazopyr; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1070
COMMENT: DATASET 20200303_ENTACT_RP_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9530
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9527
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Thiazopyr
CH$NAME: methyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H17F5N2O2S
CH$EXACT_MASS: 396.0931
CH$SMILES: COC(=O)C1=C(CC(C)C)C(C2=NCCS2)=C(N=C1C(F)F)C(F)(F)F
CH$IUPAC: InChI=1S/C16H17F5N2O2S/c1-7(2)6-8-9(15(24)25-3)11(13(17)18)23-12(16(19,20)21)10(8)14-22-4-5-26-14/h7,13H,4-6H2,1-3H3
CH$LINK: CAS
117718-60-2
CH$LINK: PUBCHEM
CID:91776
CH$LINK: INCHIKEY
YIJZJEYQBAAWRJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
82873
AC$INSTRUMENT: Q Exactive 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
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.344 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 397.1004
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 21342952.75
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-03fr-1290000000-063fb32ea0a4adb3a220
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 1.63
57.9872 C2H2S+ 1 57.9872 1.18
58.995 C2H3S+ 1 58.995 0.6
60.0029 C2H4S+ 1 60.0028 0.87
61.0107 C2H5S+ 1 61.0106 0.45
62.97 CFS+ 1 62.9699 0.66
68.9795 C3HS+ 2 68.9793 2.43
68.9948 CF3+ 1 68.9947 1.3
73.0649 C4H9O+ 2 73.0648 0.89
75.0263 C3H7S+ 2 75.0263 -0.56
76.0216 C2H6NS+ 1 76.0215 0.8
88.0217 C3H6NS+ 3 88.0215 1.21
96.0057 C2HF3N+ 1 96.0056 1.96
103.0543 C8H7+ 4 103.0542 0.77
107.0293 C7H4F+ 2 107.0292 1.46
107.9713 C2F2NS+ 1 107.9714 -0.62
114.0341 C8H4N+ 3 114.0338 2.05
115.0543 C9H7+ 4 115.0542 0.26
116.0494 F5H7N+ 4 116.0493 0.57
121.0449 C8H6F+ 3 121.0448 0.63
122.0401 C7H5FN+ 3 122.0401 0.29
127.0356 C7H5F2+ 2 127.0354 1.57
127.0548 C10H7+ 5 127.0542 4.4
128.0496 C9H6N+ 4 128.0495 1.19
128.062 C10H8+ 4 128.0621 -0.26
129.0447 C8H5N2+ 4 129.0447 0.16
129.0699 C10H9+ 4 129.0699 0.35
130.0653 C9H8N+ 4 130.0651 1.33
131.0604 C8H7N2+ 4 131.0604 0.08
133.0448 C9H6F+ 4 133.0448 0.24
134.04 C8H5FN+ 4 134.0401 -0.41
136.993 C6H3NOS+ 3 136.993 -0.22
139.0015 C7H4FS+ 4 139.0012 2.1
140.0307 C7H4F2N+ 4 140.0306 0.43
140.0496 C10H6N+ 4 140.0495 0.98
141.0577 C10H7N+ 4 141.0573 2.62
142.0655 C10H8N+ 5 142.0651 2.51
144.081 C10H10N+ 5 144.0808 1.57
145.0649 C10H9O+ 5 145.0648 1.09
146.0059 C8H4NS+ 4 146.0059 0.23
