ACCESSION: MSBNK-LCSB-LU107006
RECORD_TITLE: Thiazopyr; LC-ESI-QFT; MS2; CE: 90; 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 9520
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9518
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 21293647.75
MS$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$SPLASH: splash10-03di-2690000000-cec004a735666e2a14af
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.75
57.9872 C2H2S+ 1 57.9872 0.52
58.995 C2H3S+ 1 58.995 0.28
60.0028 C2H4S+ 1 60.0028 -0.08
61.0106 C2H5S+ 1 61.0106 -0.24
62.9699 CFS+ 1 62.9699 0.05
68.9793 C3HS+ 1 68.9793 -1.33
68.9947 CF3+ 1 68.9947 0.31
73.0647 C4H9O+ 1 73.0648 -1.09
76.0215 C2H6NS+ 1 76.0215 -0.8
88.0214 C3H6NS+ 3 88.0215 -1.56
96.0055 C2HF3N+ 1 96.0056 -0.19
103.0542 C8H7+ 4 103.0542 -0.34
107.0292 C7H4F+ 2 107.0292 0.39
107.9714 C2F2NS+ 1 107.9714 0.02
114.0338 C8H4N+ 3 114.0338 0.18
115.0542 C9H7+ 4 115.0542 -0.54
116.0493 F5H7N+ 4 116.0493 0.11
121.045 C8H6F+ 3 121.0448 2.01
122.04 C7H5FN+ 3 122.0401 -0.33
127.0354 C7H5F2+ 3 127.0354 0.25
127.0542 C10H7+ 4 127.0542 -0.23
128.0496 C9H6N+ 4 128.0495 0.59
128.062 C10H8+ 4 128.0621 -0.38
129.0447 C8H5N2+ 4 129.0447 -0.2
129.07 C10H9+ 4 129.0699 0.7
130.0651 C9H8N+ 4 130.0651 0.04
131.0603 C8H7N2+ 4 131.0604 -0.27
133.0448 C9H6F+ 4 133.0448 -0.11
134.0399 C8H5FN+ 4 134.0401 -0.86
136.9932 C6H3NOS+ 3 136.993 1.23
139.0013 C7H4FS+ 3 139.0012 0.56
140.0307 C7H4F2N+ 4 140.0306 0.65
140.0495 C10H6N+ 4 140.0495 -0.11
141.0574 C10H7N+ 4 141.0573 0.89
142.0651 C10H8N+ 4 142.0651 -0.28
144.0808 C10H10N+ 4 144.0808 0.09
145.0648 C10H9O+ 5 145.0648 -0.06
146.0059 C8H4NS+ 4 146.0059 0.12
146.0401 C9H5FN+ 4 146.0401 0.48
146.0527 C10H7F+ 4 146.0526 0.36
146.06 C9H8NO+ 6 146.06 -0.13
147.0137 C8H5NS+ 5 147.0137 -0.38
147.0355 C8H4FN2+ 5 147.0353 1.46
147.0604 C10H8F+ 4 147.0605 -0.03
148.0558 C9H7FN+ 5 148.0557 0.83
149.0511 C8H6FN2+ 5 149.051 1.28
151.0355 C9H5F2+ 5 151.0354 0.9
151.9967 C7H3FNS+ 4 151.9965 1.7
152.0308 C8H4F2N+ 6 152.0306 1.14
152.0499 C11H6N+ 6 152.0495 2.85
153.0044 C7H4FNS+ 4 153.0043 0.51
