ACCESSION: MSBNK-Eawag-EQ01125308
RECORD_TITLE: Fenthion Oxon; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-00or-9200000000-049fb0a1fe5c141c6604
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.015 C4H2+ 1 50.0151 -2.09
  51.023 C4H3+ 1 51.0229 0.86
  52.0309 C4H4+ 1 52.0308 2.75
  53.0386 C4H5+ 1 53.0386 0.62
  58.995 C2H3S+ 1 58.995 -0.8
  63.023 C5H3+ 1 63.0229 1.27
  65.0386 C5H5+ 1 65.0386 0.2
  66.0464 C5H6+ 1 66.0464 0.48
  68.9795 C3HS+ 1 68.9793 1.81
  70.995 C3H3S+ 1 70.995 0.57
  77.0386 C6H5+ 1 77.0386 -0.14
  78.0464 C6H6+ 1 78.0464 -0.2
  79.0545 C6H7+ 1 79.0542 2.83
  89.0384 C7H5+ 1 89.0386 -1.54
  91.0542 C7H7+ 1 91.0542 -0.58
  95.049 C6H7O+ 1 95.0491 -1.87
  97.0106 C5H5S+ 1 97.0106 -0.55
  103.0542 C8H7+ 1 103.0542 -0.15
  107.0488 C7H7O+ 1 107.0491 -3.13
  109.0104 C6H5S+ 1 109.0106 -2.22
  121.0106 C7H5S+ 1 121.0106 0.01
  122.0182 C7H6S+ 1 122.0185 -2.17
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  50.015 1055858.8 38
  51.023 10292437 371
  52.0309 2386513 86
  53.0386 13404894 483
  58.995 9773751 352
  63.023 2318223.2 83
  65.0386 20109782 725
  66.0464 7344675.5 265
  68.9795 2707261.2 97
  70.995 1963636.5 70
  77.0386 27675426 999
  78.0464 24852348 897
  79.0545 1235739.2 44
  89.0384 2341758.2 84
  91.0542 17035886 614
  95.049 5416727.5 195
  97.0106 9301670 335
  103.0542 5528415.5 199
  107.0488 1315420 47
  109.0104 2027272.9 73
  121.0106 25461258 919
  122.0182 1763578.6 63
//