ACCESSION: MSBNK-Eawag-EQ01125408
RECORD_TITLE: Fenthion Oxon Sulfone; 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 11254

CH$NAME: Fenthion Oxon Sulfone
CH$NAME: dimethyl (3-methyl-4-methylsulfonylphenyl) phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₅O₆PS
CH$EXACT_MASS: 294.0327
CH$SMILES: CC1=C(C=CC(=C1)OP(=O)(OC)OC)S(=O)(=O)C
CH$IUPAC: InChI=1S/C10H15O6PS/c1-8-7-9(16-17(11,14-2)15-3)5-6-10(8)18(4,12)13/h5-7H,1-4H3
CH$LINK: CAS 14086-35-2
CH$LINK: PUBCHEM CID:26449
CH$LINK: INCHIKEY VUTHWSUXEOILTN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 24638

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-322
AC$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 4.335 min

MS$FOCUSED_ION: BASE_PEAK 295.0397
MS$FOCUSED_ION: PRECURSOR_M/Z 295.04
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$SPLASH: splash10-0fbi-9100000000-14085ed54cbb31ff0707
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.27
  51.0229 C4H3+ 1 51.0229 -0.11
  52.0307 C4H4+ 1 52.0308 -0.25
  53.0386 C4H5+ 1 53.0386 0.33
  55.0178 C3H3O+ 1 55.0178 -1.32
  63.0229 C5H3+ 1 63.0229 0.12
  64.0307 C5H4+ 1 64.0308 -0.23
  64.9789 H2O2P+ 1 64.9787 2.57
  65.0386 C5H5+ 1 65.0386 0.09
  66.0466 C5H6+ 1 66.0464 3.14
  68.9791 C3HS+ 1 68.9793 -3.28
  77.0385 C6H5+ 1 77.0386 -0.54
  78.0464 C6H6+ 1 78.0464 0.09
  78.9944 CH4O2P+ 1 78.9943 1.21
  79.0542 C6H7+ 1 79.0542 -0.06
  89.0386 C7H5+ 1 89.0386 0.26
  90.0463 C7H6+ 1 90.0464 -1.05
  91.0541 C7H7+ 1 91.0542 -0.91
  95.0492 C6H7O+ 1 95.0491 0.45
  103.0541 C8H7+ 1 103.0542 -0.82
  107.0493 C7H7O+ 1 107.0491 1.22
  112.9998 CH6O4P+ 1 112.9998 0.07
  127.0154 C2H8O4P+ 1 127.0155 -0.37
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  50.0151 2872636.5 138
  51.0229 9905060 476
  52.0307 2203969.2 106
  53.0386 4610019 221
  55.0178 737627.6 35
  63.0229 8957557 430
  64.0307 2240869.2 107
  64.9789 884567.1 42
  65.0386 15679709 754
  66.0466 1471760.2 70
  68.9791 770578 37
  77.0385 19696628 947
  78.0464 16815150 808
  78.9944 2199441.5 105
  79.0542 2835555.5 136
  89.0386 20768924 999
  90.0463 1043342.5 50
  91.0541 9308624 447
  95.0492 4908163.5 236
  103.0541 8960080 430
  107.0493 4440948 213
  112.9998 1254706.1 60
  127.0154 1718680.9 82
//