ACCESSION: MSBNK-Eawag-EQ01135803
RECORD_TITLE: Dithiopyr; LC-ESI-QFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-00r5-0092000000-bc545d52abe0a333e94f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.0107 C2H5S+ 1 61.0106 0.6
74.99 C2H3OS+ 1 74.9899 1.14
210.0532 C11H14S2+ 4 210.0531 0.08
218.0438 C12H9FNS+ 4 218.0434 1.71
223.9967 C10H4F2NOS+ 4 223.9976 -4.09
237.9797 C10H5FNOS2+ 2 237.9791 2.54
244.0041 C10H5F3NOS+ 2 244.0038 1.17
248.0339 C13H8F2NS+ 3 248.034 -0.59
257.9854 C10H6F2NOS2+ 3 257.9853 0.3
258.0549 C9H9F5NO2+ 5 258.0548 0.3
265.0169 C13H6F3NS+ 4 265.0168 0.47
266.0447 C13H10F2NOS+ 2 266.0446 0.44
268.0402 C13H9F3NS+ 4 268.0402 -0.01
271.999 C11H5F3NO2S+ 3 271.9988 0.77
273.0071 C11H6F3NO2S+ 2 273.0066 1.73
276.029 C14H8F2NOS+ 2 276.0289 0.3
286.0491 C13H15FO2S2+ 3 286.0492 -0.19
287.0567 C13H9F4NO2+ 3 287.0564 0.91
292.0052 C11H6F4NO2S+ 3 292.005 0.62
292.0408 C15H9F3NS+ 3 292.0402 1.89
296.0349 C14H9F3NOS+ 3 296.0351 -0.74
312.0111 C11H7F5NO2S+ 3 312.0112 -0.4
314.0451 C14H11F3NO2S+ 1 314.0457 -2.08
320.0017 C12H9F3NO2S2+ 2 320.0021 -1.28
334.0509 C14H12F4NO2S+ 1 334.0519 -3.06
336.048 C14H11F5NOS+ 1 336.0476 1.24
354.0579 C14H13F5NO2S+ 1 354.0582 -0.89
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
61.0107 325113.1 56
74.99 232412.9 40
210.0532 500154.9 87
218.0438 308693.2 53
223.9967 568921.8 99
237.9797 380252.8 66
244.0041 1718943.6 299
248.0339 2074784 361
257.9854 386118.9 67
258.0549 409901.9 71
265.0169 688959.9 119
266.0447 2699516.8 469
268.0402 1622631.8 282
271.999 5738708.5 999
273.0071 617209.7 107
276.029 661976.2 115
286.0491 2476212.2 431
287.0567 214151.6 37
292.0052 3176617.8 552
292.0408 206350 35
296.0349 4071363.8 708
312.0111 2619189.2 455
314.0451 1086049.8 189
320.0017 557638.9 97
334.0509 607557.4 105
336.048 860846.9 149
354.0579 1294844.6 225
//