153.0383 C8H5F2N+ 5 153.0385 -0.84
153.045 C10H5N2+ 5 153.0447 1.88
153.0512 C9H7F2+ 5 153.051 1.14
154.0651 C11H8N+ 6 154.0651 -0.11
155.0604 C10H7N2+ 5 155.0604 0.42
156.0683 C10H8N2+ 5 156.0682 0.44
156.9919 C7H3F2S+ 5 156.9918 0.51
158.0212 C7H3F3N+ 5 158.0212 0.2
158.0401 C10H5FN+ 5 158.0401 0.5
159.0355 C9H4FN2+ 5 159.0353 1.11
159.048 C10H6FN+ 5 159.0479 0.61
159.0553 C9H7N2O+ 6 159.0553 0.26
160.0092 C8H4N2S+ 5 160.009 1.27
160.0436 C9H5FN2+ 5 160.0431 2.93
160.0557 C10H7FN+ 5 160.0557 -0.04
161.0168 C8H5N2S+ 6 161.0168 -0.24
161.051 C9H6FN2+ 5 161.051 0
163.0557 C10H8FO+ 7 163.0554 2.2
163.9964 C8H3FNS+ 5 163.9965 -0.44
164.0309 C9H4F2N+ 6 164.0306 1.84
164.0433 C10H6F2+ 5 164.0432 0.61
165.0259 C8H3F2N2+ 6 165.0259 0.38
165.0516 C10H7F2+ 5 165.051 3.31
166.0123 C8H5FNS+ 5 166.0121 0.8
166.0529 C11H6N2+ 6 166.0525 1.88
167.0419 C8H5F2N2+ 6 167.0415 1.97
169.0765 C11H9N2+ 6 169.076 2.98
170.021 C8H3F3N+ 5 170.0212 -0.95
170.06 C11H8NO+ 6 170.06 0.05
171.0355 C10H4FN2+ 5 171.0353 1.05
171.0479 C11H6FN+ 6 171.0479 0.06
172.0216 C10H6NS+ 6 172.0215 0.21
172.0557 C11H7FN+ 6 172.0557 -0.1
173.0169 C9H5N2S+ 6 173.0168 0.77
173.0509 C10H6FN2+ 5 173.051 -0.33
173.0708 C2H10F5N2O+ 6 173.0708 -0.11
174.0247 C9H6N2S+ 6 174.0246 0.34
174.0714 C11H9FN+ 6 174.0714 0.46
175.0322 CH8F5N2S+ 6 175.0323 -0.74
175.0668 C10H8FN2+ 5 175.0666 1.1
175.0797 C11H10FN+ 6 175.0792 2.91
177.0043 C9H4FNS+ 5 177.0043 0.24
177.9996 C8H3FN2S+ 5 177.9995 0.53
178.012 C9H5FNS+ 5 178.0121 -0.86
178.0335 C9H4F2N2+ 6 178.0337 -0.89
178.0465 C10H6F2N+ 6 178.0463 0.98
178.0664 C10H9FNO+ 7 178.0663 0.48
179.0075 C8H4FN2S+ 5 179.0074 0.97
179.0203 C9H6FNS+ 6 179.0199 2.15
179.0419 C9H5F2N2+ 6 179.0415 2.12
179.9913 C8H3FNOS+ 5 179.9914 -0.34
180.0622 C10H8F2N+ 6 180.0619 1.68
181.0573 C9H7F2N2+ 6 181.0572 0.78
181.0763 C12H9N2+ 6 181.076 1.71
181.9871 C8H2F2NS+ 4 181.9871 0.36
182.0415 C9H6F2NO+ 6 182.0412 1.75
182.9946 C8H3F2NS+ 5 182.9949 -1.63
183.043 C7H7F4O+ 6 183.0428 1.49
184.0025 C8H4F2NS+ 5 184.0027 -1.27
184.0232 C8H7FNOS+ 7 184.0227 2.56
