ACCESSION: MSBNK-Eawag-EQ01125303
RECORD_TITLE: Fenthion Oxon; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-001i-1290000000-578351f7cb80f7299c3d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.995 C2H3S+ 1 58.995 -0.21
  91.0542 C7H7+ 1 91.0542 -0.66
  93.0698 C7H9+ 1 93.0699 -0.67
  97.0106 C5H5S+ 1 97.0106 -0.95
  103.0542 C8H7+ 1 103.0542 -0.37
  104.0619 C8H8+ 1 104.0621 -1.52
  121.0648 C8H9O+ 1 121.0648 0.47
  122.0185 C7H6S+ 1 122.0185 0.58
  127.0156 C2H8O4P+ 1 127.0155 1.25
  135.0262 C8H7S+ 1 135.0263 -0.85
  136.0343 C8H8S+ 1 136.0341 0.97
  137.0419 C8H9S+ 1 137.0419 -0.35
  153.0368 C8H9OS+ 1 153.0369 -0.61
  154.0445 C8H10OS+ 1 154.0447 -0.99
  155.0519 C8H11OS+ 1 155.0525 -3.83
  168.9871 C7H6OPS+ 1 168.9871 -0.27
  169.0682 C9H13OS+ 1 169.0682 0.34
  198.9977 C8H8O2PS+ 1 198.9977 -0.02
  215.0468 C9H12O4P+ 1 215.0468 0.34
  216.0004 C8H9O3PS+ 1 216.0005 -0.33
  217.0073 C8H10O3PS+ 1 217.0083 -4.67
  231.024 C9H12O3PS+ 1 231.0239 0.1
  248.0267 C9H13O4PS+ 1 248.0267 0.18
  249.0339 C9H14O4PS+ 1 249.0345 -2.26
  263.0503 C10H16O4PS+ 1 263.0501 0.49
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  58.995 10606817 44
  91.0542 12484116 51
  93.0698 12584610 52
  97.0106 17985816 74
  103.0542 10186830 42
  104.0619 9507754 39
  121.0648 2627154.5 10
  122.0185 6512492 27
  127.0156 6825478.5 28
  135.0262 3488409.5 14
  136.0343 2191413.8 9
  137.0419 37476976 156
  153.0368 9375302 39
  154.0445 2449698 10
  155.0519 5266515 21
  168.9871 6161491 25
  169.0682 3369082.5 14
  198.9977 2756915.5 11
  215.0468 3497282.2 14
  216.0004 100735480 419
  217.0073 3538373 14
  231.024 239866224 999
  248.0267 9584701 39
  249.0339 2322031 9
  263.0503 15930963 66
//