146.04 C9H5FN+ 4 146.0401 -0.25
146.0532 C10H7F+ 4 146.0526 3.6
146.0602 C9H8NO+ 6 146.06 0.81
147.014 C8H5NS+ 5 147.0137 2.11
147.0355 C8H4FN2+ 5 147.0353 1.56
147.0605 C10H8F+ 4 147.0605 0.28
148.0214 F5H7NS+ 5 148.0214 0.31
148.0558 C9H7FN+ 4 148.0557 0.42
149.0513 C8H6FN2+ 5 149.051 2.5
151.0352 C9H5F2+ 4 151.0354 -1.42
151.9965 C7H3FNS+ 5 151.9965 0.29
152.031 C8H4F2N+ 6 152.0306 2.45
152.0498 C11H6N+ 6 152.0495 2.25
153.0045 C7H4FNS+ 4 153.0043 1.31
153.0385 C8H5F2N+ 6 153.0385 0.26
153.045 C10H5N2+ 5 153.0447 2.08
154.0652 C11H8N+ 6 154.0651 0.48
155.0605 C10H7N2+ 5 155.0604 1.11
156.0682 C10H8N2+ 5 156.0682 -0.05
156.0809 C11H10N+ 6 156.0808 0.91
156.9921 C7H3F2S+ 4 156.9918 1.77
158.0212 C7H3F3N+ 5 158.0212 -0.38
158.04 C10H5FN+ 5 158.0401 -0.08
159.0354 C9H4FN2+ 5 159.0353 0.34
159.048 C10H6FN+ 5 159.0479 0.61
159.0555 C9H7N2O+ 6 159.0553 1.6
160.0092 C8H4N2S+ 5 160.009 1.65
160.0433 C9H5FN2+ 5 160.0431 1.12
160.0555 C10H7FN+ 4 160.0557 -0.99
161.017 C8H5N2S+ 5 161.0168 1.18
161.051 C9H6FN2+ 5 161.051 0
163.0554 C10H8FO+ 7 163.0554 -0.04
163.9965 C8H3FNS+ 5 163.9965 0.21
164.0312 C9H4F2N+ 6 164.0306 3.23
164.0436 C10H6F2+ 5 164.0432 2.38
165.026 C8H3F2N2+ 6 165.0259 0.94
165.0512 C10H7F2+ 5 165.051 0.72
166.0124 C8H5FNS+ 6 166.0121 1.53
166.0531 C11H6N2+ 6 166.0525 3.25
167.042 C8H5F2N2+ 6 167.0415 2.61
169.0759 C11H9N2+ 6 169.076 -0.45
170.0214 C8H3F3N+ 6 170.0212 0.93
170.0601 C11H8NO+ 6 170.06 0.41
171.0357 C10H4FN2+ 5 171.0353 2.39
171.0478 C11H6FN+ 6 171.0479 -0.21
172.0216 C10H6NS+ 6 172.0215 0.56
172.0559 C11H7FN+ 6 172.0557 1.23
172.0757 C11H10NO+ 6 172.0757 0.26
173.0169 C9H5N2S+ 6 173.0168 0.42
173.0513 C10H6FN2+ 5 173.051 1.78
173.0708 C2H10F5N2O+ 6 173.0708 0.07
174.0247 C9H6N2S+ 6 174.0246 0.26
174.0715 C11H9FN+ 6 174.0714 0.81
175.0322 CH8F5N2S+ 6 175.0323 -0.3
175.0666 C10H8FN2+ 5 175.0666 0.23
175.0792 C11H10FN+ 6 175.0792 0.12
176.0312 C7H5F3NO+ 6 176.0318 -3.11
176.087 C11H11FN+ 6 176.087 0.23
177.0044 C9H4FNS+ 6 177.0043 0.5
177.9992 C8H3FN2S+ 5 177.9995 -1.96
178.0122 C9H5FNS+ 6 178.0121 0.68
178.0335 C9H4F2N2+ 6 178.0337 -1.15
178.0464 C10H6F2N+ 6 178.0463 0.55
178.0666 C10H9FNO+ 7 178.0663 2.11
179.0074 C8H4FN2S+ 5 179.0074 -0.05
179.0201 C9H6FNS+ 6 179.0199 0.7
179.0418 C9H5F2N2+ 6 179.0415 1.52
179.9915 C8H3FNOS+ 6 179.9914 0.76
180.0621 C10H8F2N+ 6 180.0619 1.09
181.0571 C9H7F2N2+ 6 181.0572 -0.65
