ACCESSION: MSBNK-UFZ-WANA0866155BE0PH
RECORD_TITLE: Fenthion; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Fenthion
CH$NAME: dimethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-lambda5-phosphane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₅O₃PS₂
CH$EXACT_MASS: 278.02002297
CH$SMILES: COP(=S)(OC)OC1=CC=C(SC)C(C)=C1
CH$IUPAC: InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3
CH$LINK: CAS 55-38-9
CH$LINK: CHEBI 34761
CH$LINK: KEGG C14420
CH$LINK: PUBCHEM CID:3346
CH$LINK: INCHIKEY PNVJTZOFSHSLTO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3229
CH$LINK: COMPTOX DTXSID8020620

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
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 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.198 min

MS$FOCUSED_ION: BASE_PEAK 116.9863
MS$FOCUSED_ION: PRECURSOR_M/Z 279.0273
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2261524.5
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 3.11.2

PK$SPLASH: splash10-0gb9-1970000000-017fa9f7692a65f8204f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.995 C2H3S+ 1 58.995 0.08
  91.0546 C7H7+ 1 91.0542 4.14
  97.0111 C5H5S+ 1 97.0106 4.82
  103.0547 C8H7+ 1 103.0542 4.76
  122.0187 C7H6S+ 1 122.0185 1.73
  124.9826 C2H6O2PS+ 1 124.9821 4.12
  137.0426 C8H9S+ 1 137.0419 4.46
  138.0503 C8H10S+ 1 138.0498 3.98
  142.993 C2H8O3PS+ 1 142.9926 2.45
  153.0375 C8H9OS+ 1 153.0369 4.18
  168.9876 C7H6OPS+ 1 168.9871 2.47
  185.9907 C7H7O2PS+ 1 185.9899 4.13
  198.9983 C8H8O2PS+ 1 198.9977 3.08
  216.0013 C8H9O3PS+ 1 216.0005 3.98
  231.0248 C9H12O3PS+ 1 231.0239 3.84
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  58.995 1060.3 22
  91.0546 2890.1 61
  97.0111 4389.5 93
  103.0547 2191.3 46
  122.0187 1707.9 36
  124.9826 5677.1 120
  137.0426 5934.2 126
  138.0503 1647.5 35
  142.993 4489.5 95
  153.0375 35382 751
  168.9876 1759.9 37
  185.9907 5408.6 114
  198.9983 1542.1 32
  216.0013 47007.7 999
  231.0248 6084.7 129
//