ACCESSION: MSBNK-Eawag-EQ01135804
RECORD_TITLE: Dithiopyr; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-00xs-0090000000-c605bbde47c0c4f5a918
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.0108 C2H5S+ 1 61.0106 1.91
74.9898 C2H3OS+ 1 74.9899 -1.1
190.0469 C3H14F4S2+ 3 190.0468 0.53
196.0026 C9H4F2NS+ 2 196.0027 -0.48
197.0107 C9H5F2NS+ 3 197.0105 0.93
198.0175 C6H4F4NO2+ 5 198.0173 1.26
199.045 C12H9NS+ 3 199.045 0.04
210.0526 C11H7F3N+ 4 210.0525 0.19
216.0086 C6H10F2O2S2+ 4 216.0085 0.55
218.0211 C12H3F3N+ 4 218.0212 -0.61
218.0436 C12H9FNS+ 4 218.0434 0.87
223.9977 C10H4F2NOS+ 2 223.9976 0.41
237.979 C10H5FNOS2+ 3 237.9791 -0.48
240.0269 C11H5F3NO2+ 5 240.0267 0.98
244.004 C10H5F3NOS+ 2 244.0038 0.73
244.0354 C14H9FOS+ 2 244.0353 0.72
245.0117 C10H6F3NOS+ 3 245.0117 0.05
248.0339 C13H8F2NS+ 3 248.034 -0.41
251.9926 C11H4F2NO2S+ 4 251.9925 0.08
252.0281 C15H7FNS+ 4 252.0278 1.13
257.9853 C10H6F2NOS2+ 3 257.9853 -0.29
264.0089 C13H5F3NS+ 4 264.0089 0.06
265.017 C13H6F3NS+ 4 265.0168 0.82
266.0449 C13H10F2NOS+ 2 266.0446 1.24
271.9992 C11H5F3NO2S+ 2 271.9988 1.56
273.0076 C11H6F3NO2S+ 3 273.0066 3.74
276.0294 C14H8F2NOS+ 2 276.0289 1.74
286.049 C13H15FO2S2+ 3 286.0492 -0.83
288.0464 C13H10F4NS+ 3 288.0465 -0.1
292.0048 C11H6F4NO2S+ 3 292.005 -0.63
296.0347 C14H9F3NOS+ 2 296.0351 -1.67
312.0121 C11H7F5NO2S+ 3 312.0112 2.92
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
61.0108 208273.6 54
74.9898 292762 76
190.0469 401395.2 105
196.0026 478944.1 125
197.0107 284866.5 74
198.0175 153357.9 40
199.045 208944.7 54
210.0526 1197420.6 313
216.0086 1898360 497
218.0211 259918 68
218.0436 499084.2 130
223.9977 3815441.5 999
237.979 1370748.9 358
240.0269 378531.9 99
244.004 3268639 855
244.0354 181945.9 47
245.0117 1113728.8 291
248.0339 3622319.5 948
251.9926 625238.1 163
252.0281 370104.7 96
257.9853 153467.3 40
264.0089 846120.8 221
265.017 1355472.5 354
266.0449 1355413.4 354
271.9992 3677982.8 963
273.0076 142135.5 37
276.0294 638479.4 167
286.049 419077.8 109
288.0464 415413.5 108
292.0048 889639.1 232
296.0347 1227771.1 321
312.0121 366947 96
//
