ACCESSION: MSBNK-Eawag-EQ01135805
RECORD_TITLE: Dithiopyr; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-00r2-0390000000-873ac7efc4e4c3464993
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.0108 C2H5S+ 1 61.0106 1.73
74.9898 C2H3OS+ 1 74.9899 -1.61
121.0107 C7H5S+ 1 121.0106 0.53
133.0444 C9H6F+ 1 133.0448 -3.31
146.0063 C8H4NS+ 2 146.0059 2.48
147.014 C8H5NS+ 2 147.0137 2.16
152.0307 C8H4F2N+ 3 152.0306 0.71
154.0651 C11H8N+ 4 154.0651 -0.17
160.0215 C9H6NS+ 2 160.0215 -0.21
170.0401 C11H5FN+ 4 170.0401 0.2
172.0368 C8H5F3N+ 4 172.0369 -0.48
180.0261 CH12F4OS2+ 3 180.026 0.51
184.0557 C12H7FN+ 4 184.0557 -0.17
188.0512 C3H15F3OS2+ 3 188.0511 0.75
188.9981 C8H4F3S+ 1 188.998 0.14
192.0256 C2H12F4OS2+ 3 192.026 -2.34
196.0026 C9H4F2NS+ 3 196.0027 -0.56
197.0106 C9H5F2NS+ 2 197.0105 0.16
198.017 C6H4F4NO2+ 5 198.0173 -1.13
199.0458 C12H9NS+ 3 199.045 3.87
201.9932 C8H3F3NS+ 4 201.9933 -0.65
204.0274 C11H7FNS+ 4 204.0278 -2.03
204.0625 C9H9F3NO+ 4 204.0631 -2.66
210.0527 C11H7F3N+ 5 210.0525 0.77
216.0087 C6H10F2O2S2+ 4 216.0085 0.97
216.048 C12H10NOS+ 3 216.0478 1.16
217.0163 C6H11F2O2S2+ 4 217.0163 -0.15
218.0222 C12H3F3N+ 5 218.0212 4.57
218.0434 C12H9FNS+ 4 218.0434 -0.18
223.9978 C10H4F2NOS+ 2 223.9976 0.68
228.0283 C13H7FNS+ 4 228.0278 2.1
229.9887 C9H3F3NOS+ 2 229.9882 2.14
236.0151 C9H6F4NS+ 3 236.0152 -0.45
237.9798 C10H5FNOS2+ 2 237.9791 2.92
240.0268 C11H5F3NO2+ 5 240.0267 0.54
244.0039 C10H5F3NOS+ 2 244.0038 0.35
244.0361 C14H9FOS+ 3 244.0353 3.22
245.0121 C10H6F3NOS+ 2 245.0117 1.86
248.0343 C13H8F2NS+ 3 248.034 1.38
251.993 C11H4F2NO2S+ 3 251.9925 1.72
264.0092 C13H5F3NS+ 4 264.0089 0.87
271.9989 C11H5F3NO2S+ 3 271.9988 0.66
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
61.0108 198421.3 36
74.9898 586652.8 108
121.0107 198031.8 36
133.0444 193069.2 35
146.0063 266123.5 49
147.014 331651.3 61
152.0307 763577.7 140
154.0651 1214734.4 224
160.0215 229921 42
170.0401 254069.3 46
172.0368 462600.1 85
180.0261 164321.9 30
184.0557 197326.8 36
188.0512 282699.7 52
188.9981 286311.5 52
192.0256 194575.9 35
196.0026 2235108 412
197.0106 1298338.2 239
198.017 316194.4 58
199.0458 272256.2 50
201.9932 212321.9 39
204.0274 199211.1 36
204.0625 519637.6 95
210.0527 1380895.6 254
216.0087 3482451 642
216.048 583100.1 107
217.0163 1152228.6 212
218.0222 369248 68
218.0434 472403.5 87
223.9978 5411528 999
228.0283 970504.2 179
229.9887 572879.5 105
236.0151 900434.5 166
237.9798 1637567.1 302
240.0268 325306.8 60
244.0039 2052391.8 378
244.0361 161513.7 29
245.0121 422259 77
248.0343 2729197.5 503
251.993 552244.7 101
264.0092 328116.7 60
271.9989 993879 183
//
