ACCESSION: MSBNK-UFZ-WANA086611C9CFPH
RECORD_TITLE: Fenthion; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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$SPLASH: splash10-001i-0390000000-615c39c7347134d55496
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0546 C7H7+ 1 91.0542 4.31
  93.0703 C7H9+ 1 93.0699 4.19
  97.0111 C5H5S+ 1 97.0106 4.27
  122.0189 C7H6S+ 1 122.0185 3.23
  124.9826 C2H6O2PS+ 1 124.9821 4.37
  137.0425 C8H9S+ 1 137.0419 4.24
  138.0504 C8H10S+ 1 138.0498 4.31
  142.9932 C2H8O3PS+ 1 142.9926 4.27
  149.0239 C8H5O3+ 1 149.0233 3.82
  153.0375 C8H9OS+ 1 153.0369 4.38
  168.9879 C7H6OPS+ 1 168.9871 4.37
  198.9986 C8H8O2PS+ 1 198.9977 4.54
  200.0064 C8H9O2PS+ 1 200.0055 4.14
  216.0013 C8H9O3PS+ 1 216.0005 4.12
  217.0092 C8H10O3PS+ 1 217.0083 4.4
  231.0248 C9H12O3PS+ 1 231.0239 3.77
  247.002 C9H12O2PS2+ 1 247.0011 3.68
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  91.0546 1098.1 3
  93.0703 1267.8 4
  97.0111 3579.1 11
  122.0189 745.1 2
  124.9826 16788.7 55
  137.0425 18166.3 60
  138.0504 4422.4 14
  142.9932 13819.6 45
  149.0239 2881.3 9
  153.0375 94245.6 313
  168.9879 7062.5 23
  198.9986 3318.1 11
  200.0064 11136.1 37
  216.0013 115791.9 385
  217.0092 3339.6 11
  231.0248 300193.5 999
  247.002 8654 28
//