181.0762 C12H9N2+ 6 181.076 1.12
181.9873 C8H2F2NS+ 4 181.9871 1.2
182.0416 C9H6F2NO+ 6 182.0412 2.42
182.995 C8H3F2NS+ 6 182.9949 0.79
183.0422 C7H7F4O+ 7 183.0428 -2.76
183.0554 C11H7N2O+ 6 183.0553 0.86
184.0026 C8H4F2NS+ 5 184.0027 -0.68
184.0229 C8H7FNOS+ 7 184.0227 1.15
184.0371 C9H5F3N+ 6 184.0369 1.18
184.056 C12H7FN+ 6 184.0557 1.68
185.0319 C8H4F3N2+ 8 185.0321 -0.94
185.0513 C11H6FN2+ 6 185.051 1.63
185.0714 C11H9N2O+ 7 185.0709 2.71
186.0183 C8H6F2NS+ 5 186.0184 -0.55
186.0381 C8H9FNOS+ 6 186.0383 -1.11
186.0589 C11H7FN2+ 6 186.0588 0.9
186.0715 C12H9FN+ 6 186.0714 1.05
187.0321 C2H8F5N2S+ 6 187.0323 -1.13
187.0667 C11H8FN2+ 6 187.0666 0.43
187.997 C10H3FNS+ 6 187.9965 2.7
188.0411 C7H9FN2OS+ 6 188.0414 -1.45
188.0509 C11H7FNO+ 7 188.0506 1.61
189.0383 C11H5F2N+ 7 189.0385 -0.89
190.0123 C10H5FNS+ 6 190.0121 1.03
190.0466 C11H6F2N+ 6 190.0463 1.71
190.0661 C11H9FNO+ 8 190.0663 -1.01
191.0074 C9H4FN2S+ 5 191.0074 -0.06
191.0416 C10H5F2N2+ 6 191.0415 0.46
191.0619 C10H8FN2O+ 7 191.0615 1.83
192.0152 C9H5FN2S+ 5 192.0152 0.05
192.0279 C10H7FNS+ 6 192.0278 0.43
192.0621 C11H8F2N+ 6 192.0619 0.63
192.082 C11H11FNO+ 7 192.0819 0.48
193.0221 C6H4F3N2O2+ 5 193.0219 0.87
193.0775 C10H10FN2O+ 7 193.0772 1.86
194.0072 C9H5FNOS+ 7 194.007 0.6
194.0213 C10H3F3N+ 7 194.0212 0.62
194.0778 C11H10F2N+ 6 194.0776 1.3
194.9941 C6HF4NO2+ 4 194.9938 1.79
195.0025 C8H4FN2OS+ 7 195.0023 1.11
195.0167 C9H2F3N2+ 6 195.0165 1.05
195.0562 C9H8FN2O2+ 8 195.0564 -1.43
195.9903 C8H2F2N2S+ 5 195.9901 1.11
196.0029 C9H4F2NS+ 7 196.0027 0.79
196.0235 C6H8F2NO2S+ 6 196.0238 -1.61
196.0568 C10H8F2NO+ 7 196.0568 -0.41
196.9979 C8H3F2N2S+ 5 196.998 -0.42
197.0516 C9H7F2N2O+ 7 197.0521 -2.69
198.0058 C8H4F2N2S+ 6 198.0058 0.23
198.0182 C9H6F2NS+ 6 198.0184 -0.56
198.9902 C8H3F2NOS+ 5 198.9898 2.28
199.0325 C11H7N2S+ 7 199.0324 0.26
199.0477 C9H6F3N2+ 8 199.0478 -0.09
199.0674 C9H9F2N2O+ 7 199.0677 -1.54
199.0868 C12H11N2O+ 6 199.0866 0.92
201.027 C8H4F3N2O+ 7 201.027 -0.23
201.0469 C8H7F2N2O2+ 8 201.047 -0.67
201.0824 C12H10FN2+ 6 201.0823 0.65
201.9932 C8H3F3NS+ 7 201.9933 -0.49
202.0128 C8H6F2NOS+ 6 202.0133 -2.36
202.0469 C9H7F3NO+ 7 202.0474 -2.48
202.0662 C12H9FNO+ 8 202.0663 -0.43
203.0009 C8H4F3NS+ 7 203.0011 -1.06
203.0432 C8H6F3N2O+ 6 203.0427 2.69
203.0618 C11H8FN2O+ 7 203.0615 1.49
204.0154 C10H5FN2S+ 6 204.0152 0.86
204.0284 C8H8F2NOS+ 6 204.0289 -2.36