184.037 C9H5F3N+ 6 184.0369 0.6
184.0555 C12H7FN+ 7 184.0557 -1.14
185.032 C8H4F3N2+ 8 185.0321 -0.77
185.0515 C11H6FN2+ 6 185.051 3.03
185.0713 C11H9N2O+ 6 185.0709 1.72
186.0179 C8H6F2NS+ 5 186.0184 -2.6
186.0381 C8H9FNOS+ 6 186.0383 -1.28
186.0591 C11H7FN2+ 6 186.0588 1.64
186.0712 C12H9FN+ 7 186.0714 -1.08
187.0319 C2H8F5N2S+ 6 187.0323 -2.19
187.0667 C11H8FN2+ 6 187.0666 0.35
187.9968 C10H3FNS+ 6 187.9965 1.97
188.0409 C7H9FN2OS+ 6 188.0414 -2.75
188.0504 C11H7FNO+ 8 188.0506 -1.23
189.0383 C11H5F2N+ 7 189.0385 -0.89
190.0124 C10H5FNS+ 6 190.0121 1.51
190.0463 C11H6F2N+ 6 190.0463 -0.14
191.0077 C9H4FN2S+ 6 191.0074 1.78
191.0417 C10H5F2N2+ 6 191.0415 0.94
191.0617 C10H8FN2O+ 7 191.0615 1.11
192.0155 C9H5FN2S+ 6 192.0152 1.71
192.0273 C10H7FNS+ 5 192.0278 -2.43
192.062 C11H8F2N+ 6 192.0619 0.39
192.082 C11H11FNO+ 7 192.0819 0.32
193.0216 C6H4F3N2O2+ 7 193.0219 -1.81
193.0773 C10H10FN2O+ 7 193.0772 0.91
194.0073 C9H5FNOS+ 7 194.007 1.46
194.0215 C10H3F3N+ 6 194.0212 1.57
194.0774 C11H10F2N+ 7 194.0776 -0.75
194.9938 C6HF4NO2+ 5 194.9938 -0.16
195.0025 C8H4FN2OS+ 7 195.0023 0.95
195.0165 C9H2F3N2+ 8 195.0165 0.03
195.9904 C8H2F2N2S+ 5 195.9901 1.19
196.0027 C9H4F2NS+ 7 196.0027 0.16
196.0235 C6H8F2NO2S+ 6 196.0238 -1.84
196.9981 C8H3F2N2S+ 6 196.998 0.75
197.0518 C9H7F2N2O+ 7 197.0521 -1.68
198.0059 C8H4F2N2S+ 6 198.0058 0.54
198.0182 C9H6F2NS+ 6 198.0184 -0.63
198.9901 C8H3F2NOS+ 5 198.9898 1.35
199.0328 C11H7N2S+ 7 199.0324 1.56
199.0481 C9H6F3N2+ 6 199.0478 1.75
199.0673 C9H9F2N2O+ 7 199.0677 -2.38
199.0868 C12H11N2O+ 7 199.0866 1.15
201.0274 C8H4F3N2O+ 5 201.027 1.67
201.0473 C8H7F2N2O2+ 7 201.047 1.61
201.0822 C12H10FN2+ 7 201.0823 -0.26
201.9932 C8H3F3NS+ 7 201.9933 -0.26
202.0132 C8H6F2NOS+ 7 202.0133 -0.55
202.0469 C9H7F3NO+ 7 202.0474 -2.55
202.0665 C12H9FNO+ 7 202.0663 1.3
203.043 C8H6F3N2O+ 6 203.0427 1.71
204.0153 C10H5FN2S+ 6 204.0152 0.49
204.0288 C8H8F2NOS+ 7 204.0289 -0.42
204.0504 C8H7F3N2O+ 7 204.0505 -0.37
204.0621 C12H8F2N+ 7 204.0619 0.73
205.0231 C10H6FN2S+ 6 205.023 0.14
205.0413 C5H9F4N2S+ 8 205.0417 -2.06
