ACCESSION: MSBNK-Eawag-EQ01125302
RECORD_TITLE: Fenthion Oxon; LC-ESI-QFT; MS2; CE: 30%; 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 11253

CH$NAME: Fenthion Oxon
CH$NAME: dimethyl (3-methyl-4-methylsulfanylphenyl) phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₅O₄PS
CH$EXACT_MASS: 262.0429
CH$SMILES: CC1=C(C=CC(=C1)OP(=O)(OC)OC)SC
CH$IUPAC: InChI=1S/C10H15O4PS/c1-8-7-9(5-6-10(8)16-4)14-15(11,12-2)13-3/h5-7H,1-4H3
CH$LINK: CAS 6552-12-1
CH$LINK: PUBCHEM CID:23046
CH$LINK: INCHIKEY ZNRZGJAHNMGWQN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21567

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-289
AC$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 7.813 min

MS$FOCUSED_ION: BASE_PEAK 263.0501
MS$FOCUSED_ION: PRECURSOR_M/Z 263.0501
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$SPLASH: splash10-01q9-0090000000-447ddc4023fa3f37fb49
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0698 C7H9+ 1 93.0699 -1
  137.0419 C8H9S+ 1 137.0419 -0.24
  169.0682 C9H13OS+ 1 169.0682 0.07
  216.0006 C8H9O3PS+ 1 216.0005 0.8
  231.024 C9H12O3PS+ 1 231.0239 0.36
  248.0271 C9H13O4PS+ 1 248.0267 1.72
  249.0338 C9H14O4PS+ 1 249.0345 -2.63
  263.0502 C10H16O4PS+ 1 263.0501 0.37
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  93.0698 1126864 4
  137.0419 10327250 37
  169.0682 1313327.4 4
  216.0006 8864103 31
  231.024 277990912 999
  248.0271 2596962.2 9
  249.0338 1552569.2 5
  263.0502 158659152 570
//