ACCESSION: MSBNK-Eawag-EQ01125304
RECORD_TITLE: Fenthion Oxon; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-014i-5790000000-12da9ebeb10eab33e447
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 -0.03
  58.995 C2H3S+ 1 58.995 0.37
  70.9948 C3H3S+ 1 70.995 -2.44
  77.0386 C6H5+ 1 77.0386 0.05
  78.0463 C6H6+ 1 78.0464 -0.88
  79.0542 C6H7+ 1 79.0542 0.23
  91.0542 C7H7+ 1 91.0542 0.09
  93.0699 C7H9+ 1 93.0699 -0.09
  97.0106 C5H5S+ 1 97.0106 -0.16
  103.0542 C8H7+ 1 103.0542 0.22
  104.062 C8H8+ 1 104.0621 -0.42
  105.0701 C8H9+ 1 105.0699 2.14
  109.0646 C7H9O+ 1 109.0648 -1.57
  121.0646 C8H9O+ 1 121.0648 -1.93
  122.0186 C7H6S+ 1 122.0185 0.71
  125.0416 C7H9S+ 1 125.0419 -2.57
  127.0154 C2H8O4P+ 1 127.0155 -0.19
  135.0265 C8H7S+ 1 135.0263 1.86
  136.0339 C8H8S+ 1 136.0341 -1.84
  137.0419 C8H9S+ 1 137.0419 -0.58
  153.0367 C8H9OS+ 1 153.0369 -1.01
  154.0442 C8H10OS+ 1 154.0447 -3.27
  168.9868 C7H6OPS+ 1 168.9871 -2.07
  185.99 C7H7O2PS+ 1 185.9899 0.76
  198.9975 C8H8O2PS+ 1 198.9977 -1.17
  215.0468 C9H12O4P+ 1 215.0468 0.13
  216.0005 C8H9O3PS+ 1 216.0005 0.17
  231.0241 C9H12O3PS+ 1 231.0239 0.82
  248.0265 C9H13O4PS+ 1 248.0267 -0.68
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  53.0386 2287718 18
  58.995 14752568 119
  70.9948 1540701.4 12
  77.0386 2674475.2 21
  78.0463 1486427.2 12
  79.0542 1179759.1 9
  91.0542 30293508 245
  93.0699 18714462 151
  97.0106 39094712 316
  103.0542 17997102 145
  104.062 18891988 153
  105.0701 2168719 17
  109.0646 2947159.8 23
  121.0646 2106146.8 17
  122.0186 19761852 160
  125.0416 1713340.2 13
  127.0154 9604500 77
  135.0265 5815203.5 47
  136.0339 2555362.8 20
  137.0419 19821724 160
  153.0367 9320430 75
  154.0442 7786972.5 63
  168.9868 7932526.5 64
  185.99 9400825 76
  198.9975 3106465.5 25
  215.0468 2345652.2 19
  216.0005 123273752 999
  231.0241 43857312 355
  248.0265 2111698 17
//