204.0503 C8H7F3N2O+ 7 204.0505 -0.96
204.0622 C12H8F2N+ 6 204.0619 1.48
204.0822 C12H11FNO+ 7 204.0819 1.27
205.0233 C10H6FN2S+ 6 205.023 1.48
205.0415 C5H9F4N2S+ 7 205.0417 -0.87
205.0577 C11H7F2N2+ 7 205.0572 2.7
206.0412 C11H6F2NO+ 7 206.0412 0.15
206.0653 C11H8F2N2+ 6 206.065 1.24
206.0975 C12H13FNO+ 8 206.0976 -0.1
207.0028 C9H4FN2OS+ 7 207.0023 2.52
207.0731 C11H9F2N2+ 6 207.0728 1.18
208.0026 C10H4F2NS+ 7 208.0027 -0.43
208.0362 C8H10F2O2S+ 8 208.0364 -0.86
208.0567 C11H8F2NO+ 7 208.0568 -0.53
208.9984 C9H3F2N2S+ 6 208.998 2.02
209.0532 C7H8F3N2O2+ 7 209.0532 0.03
209.0714 C13H9N2O+ 8 209.0709 2.22
210.0168 C7H4F4NO2+ 6 210.0173 -2.11
210.0387 C10H9FNOS+ 7 210.0383 1.53
210.0526 C11H7F3N+ 8 210.0525 0.61
211.0136 C9H5F2N2S+ 6 211.0136 0.1
211.0477 C10H6F3N2+ 8 211.0478 -0.22
211.0668 C13H8FN2+ 8 211.0666 1.08
211.9978 C9H4F2NOS+ 7 211.9976 1.09
212.0201 C6H4F4N2O2+ 6 212.0203 -0.94
212.994 C5H4F3N2O2S+ 7 212.994 -0.23
213.0273 C9H4F3N2O+ 8 213.027 1.3
213.0828 C13H10FN2+ 7 213.0823 2.63
214.013 C9H6F2NOS+ 8 214.0133 -1.29
214.0541 C12H7FN2O+ 8 214.0537 1.68
214.9889 C8H2F3N2S+ 6 214.9885 1.65
215.0077 C11H4FN2S+ 6 215.0074 1.52
215.0424 C9H6F3N2O+ 7 215.0427 -1.49
215.0614 C12H8FN2O+ 8 215.0615 -0.57
215.0983 C13H12FN2+ 7 215.0979 1.95
215.9968 C8H3F3N2S+ 8 215.9964 2.17
216.0498 C12H6F2N2+ 7 216.0494 1.92
217.0228 C11H6FN2S+ 7 217.023 -0.84
217.0572 C12H7F2N2+ 7 217.0572 0.18
218.0306 C11H7FN2S+ 7 218.0308 -1.02
219.003 C7H5F2N2O2S+ 7 219.0034 -1.91
219.0379 C8H6F3N2O2+ 8 219.0376 1.32
219.073 C12H9F2N2+ 8 219.0728 0.65
219.9838 C8H2F4NS+ 4 219.9839 -0.18
220.0232 C11H7FNOS+ 7 220.0227 2.26
220.0782 C4H15F5NOS+ 8 220.0789 -3.28
221.0181 C10H6FN2OS+ 7 221.0179 0.91
221.0326 C11H4F3N2+ 8 221.0321 2.38
221.052 C11H7F2N2O+ 7 221.0521 -0.37
221.0886 C12H11F2N2+ 8 221.0885 0.7
222.0252 C10H7FN2OS+ 7 222.0258 -2.37
222.0401 C11H5F3N2+ 9 222.0399 0.75
222.0725 C12H10F2NO+ 7 222.0725 -0.15
223.0137 C10H5F2N2S+ 6 223.0136 0.53
223.0484 C8H7F4N2O+ 7 223.0489 -2.16
223.9973 C10H4F2NOS+ 8 223.9976 -1.53
224.0217 C10H6F2N2S+ 6 224.0214 1.37
224.0684 C12H9F3N+ 9 224.0682 1.19
224.9931 C9H3F2N2OS+ 6 224.9929 0.96
225.0053 C10H5F2NOS+ 8 225.0054 -0.68
225.0293 C10H7F2N2S+ 6 225.0293 0.17
225.9811 C9HF3N2S+ 4 225.9807 1.91
226.0124 C13H5FNS+ 6 226.0121 1.43
226.0366 C10H8F2N2S+ 7 226.0371 -1.89
226.9887 C9H2F3N2S+ 6 226.9885 0.79
