ACCESSION: MSBNK-Eawag-EQ01135508
RECORD_TITLE: Dioxabenzofos; 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 11355

CH$NAME: Dioxabenzofos
CH$NAME: 2-methoxy-2-sulfanylidene-4H-1,3,2lambda5-benzodioxaphosphinine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₉O₃PS
CH$EXACT_MASS: 216.0010
CH$SMILES: COP1(=S)OCC2=CC=CC=C2O1
CH$IUPAC: InChI=1S/C8H9O3PS/c1-9-12(13)10-6-7-4-2-3-5-8(7)11-12/h2-5H,6H2,1H3
CH$LINK: CAS 3811-49-2
CH$LINK: CHEBI 82120
CH$LINK: KEGG C18981
CH$LINK: PUBCHEM CID:19657
CH$LINK: INCHIKEY OUNSASXJZHBGAI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 18516

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-242
AC$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 7.127 min

MS$FOCUSED_ION: BASE_PEAK 217.0083
MS$FOCUSED_ION: PRECURSOR_M/Z 217.0083
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$SPLASH: splash10-0fb9-9000000000-bb9153481a0dead6bcb0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.73
  51.0229 C4H3+ 1 51.0229 0.21
  53.0386 C4H5+ 1 53.0386 0.15
  55.018 C3H3O+ 1 55.0178 2.55
  59.0491 C3H7O+ 1 59.0491 -1.41
  64.9787 H2O2P+ 1 64.9787 0.81
  77.0386 C6H5+ 1 77.0386 0.2
  78.0464 C6H6+ 1 78.0464 0.37
  79.0543 C6H7+ 1 79.0542 0.91
  81.0339 C5H5O+ 1 81.0335 4.71
  91.0543 C7H7+ 1 91.0542 0.82
  94.0414 C6H6O+ 1 94.0413 0.98
  95.0491 C6H7O+ 1 95.0491 -0.31
  107.0494 C7H7O+ 1 107.0491 2.42
  108.003 C6H4S+ 1 108.0028 1.35
  109.0105 C6H5S+ 1 109.0106 -1.17
  121.0109 C7H5S+ 1 121.0106 1.85
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  50.0151 146236.4 43
  51.0229 1832677.6 549
  53.0386 1132410.9 339
  55.018 100923.5 30
  59.0491 34814.1 10
  64.9787 101639.6 30
  77.0386 3331501.2 999
  78.0464 114171.3 34
  79.0543 584987.2 175
  81.0339 44164 13
  91.0543 77284.7 23
  94.0414 109021.8 32
  95.0491 1038998.9 311
  107.0494 138775.3 41
  108.003 128994.8 38
  109.0105 55577.6 16
  121.0109 135966.9 40
//