205.0571 C11H7F2N2+ 7 205.0572 -0.2
206.0413 C11H6F2NO+ 7 206.0412 0.52
206.0651 C11H8F2N2+ 7 206.065 0.35
207.0017 C9H4FN2OS+ 7 207.0023 -2.72
207.0731 C11H9F2N2+ 6 207.0728 1.11
208.0025 C10H4F2NS+ 7 208.0027 -0.8
208.036 C8H10F2O2S+ 7 208.0364 -1.89
208.0566 C11H8F2NO+ 7 208.0568 -1.12
208.9981 C9H3F2N2S+ 6 208.998 0.56
209.0527 C7H8F3N2O2+ 7 209.0532 -2.6
210.0173 C7H4F4NO2+ 6 210.0173 0.22
210.0389 C10H9FNOS+ 7 210.0383 2.62
210.0527 C11H7F3N+ 8 210.0525 0.97
211.0139 C9H5F2N2S+ 6 211.0136 1.55
211.0329 C12H7N2S+ 7 211.0324 2.06
211.0477 C10H6F3N2+ 8 211.0478 -0.08
211.0676 C10H9F2N2O+ 7 211.0677 -0.72
211.9979 C9H4F2NOS+ 7 211.9976 1.24
212.9936 C5H4F3N2O2S+ 6 212.994 -2.02
213.0271 C9H4F3N2O+ 7 213.027 0.23
213.0473 C9H7F2N2O2+ 9 213.047 1.24
214.0132 C9H6F2NOS+ 7 214.0133 -0.15
214.9887 C8H2F3N2S+ 6 214.9885 0.59
215.0075 C11H4FN2S+ 6 215.0074 0.81
215.0226 C9H3F4N2+ 7 215.0227 -0.23
215.0612 C12H8FN2O+ 8 215.0615 -1.35
215.9965 C8H3F3N2S+ 8 215.9964 0.54
216.0493 C12H6F2N2+ 7 216.0494 -0.2
217.0234 C11H6FN2S+ 6 217.023 1.84
217.057 C12H7F2N2+ 7 217.0572 -0.8
217.0766 C15H9N2+ 8 217.076 2.58
218.0303 C11H7FN2S+ 6 218.0308 -2.34
219.003 C7H5F2N2O2S+ 7 219.0034 -1.84
219.0373 C8H6F3N2O2+ 7 219.0376 -1.25
219.073 C12H9F2N2+ 8 219.0728 0.58
219.9831 C8H2F4NS+ 5 219.9839 -3.3
221.0182 C10H6FN2OS+ 7 221.0179 1.12
221.0326 C11H4F3N2+ 8 221.0321 2.24
221.0522 C11H7F2N2O+ 8 221.0521 0.67
221.0881 C9H16FNO2S+ 7 221.088 0.39
222.0257 C10H7FN2OS+ 8 222.0258 -0.51
222.04 C11H5F3N2+ 9 222.0399 0.4
222.0728 C12H10F2NO+ 8 222.0725 1.57
223.0137 C10H5F2N2S+ 6 223.0136 0.26
223.0679 C11H9F2N2O+ 8 223.0677 0.51
223.9979 C10H4F2NOS+ 7 223.9976 1.06
224.0214 C10H6F2N2S+ 6 224.0214 0.08
224.0557 C11H7F3N2+ 9 224.0556 0.45
224.0684 C12H9F3N+ 9 224.0682 0.85
224.993 C9H3F2N2OS+ 6 224.9929 0.62
225.0291 C10H7F2N2S+ 7 225.0293 -0.57
225.9811 C9HF3N2S+ 4 225.9807 1.91
226.0121 C13H5FNS+ 7 226.0121 -0.05
226.9886 C9H2F3N2S+ 6 226.9885 0.52
227.0086 C9H5F2N2OS+ 6 227.0085 0.46
227.9964 C9H3F3N2S+ 8 227.9964 0.34