227.0086 C9H5F2N2OS+ 6 227.0085 0.19
227.0436 C7H7F4N2O2+ 6 227.0438 -0.78
227.9962 C9H3F3N2S+ 8 227.9964 -0.66
228.0092 C10H5F3NS+ 8 228.0089 1.2
228.0633 C11H9F3NO+ 8 228.0631 0.97
229.0046 C9H4F3N2S+ 8 229.0042 2.03
229.0232 C12H3F2N2O+ 6 229.0208 10.37
229.0588 C10H8F3N2O+ 8 229.0583 2.14
229.0775 C13H10FN2O+ 9 229.0772 1.34
229.9887 C9H3F3NOS+ 4 229.9882 2.07
230.0123 C9H5F3N2S+ 8 230.012 1.45
230.9838 C8H2F3N2OS+ 4 230.9834 1.37
231.0025 C11H4FN2OS+ 7 231.0023 0.85
231.0548 C7H8F5N2O+ 7 231.0551 -1.4
231.0729 C13H13NOS+ 8 231.0712 7.42
232.0102 C11H5FN2OS+ 8 232.0101 0.28
232.0245 C12H3F3N2+ 9 232.0243 1.09
232.9796 C8HF4N2S+ 4 232.9791 2.32
232.9994 C8H4F3N2OS+ 6 232.9991 1.35
233.0181 C11H6FN2OS+ 7 233.0179 0.7
233.0336 C9H5F4N2O+ 8 233.0333 1.38
233.0522 C12H7F2N2O+ 8 233.0521 0.53
234.0005 C14F2N2+ 8 234.0024 -8.03
234.0602 C12H8F2N2O+ 8 234.0599 1.14
235.0485 C9H7F4N2O+ 7 235.0489 -1.51
235.0676 C12H9F2N2O+ 8 235.0677 -0.59
236.0063 C15H2F2O+ 6 236.0068 -2.35
236.0208 C8H4F4N2O2+ 7 236.0203 1.92
236.0548 C9H12F2NO2S+ 9 236.0551 -1.57
236.9931 C10H3F2N2OS+ 6 236.9929 0.87
237.0292 C11H7F2N2S+ 7 237.0293 -0.39
237.0486 C14H9N2S+ 8 237.0481 2.26
237.0636 C12H8F3N2+ 9 237.0634 0.61
238.0355 C8H6F4N2O2+ 8 238.036 -2.15
238.0476 C12H7F3NO+ 8 238.0474 0.65
238.0712 C12H9F3N2+ 9 238.0712 -0.14
239.0083 C10H5F2N2OS+ 7 239.0085 -1.07
239.0436 C8H7F4N2O2+ 6 239.0438 -1.09
240.0145 C10H3F3N2O2+ 8 240.0141 1.44
240.0294 C11H8F2NOS+ 8 240.0289 1.94
240.0424 C9H11F3O2S+ 7 240.0426 -0.8
240.9884 C9H3F2N2O2S+ 7 240.9878 2.57
241.0044 C10H4F3N2S+ 9 241.0042 0.82
241.024 C10H7F2N2OS+ 7 241.0242 -0.76
241.0385 C11H5F4N2+ 8 241.0383 0.59
241.0588 C11H8F3N2O+ 8 241.0583 1.93
242.0115 C15H2N2O2+ 10 242.0111 1.76
242.0785 C12H11F3NO+ 8 242.0787 -0.77
242.9837 C9H2F3N2OS+ 4 242.9834 0.95
243.0199 C10H6F3N2S+ 9 243.0198 0.29
243.0375 C10H6F3N2O2+ 8 243.0376 -0.33
243.9913 C9H3F3N2OS+ 6 243.9913 0.03
244.0044 C10H5F3NOS+ 7 244.0038 2.15
244.0273 C10H7F3N2S+ 10 244.0277 -1.44
244.999 C9H4F3N2OS+ 7 244.9991 -0.19
245.0531 C10H8F3N2O2+ 8 245.0532 -0.46
245.9873 C9H2F4N2S+ 4 245.9869 1.43
246.9949 C9H3F4N2S+ 6 246.9948 0.77
247.0148 C9H6F3N2OS+ 7 247.0147 0.16
247.0333 C12H8FN2OS+ 7 247.0336 -1.32
247.049 C10H7F4N2O+ 8 247.0489 0.44
247.0685 C10H10F3N2O2+ 8 247.0689 -1.65
248.0027 C9H4F4N2S+ 7 248.0026 0.48
248.076 C13H10F2N2O+ 8 248.0756 1.76
