ACCESSION: MSBNK-Eawag-EQ01125309
RECORD_TITLE: Fenthion Oxon; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-0fvi-9100000000-3895c19ae83c5360cd6e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.03
  51.0229 C4H3+ 1 51.0229 -0.11
  52.0308 C4H4+ 1 52.0308 0.48
  53.0386 C4H5+ 1 53.0386 -0.32
  58.995 C2H3S+ 1 58.995 -0.54
  63.0229 C5H3+ 1 63.0229 -0.78
  65.0386 C5H5+ 1 65.0386 -0.38
  66.0464 C5H6+ 1 66.0464 -0.45
  68.9794 C3HS+ 1 68.9793 0.15
  70.995 C3H3S+ 1 70.995 0.14
  77.0385 C6H5+ 1 77.0386 -0.44
  78.0464 C6H6+ 1 78.0464 -0.2
  89.0386 C7H5+ 1 89.0386 0.6
  91.0542 C7H7+ 1 91.0542 -0.08
  95.0492 C6H7O+ 1 95.0491 0.61
  97.0106 C5H5S+ 1 97.0106 -0.39
  103.0544 C8H7+ 1 103.0542 1.92
  109.0107 C6H5S+ 1 109.0106 0.86
  121.0107 C7H5S+ 1 121.0106 0.32
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  50.0151 6771080.5 251
  51.0229 26940514 999
  52.0308 5738213.5 212
  53.0386 13124785 486
  58.995 9924931 368
  63.0229 6305912 233
  65.0386 23032740 854
  66.0464 5929264.5 219
  68.9794 7161243 265
  70.995 1967215.9 72
  77.0385 26769906 992
  78.0464 25797050 956
  89.0386 1703900.6 63
  91.0542 9066659 336
  95.0492 7653608 283
  97.0106 4271259 158
  103.0544 2810087.2 104
  109.0107 1841174.2 68
  121.0107 16730583 620
//