ACCESSION: MSBNK-Eawag-EQ01135507
RECORD_TITLE: Dioxabenzofos; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-004i-9100000000-0155c932dee89bf29660
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.62
  53.0386 C4H5+ 1 53.0386 -0.42
  55.0177 C3H3O+ 1 55.0178 -1.74
  62.9452 PS+ 1 62.9453 -1.47
  64.9785 H2O2P+ 1 64.9787 -3.18
  77.0385 C6H5+ 1 77.0386 -0.39
  78.0463 C6H6+ 1 78.0464 -0.71
  79.0542 C6H7+ 1 79.0542 -0.34
  81.0333 C5H5O+ 1 81.0335 -2.26
  91.0543 C7H7+ 1 91.0542 0.99
  94.0413 C6H6O+ 1 94.0413 -0.08
  95.0491 C6H7O+ 1 95.0491 0.01
  107.0491 C7H7O+ 1 107.0491 -0.43
  109.0107 C6H5S+ 1 109.0106 0.37
  110.9665 CH4O2PS+ 1 110.9664 0.65
  121.0107 C7H5S+ 1 121.0106 0.4
  128.9771 CH6O3PS+ 1 128.977 1.09
  154.9714 C6H4OPS+ 1 154.9715 -0.37
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  51.0229 611423.2 146
  53.0386 1427469.1 343
  55.0177 68442.6 16
  62.9452 336145.8 80
  64.9785 177555.6 42
  77.0385 4157282.2 999
  78.0463 76362.2 18
  79.0542 2690019.2 646
  81.0333 82348.9 19
  91.0543 124795.2 29
  94.0413 138309 33
  95.0491 1473354.8 354
  107.0491 1347662.9 323
  109.0107 105750.8 25
  110.9665 187913.8 45
  121.0107 298960.5 71
  128.9771 108766.6 26
  154.9714 207247 49
//