228.0093 C10H5F3NS+ 8 228.0089 1.67
228.0626 C11H9F3NO+ 7 228.0631 -1.97
229.0044 C9H4F3N2S+ 8 229.0042 0.83
229.0177 C12H3F2N2O+ 9 229.0208 -13.62
229.0225 C12H3F2N2O+ 8 229.0208 7.3
229.0585 C10H8F3N2O+ 8 229.0583 0.74
229.0774 C13H10FN2O+ 9 229.0772 0.88
229.988 C9H3F3NOS+ 4 229.9882 -0.85
230.012 C9H5F3N2S+ 9 230.012 0.19
230.0448 C10H10F2NOS+ 7 230.0446 1.18
230.9839 C8H2F3N2OS+ 4 230.9834 2.1
231.0023 C11H4FN2OS+ 8 231.0023 0.26
231.0384 C12H8FN2S+ 7 231.0387 -1.37
231.0541 C7H8F5N2O+ 8 231.0551 -4.3
231.0733 C13H13NOS+ 8 231.0712 9.13
232.0103 C11H5FN2OS+ 7 232.0101 0.81
232.0242 C12H3F3N2+ 9 232.0243 -0.36
232.9794 C8HF4N2S+ 4 232.9791 1.2
232.9992 C8H4F3N2OS+ 7 232.9991 0.5
233.0182 C11H6FN2OS+ 7 233.0179 1.09
233.0333 C9H5F4N2O+ 8 233.0333 0.2
233.052 C12H7F2N2O+ 7 233.0521 -0.58
234.0007 C14F2N2+ 8 234.0024 -7.45
234.0058 C14F2N2+ 7 234.0024 14.33
234.0598 C12H8F2N2O+ 7 234.0599 -0.62
234.9954 C5H4F5N2OS+ 6 234.9959 -2.26
235.014 C11H5F2N2S+ 6 235.0136 1.64
235.0334 C11H8FN2OS+ 8 235.0336 -0.82
235.049 C9H7F4N2O+ 8 235.0489 0.44
235.0677 C12H9F2N2O+ 8 235.0677 -0.07
236.0072 C15H2F2O+ 7 236.0068 1.4
236.0207 C8H4F4N2O2+ 7 236.0203 1.41
236.0552 C9H12F2NO2S+ 9 236.0551 0.17
236.993 C10H3F2N2OS+ 6 236.9929 0.55
237.0291 C11H7F2N2S+ 7 237.0293 -0.45
237.0639 C12H8F3N2+ 9 237.0634 2.22
238.0716 C12H9F3N2+ 9 238.0712 1.46
239.0086 C10H5F2N2OS+ 7 239.0085 0.47
240.988 C9H3F2N2O2S+ 6 240.9878 0.73
241.0044 C10H4F3N2S+ 9 241.0042 0.75
241.0241 C10H7F2N2OS+ 7 241.0242 -0.25
242.0121 C15H2N2O2+ 9 242.0111 4.35
242.9835 C9H2F3N2OS+ 4 242.9834 0.14
243.0198 C10H6F3N2S+ 9 243.0198 -0.02
243.991 C9H3F3N2OS+ 6 243.9913 -0.9
244.0042 C10H5F3NOS+ 6 244.0038 1.27
244.9992 C9H4F3N2OS+ 7 244.9991 0.55
245.0535 C10H8F3N2O2+ 8 245.0532 1.22
245.9868 C9H2F4N2S+ 5 245.9869 -0.74
246.0216 C10H3F5N2+ 8 246.0211 2.08
246.9948 C9H3F4N2S+ 6 246.9948 -0.03
247.0147 C9H6F3N2OS+ 7 247.0147 -0.33
247.0486 C10H7F4N2O+ 9 247.0489 -1.1
248.0024 C9H4F4N2S+ 8 248.0026 -0.93
248.0158 C7H7F5NOS+ 8 248.0163 -2.05
249.0111 C6H6F5N2OS+ 7 249.0116 -1.88
249.0834 C13H11F2N2O+ 8 249.0834 -0.13
