ACCESSION: MSBNK-Eawag-EQ01135807
RECORD_TITLE: Dithiopyr; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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$SPLASH: splash10-0ugm-1900000000-05b162c032fe3780de56
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
62.9701 CFS+ 1 62.9699 3.34
63.0229 C5H3+ 1 63.0229 -1.19
68.9795 C3HS+ 1 68.9793 1.74
68.9948 CF3+ 1 68.9947 1.83
75.004 C3HF2+ 1 75.0041 -0.53
77.0386 C6H5+ 1 77.0386 0.38
83.0294 C5H4F+ 1 83.0292 2.87
89.0388 C7H5+ 1 89.0386 2.8
99.004 C5HF2+ 1 99.0041 -1.05
101.0198 C5H3F2+ 1 101.0197 1.14
103.0419 C7H5N+ 1 103.0417 2.62
107.0292 C7H4F+ 1 107.0292 0.24
113.02 C6H3F2+ 1 113.0197 2.42
115.0545 C9H7+ 2 115.0542 2.78
121.0105 C7H5S+ 1 121.0106 -1.24
122.0056 C6H4NS+ 1 122.0059 -2.62
122.0405 C7H5FN+ 1 122.0401 3.32
124.0187 CH10F2S2+ 3 124.0187 0.52
125.02 C7H3F2+ 1 125.0197 2.18
127.0547 C10H7+ 2 127.0542 3.39
132.0249 F3H11S2+ 2 132.0249 -0.11
133.0445 C9H6F+ 1 133.0448 -1.94
139.0014 C7H4FS+ 1 139.0012 1.17
140.0302 C4H9FO2S+ 2 140.0302 0.22
140.0499 C2H14F2S2+ 4 140.05 -0.07
145.0255 C7H4F3+ 1 145.026 -2.85
146.0062 C8H4NS+ 2 146.0059 2.37
150.0345 C3H12F2S2+ 3 150.0343 1.5
152.0304 C8H4F2N+ 3 152.0306 -1.3
166.0115 C5H10O2S2+ 3 166.0117 -1.06
170.0398 C11H5FN+ 4 170.0401 -1.77
171.0272 C8H8FOS+ 1 171.0274 -1.17
176.0307 C10H4F2N+ 3 176.0306 0.5
178.0112 C6H10O2S2+ 3 178.0117 -2.55
189.0386 C3H13F4S2+ 3 189.0389 -1.75
190.0466 C3H14F4S2+ 4 190.0468 -0.76
192.0254 C2H12F4OS2+ 4 192.026 -3.45
197.0096 C6H10FO2S2+ 5 197.0101 -2.27
198.0377 C12H8NS+ 3 198.0372 2.64
201.9933 C8H3F3NS+ 3 201.9933 -0.12
223.9984 C10H4F2NOS+ 2 223.9976 3.68
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
62.9701 107624.7 74
63.0229 260865.9 179
68.9795 257393.8 177
68.9948 166806.5 115
75.004 191043.7 131
77.0386 196972.3 135
83.0294 252165.3 173
89.0388 125024.7 86
99.004 113514.8 78
101.0198 225538.2 155
103.0419 195931.5 135
107.0292 402271.7 277
113.02 119673.3 82
115.0545 309952.8 213
121.0105 206065.5 142
122.0056 199759.8 137
122.0405 280841 193
124.0187 166270.8 114
125.02 996613.5 687
127.0547 255987.2 176
132.0249 552840 381
133.0445 858582.1 592
139.0014 410233 282
140.0302 188424.2 129
140.0499 766133.1 528
145.0255 274385.7 189
146.0062 1351348.4 931
150.0345 239715.1 165
152.0304 1448594.6 999
166.0115 632209.7 435
170.0398 257369.4 177
171.0272 185633.2 128
176.0307 352195.1 242
178.0112 181509.5 125
189.0386 263012.2 181
190.0466 202469.9 139
192.0254 342295.4 236
197.0096 159827.5 110
198.0377 203630.5 140
201.9933 211122.7 145
223.9984 326425.4 225
//