249.0112 C6H6F5N2OS+ 7 249.0116 -1.45
249.0837 C13H11F2N2O+ 8 249.0834 1.04
250.0209 C11H7FN2O2S+ 7 250.0207 0.69
250.0673 C13H10F2NO2+ 8 250.0674 -0.57
251.0087 C11H5F2N2OS+ 7 251.0085 0.76
251.0429 C12H9F2N2S+ 8 251.0449 -7.84
251.0625 C12H9F2N2O2+ 8 251.0627 -0.72
251.0791 C13H10F3N2+ 9 251.0791 0.21
252.0163 C11H6F2N2OS+ 7 252.0163 -0.01
252.0292 C12H8F2NOS+ 8 252.0289 1.19
253.001 C14F3N2+ 8 253.0008 0.66
253.0242 C11H7F2N2OS+ 7 253.0242 0.08
254.0116 C11H5F3N2S+ 10 254.012 -1.54
254.0267 C6H9F5NO2S+ 7 254.0269 -0.51
255.02 C11H6F3N2S+ 9 255.0198 0.82
255.0375 C11H6F3N2O2+ 7 255.0376 -0.3
256.0037 C11H5F3NOS+ 7 256.0038 -0.51
256.0453 C14H10NO2S+ 7 256.0427 10.29
256.0588 C15H11FNS+ 8 256.0591 -1.19
256.9994 C10H4F3N2OS+ 7 256.9991 1.37
257.0148 C13H3F2N2O2+ 8 257.0157 -3.67
257.0195 C16H5N2S+ 8 257.0168 10.63
257.0354 C11H8F3N2S+ 10 257.0355 -0.21
257.0548 C14H10FN2S+ 7 257.0543 1.87
258.0071 C10H5F3N2OS+ 7 258.0069 0.85
258.0265 C10H8F2N2O2S+ 7 258.0269 -1.74
258.0406 C11H6F4N2O+ 8 258.0411 -2.02
259.0149 C10H6F3N2OS+ 7 259.0147 0.69
259.0495 C11H7F4N2O+ 8 259.0489 2.19
259.0682 C14H9F2N2O+ 7 259.0677 1.9
260.0039 C15H4N2OS+ 6 260.0039 0.09
260.9942 C9H4F3N2O2S+ 7 260.994 0.64
261.0107 C10H5F4N2S+ 7 261.0104 0.95
262.0183 C10H6F4N2S+ 8 262.0182 0.09
262.0354 C13H8F2N2S+ 8 262.0371 -6.37
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263.0078 C15H4FN2S+ 6 263.0074 1.71
263.9979 C9H4F4N2OS+ 8 263.9975 1.55
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265.059 C10H9F4N2O2+ 9 265.0595 -1.85
267.0393 C12H9F2N2OS+ 6 267.0398 -1.95
268.0239 C12H8F2NO2S+ 8 268.0238 0.44
269.0192 C11H7F2N2O2S+ 7 269.0191 0.52
269.0899 C13H12F3N2O+ 8 269.0896 1.14
270.041 C12H6F4N2O+ 8 270.0411 -0.35
271.0149 C11H6F3N2OS+ 7 271.0147 0.54
271.0693 C12H10F3N2O2+ 7 271.0689 1.42
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272.0696 C13H10F4NO+ 7 272.0693 1.25
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273.0104 C11H5F4N2S+ 8 273.0104 -0.1
273.0299 C11H8F3N2OS+ 7 273.0304 -1.77
273.0477 C9H10F5N2S+ 6 273.0479 -0.74
274.0186 C11H6F4N2S+ 7 274.0182 1.31
275.0262 C11H7F4N2S+ 8 275.0261 0.38
276.018 C10H7F3N2O2S+ 7 276.0175 2.04
276.0339 C11H8F4N2S+ 8 276.0339 0.12
277.0056 C10H5F4N2OS+ 7 277.0053 0.88
279.0034 C12H5F2N2O2S+ 5 279.0034 0.02
279.9924 C9H4F4N2O2S+ 6 279.9924 0.03
280.0113 C12H6F2N2O2S+ 5 280.0113 0.31