250.0208 C11H7FN2O2S+ 7 250.0207 0.33
251.0086 C11H5F2N2OS+ 7 251.0085 0.28
251.0438 C12H9F2N2S+ 7 251.0449 -4.56
252.0161 C11H6F2N2OS+ 7 252.0163 -1.1
252.0289 C12H8F2NOS+ 7 252.0289 -0.26
253.0244 C11H7F2N2OS+ 7 253.0242 0.8
254.0123 C11H5F3N2S+ 9 254.012 1.29
255.0199 C11H6F3N2S+ 9 255.0198 0.41
255.0378 C11H6F3N2O2+ 8 255.0376 0.96
256.0439 C14H10NO2S+ 8 256.0427 4.93
256.0591 C15H11FNS+ 7 256.0591 0
256.9994 C10H4F3N2OS+ 7 256.9991 1.25
257.0137 C13H3F2N2O2+ 8 257.0157 -7.83
257.0359 C11H8F3N2S+ 9 257.0355 1.45
258.0074 C10H5F3N2OS+ 7 258.0069 1.92
258.0264 C10H8F2N2O2S+ 7 258.0269 -2.1
258.0406 C11H6F4N2O+ 9 258.0411 -1.66
259.015 C10H6F3N2OS+ 7 259.0147 1.04
260.9942 C9H4F3N2O2S+ 7 260.994 0.64
261.0106 C10H5F4N2S+ 7 261.0104 0.6
262.0183 C10H6F4N2S+ 8 262.0182 0.09
263.9973 C9H4F4N2OS+ 7 263.9975 -0.88
264.9885 C11H3F2N2O2S+ 6 264.9878 2.64
265.0053 C9H5F4N2OS+ 7 265.0053 0.01
265.0599 C10H9F4N2O2+ 8 265.0595 1.72
269.0191 C11H7F2N2O2S+ 6 269.0191 -0.05
270.9791 C10H2F3N2O2S+ 5 270.9784 2.6
271.0147 C11H6F3N2OS+ 7 271.0147 -0.13
271.9849 C13H2F2N2OS+ 4 271.985 -0.54
272 C11HF5N2O+ 8 272.0004 -1.41
272.0229 C11H7F3N2OS+ 7 272.0226 1.29
272.9942 C10H4F3N2O2S+ 7 272.994 0.61
273.0105 C11H5F4N2S+ 8 273.0104 0.34
273.0302 C11H8F3N2OS+ 7 273.0304 -0.76
274.0185 C11H6F4N2S+ 8 274.0182 0.97
275.026 C11H7F4N2S+ 8 275.0261 -0.29
276.0181 C10H7F3N2O2S+ 7 276.0175 2.37
276.0337 C11H8F4N2S+ 8 276.0339 -0.66
277.0055 C10H5F4N2OS+ 7 277.0053 0.55
279.0037 C12H5F2N2O2S+ 5 279.0034 1.11
279.9927 C9H4F4N2O2S+ 6 279.9924 0.9
280.04 C14H9F3NS+ 7 280.0402 -0.83
283.0153 C12H6F3N2OS+ 6 283.0147 1.8
288.0303 C15H4F4N2+ 6 288.0305 -0.71
289.0251 C11H8F3N2O2S+ 6 289.0253 -0.86
290.985 C10H3F4N2O2S+ 5 290.9846 1.3
291.0208 C11H7F4N2OS+ 7 291.021 -0.62
291.9926 C10H4F4N2O2S+ 6 291.9924 0.63
294.0082 C10H6F4N2O2S+ 6 294.0081 0.44
299.0098 C12H6F3N2O2S+ 4 299.0097 0.33
300.0174 C12H7F3N2O2S+ 4 300.0175 -0.42
317.0207 C15H7F2N2O2S+ 3 317.0191 5.13
319.016 C12H7F4N2O2S+ 3 319.0159 0.28
PK$NUM_PEAK: 336
PK$PEAK: m/z int. rel.int.
