ACCESSION: MSBNK-Eawag-EQ01135806
RECORD_TITLE: Dithiopyr; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11358
CH$NAME: Dithiopyr
CH$NAME: 3-S,5-S-dimethyl 2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3,5-dicarbothioate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H16F5NO2S2
CH$EXACT_MASS: 401.0543
CH$SMILES: CC(C)CC1=C(C(=NC(=C1C(=O)SC)C(F)(F)F)C(F)F)C(=O)SC
CH$IUPAC: InChI=1S/C15H16F5NO2S2/c1-6(2)5-7-8(13(22)24-3)10(12(16)17)21-11(15(18,19)20)9(7)14(23)25-4/h6,12H,5H2,1-4H3
CH$LINK: CAS
97886-45-8
CH$LINK: CHEBI
81987
CH$LINK: KEGG
C18826
CH$LINK: PUBCHEM
CID:91757
CH$LINK: INCHIKEY
YUBJPYNSGLJZPQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
82855
AC$INSTRUMENT: Exploris 240 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$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-431
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 12.694 min
MS$FOCUSED_ION: BASE_PEAK 334.1679
MS$FOCUSED_ION: PRECURSOR_M/Z 402.0615
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 3.11.0.1
PK$SPLASH: splash10-0002-0960000000-5727257e39ea1436a6f4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.0105 C2H5S+ 1 61.0106 -1.71
74.9897 C2H3OS+ 1 74.9899 -2.22
115.0545 C9H7+ 2 115.0542 2.05
132.0247 F3H11S2+ 2 132.0249 -1.61
139.0018 C7H4FS+ 2 139.0012 4.47
140.0497 C2H14F2S2+ 3 140.05 -1.6
145.026 C7H4F3+ 1 145.026 -0.01
146.0059 C8H4NS+ 2 146.0059 -0.13
148.0214 F5H7NS+ 2 148.0214 0.23
150.0342 C3H12F2S2+ 4 150.0343 -0.53
152.0307 C8H4F2N+ 3 152.0306 0.61
154.0653 C11H8N+ 4 154.0651 0.92
160.0218 C9H6NS+ 2 160.0215 1.7
166.0121 C5H10O2S2+ 2 166.0117 2.34
168.9919 C8H3F2S+ 1 168.9918 0.67
171.0271 C8H8FOS+ 2 171.0274 -2.24
172.0367 C8H5F3N+ 4 172.0369 -1.19
175.9965 C9H3FNS+ 2 175.9965 0.2
178.0121 C6H10O2S2+ 2 178.0117 2.42
180.0259 CH12F4OS2+ 3 180.026 -0.51
188.0511 C3H15F3OS2+ 3 188.0511 0.02
188.9986 C8H4F3S+ 2 188.998 3.13
196.0024 C9H4F2NS+ 3 196.0027 -1.41
196.0227 C9H7FNOS+ 1 196.0227 0.08
197.0103 C6H10FO2S2+ 3 197.0101 0.98
198.0376 C12H8NS+ 3 198.0372 1.95
204.0628 C9H9F3NO+ 5 204.0631 -1.39
209.9829 C9H2F2NOS+ 2 209.982 4.56
210.0533 C11H14S2+ 5 210.0531 0.59
216.0084 C6H10F2O2S2+ 5 216.0085 -0.51
216.0478 C12H10NOS+ 2 216.0478 0.24
217.0161 C6H11F2O2S2+ 5 217.0163 -0.78
218.0438 C12H9FNS+ 4 218.0434 1.57
223.9978 C10H4F2NOS+ 2 223.9976 0.88
228.0279 C13H7FNS+ 4 228.0278 0.56
229.9887 C9H3F3NOS+ 2 229.9882 2.34
236.0156 C9H6F4NS+ 4 236.0152 1.68
237.9799 C10H5FNOS2+ 2 237.9791 3.31
244.0041 C10H5F3NOS+ 2 244.0038 1.23
248.0348 C13H8F2NS+ 2 248.034 3.28
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
61.0105 137244.3 51
74.9897 311833 117
115.0545 444831.1 167
132.0247 212106.7 79
139.0018 181200.5 68
140.0497 502588.4 189
145.026 327560.9 123
146.0059 793092.9 298
148.0214 330974.5 124
150.0342 151041.6 56
152.0307 1615222 607
154.0653 1029402.1 387
160.0218 364213.6 137
166.0121 501899 188
168.9919 350654.2 131
171.0271 326717.8 122
172.0367 531665.1 200
175.9965 511607.8 192
178.0121 304405.5 114
180.0259 220250.1 82
188.0511 298144.5 112
188.9986 277437.7 104
196.0024 2384273 897
196.0227 174386 65
197.0103 1260243.4 474
198.0376 992812.4 373
204.0628 293059.4 110
209.9829 620360.8 233
210.0533 547150.2 205
216.0084 1709770.8 643
216.0478 482872.3 181
217.0161 293608.7 110
218.0438 285344 107
223.9978 2654330.5 999
228.0279 540120.8 203
229.9887 309657.3 116
236.0156 266842 100
237.9799 731561.9 275
244.0041 459108.8 172
248.0348 402345.2 151
//