280.04 C14H9F3NS+ 7 280.0402 -0.73
281.0361 C10H9F4N2OS+ 8 281.0366 -1.99
282.0435 C13H9F3N2S+ 9 282.0433 0.73
283.0151 C12H6F3N2OS+ 6 283.0147 1.15
284.994 C11H4F3N2O2S+ 6 284.994 0.03
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293.0546 C14H11F2N2OS+ 5 293.0555 -2.82
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304.0113 C14H6F2N2O2S+ 3 304.0113 0.21
306.0086 C11H6F4N2O2S+ 5 306.0081 1.68
308.024 C11H8F4N2O2S+ 5 308.0237 0.81
314.0327 C13H9F3N2O2S+ 4 314.0331 -1.3
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317.0207 C15H7F2N2O2S+ 3 317.0191 5.03
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327.0395 C14H10F3N2O2S+ 3 327.041 -4.42
327.0583 C12H12F5N2OS+ 4 327.0585 -0.67
331.0355 C16H9F2N2O2S+ 2 331.0347 2.29
335.0483 C13H11F4N2O2S+ 4 335.0472 3.44
PK$NUM_PEAK: 401
PK$PEAK: m/z int. rel.int.
53.0023 17129.5 10
57.9872 9224.5 5
58.995 110232.4 68
60.0029 133977.4 83
61.0107 1604733.9 999
62.97 12547.7 7
68.9795 5092.5 3
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73.0649 22127 13
75.0263 14144.1 8
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103.0543 7645.1 4
107.0293 5509.3 3
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114.0341 8548.8 5
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116.0494 5053.3 3
121.0449 4573.3 2
122.0401 13642.8 8
127.0356 4551.8 2
127.0548 4763 2
128.0496 13796.7 8
128.062 52791.4 32
129.0447 11317.7 7
129.0699 52457.8 32
130.0653 7647.4 4
131.0604 5459.4 3
133.0448 32126.5 19
134.04 12481 7
136.993 37851.9 23
139.0015 20859.1 12
140.0307 4655.2 2
140.0496 27911.6 17
141.0577 4659.7 2
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144.081 8052.6 5
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152.0498 7995.7 4
153.0045 10149 6
153.0385 4994.6 3
153.045 5050.7 3
154.0652 122142.7 76
155.0605 57712.7 35
156.0682 10913.9 6
156.0809 17726.6 11
156.9921 6932.3 4
158.0212 17918.2 11
158.04 14109 8
159.0354 4767.1 2
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188.0411 5288.3 3
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189.0383 15559.2 9
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190.0466 48042 29
190.0661 7453.2 4
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192.0621 22049.3 13
192.082 148210 92
193.0221 72356.1 45
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335.0483 22571 14
//