53.0022 15446.7 13
57.9872 13479.5 11
58.995 174087.1 146
60.0028 156464.3 131
61.0106 1186221.1 999
62.9699 26609.2 22
68.9793 23268.7 19
68.9947 19893.9 16
73.0647 12521 10
76.0215 22611.8 19
88.0214 5115.7 4
96.0055 10261.6 8
103.0542 14987.5 12
107.0292 15377.4 12
107.9714 15224.6 12
114.0338 29397.1 24
115.0542 41204.8 34
116.0493 6569.9 5
121.045 4399.2 3
122.04 24120.5 20
127.0354 14186.9 11
127.0542 20852 17
128.0496 41454 34
128.062 73640.9 62
129.0447 44991.1 37
129.07 35490.2 29
130.0651 15753.2 13
131.0603 7883.6 6
133.0448 80803.3 68
134.0399 40701.7 34
136.9932 18254 15
139.0013 48360.2 40
140.0307 12709.4 10
140.0495 73988.2 62
141.0574 12388.1 10
142.0651 11976 10
144.0808 10124.1 8
145.0648 45098.9 37
146.0059 110287 92
146.0401 16834.2 14
146.0527 34710.1 29
146.06 11253.2 9
147.0137 5943 5
147.0355 22076.9 18
147.0604 54883.6 46
148.0558 35812.3 30
149.0511 24007.6 20
151.0355 17182 14
151.9967 18765.9 15
152.0308 28085.1 23
152.0499 13018.1 10
153.0044 33040.1 27
153.0383 11858.3 9
153.045 10874.1 9
153.0512 8922.4 7
154.0651 147625.2 124
155.0604 98119 82
156.0683 15784.7 13
156.9919 16040.1 13
158.0212 40949.4 34
158.0401 52183.7 43
159.0355 18646.4 15
159.048 27149.4 22
159.0553 13240.1 11
160.0092 5725.9 4
160.0436 32543.7 27
160.0557 34569.6 29
161.0168 37879.2 31
161.051 15119.9 12
163.0557 6262.7 5
163.9964 66210.3 55
164.0309 18899.8 15
164.0433 10221 8
165.0259 50474.9 42
165.0516 9025 7
166.0123 53537 45
166.0529 11266.1 9
167.0419 13929.6 11
169.0765 9737.2 8
170.021 36929.2 31
170.06 30690.4 25
171.0355 30685.8 25
171.0479 12163 10
172.0216 22786.3 19
172.0557 53067.6 44
173.0169 52779.3 44
173.0509 44120.8 37
173.0708 28494.2 23
174.0247 22612.4 19
174.0714 75823.7 63
175.0322 10936.3 9
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175.0797 10935.9 9
177.0043 39654.1 33
177.9996 38100.7 32
178.012 49116.5 41
178.0335 16051.7 13
178.0465 16831.8 14
178.0664 23224.2 19
179.0075 33527.5 28
179.0203 5342.4 4
179.0419 40742 34
179.9913 9924.2 8
180.0622 9242.2 7
181.0573 10090.4 8
181.0763 12473.6 10
181.9871 62892.4 52
182.0415 11457.8 9
182.9946 24862.1 20
183.043 5280.4 4
184.0025 121487.4 102
184.0232 51311.8 43
184.037 13737.7 11
184.0555 20664.5 17
185.032 33324 28
185.0515 27586.9 23
185.0713 9116.2 7
186.0179 33656.3 28
186.0381 7296.1 6
186.0591 50281.9 42
186.0712 5256.5 4
187.0319 19669.3 16
187.0667 39026.8 32
187.9968 26144.6 22
188.0409 7479.9 6
188.0504 50754.9 42
189.0383 29444.9 24
190.0124 25399.3 21
190.0463 60414 50
191.0077 23428.3 19
191.0417 130265.9 109
191.0617 6878.3 5
192.0155 21987.9 18
192.0273 19472.4 16
192.062 14380.9 12
192.082 51273.4 43
193.0216 121414.7 102
193.0773 35353.1 29
194.0073 16349.8 13
194.0215 10039.7 8
194.0774 12488.7 10
194.9938 7261.2 6
195.0025 16397.7 13
195.0165 76884 64
195.9904 114987 96
196.0027 36722.4 30
196.0235 16705.5 14
196.9981 66717.7 56
197.0518 53701.7 45
198.0059 67435.5 56
198.0182 17709.3 14
198.9901 12696.2 10
199.0328 20101.8 16
199.0481 24258.3 20
199.0673 25235.2 21
199.0868 12635.3 10
201.0274 19387.8 16
201.0473 7100.3 5
201.0822 35841.3 30
201.9932 86129.1 72
202.0132 9721.6 8
202.0469 15022.4 12
202.0665 13979 11
203.043 35841.5 30
204.0153 51079.3 43
204.0288 24739.2 20
204.0504 8429.5 7
204.0621 11663.9 9
205.0231 107732 90
205.0413 8556.6 7
205.0571 39826.5 33
206.0413 6188 5
206.0651 73055.5 61
