ACCESSION: MSBNK-UFZ-WANA086613D9F1PH
RECORD_TITLE: Fenthion; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-0gc0-0590000000-d86519288377b8332424
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.995 C2H3S+ 1 58.995 0.53
  91.0546 C7H7+ 1 91.0542 4.22
  93.0702 C7H9+ 1 93.0699 3.21
  103.0546 C8H7+ 1 103.0542 3.95
  122.0188 C7H6S+ 1 122.0185 2.73
  124.9825 C2H6O2PS+ 1 124.9821 3.82
  137.0425 C8H9S+ 1 137.0419 4.35
  142.9933 C2H8O3PS+ 1 142.9926 4.8
  153.0375 C8H9OS+ 1 153.0369 4.28
  185.9903 C7H7O2PS+ 1 185.9899 2.08
  198.9981 C8H8O2PS+ 1 198.9977 2.16
  200.0063 C8H9O2PS+ 1 200.0055 3.61
  216.0014 C8H9O3PS+ 1 216.0005 4.19
  217.0089 C8H10O3PS+ 1 217.0083 2.71
  231.0249 C9H12O3PS+ 1 231.0239 4.04
  247.0019 C9H12O2PS2+ 1 247.0011 3.43
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  58.995 1445.4 15
  91.0546 2464.8 27
  93.0702 1892.3 20
  103.0546 2310.5 25
  122.0188 1602.7 17
  124.9825 8904.8 97
  137.0425 11450.5 125
  142.9933 7751.5 85
  153.0375 61007.5 669
  185.9903 2742.1 30
  198.9981 1277.6 14
  200.0063 7838.1 86
  216.0014 91018.5 999
  217.0089 1972.7 21
  231.0249 53263.3 584
  247.0019 1409.2 15
//