207.0017 17747.3 14
207.0731 11690.4 9
208.0025 128628.4 108
208.036 6583.5 5
208.0566 7646.7 6
208.9981 160934.5 135
209.0527 12255.9 10
210.0173 5861.7 4
210.0389 21257.3 17
210.0527 35826.1 30
211.0139 33485.9 28
211.0329 35863.8 30
211.0477 34198.1 28
211.0676 5532.3 4
211.9979 14139.9 11
212.9936 43931.4 36
213.0271 147437.8 124
213.0473 11104.3 9
214.0132 14123.6 11
214.9887 293693.5 247
215.0075 68332.6 57
215.0226 25711.1 21
215.0612 22410.5 18
215.9965 65513.4 55
216.0493 7802.8 6
217.0234 25340.4 21
217.057 38568.6 32
217.0766 7922.9 6
218.0303 10617.5 8
219.003 6404.8 5
219.0373 42276.6 35
219.073 13263.1 11
219.9831 19977.5 16
221.0182 66510.6 56
221.0326 26584.5 22
221.0522 11220.5 9
221.0881 8499.6 7
222.0257 28877.4 24
222.04 33635.4 28
222.0728 13745.2 11
223.0137 164769.4 138
223.0679 19076.9 16
223.9979 52360.3 44
224.0214 69574.9 58
224.0557 5055.5 4
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225.9811 10226 8
226.0121 7511 6
226.9886 65633 55
227.0086 32023.6 26
227.9964 52401.8 44
228.0093 52120.8 43
228.0626 8925.3 7
229.0044 96996.8 81
229.0177 6513.6 5
229.0225 12481.5 10
229.0585 8657.7 7
229.0774 10250.6 8
229.988 18119.8 15
230.012 89277.8 75
230.0448 23902.1 20
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231.0023 19304 16
231.0384 38047 32
231.0541 15140.1 12
231.0733 6924.2 5
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232.0242 6300.6 5
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233.052 29436.7 24
234.0007 11112.8 9
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236.0072 6010.7 5
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236.0552 6065.2 5
236.993 60574 51
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238.0716 4629.6 3
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240.988 12764.2 10
241.0044 23009.7 19
241.0241 35175.4 29
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242.9835 154089.4 129
243.0198 295431.8 248
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244.0042 36989.1 31
244.9992 40180.1 33
245.0535 15317 12
245.9868 29613.5 24
246.0216 5157.1 4
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247.0147 10531.5 8
247.0486 6434.7 5
248.0024 74610.1 62
248.0158 12260.1 10
249.0111 47561.6 40
249.0834 7903.9 6
250.0208 10048.8 8
251.0086 80237.4 67
251.0438 5387.5 4
252.0161 20075.4 16
252.0289 6545.5 5
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254.0123 15879.3 13
255.0199 130244.5 109
255.0378 21680.4 18
256.0439 4881.9 4
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256.9994 26475 22
257.0137 4248.9 3
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258.0074 13161 11
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260.9942 30283.5 25
261.0106 29648.8 24
262.0183 70689.5 59
263.9973 9710.6 8
264.9885 9780.5 8
265.0053 7253.3 6
265.0599 12531.4 10
269.0191 22455.3 18
270.9791 17128.8 14
271.0147 310365.5 261
271.9849 6699.2 5
272 29609.2 24
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275.026 247134.5 208
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277.0055 35341 29
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280.04 5743.5 4
283.0153 8274 6
288.0303 4400.8 3
289.0251 9533.8 8
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291.9926 5071.5 4
294.0082 46898 39
299.0098 79916.6 67
300.0174 18132.8 15
317.0207 12956.1 10
319.016 46539.6 39
//
