ACCESSION: MSBNK-Eawag-EQ01135505
RECORD_TITLE: Dioxabenzofos; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0a4i-3900000000-8d9c0330f5889f251b1c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0387 C4H5+ 1 53.0386 1.52
  62.9453 PS+ 1 62.9453 0.83
  64.9788 H2O2P+ 1 64.9787 1.28
  77.0386 C6H5+ 1 77.0386 0.1
  79.0542 C6H7+ 1 79.0542 0.24
  91.0541 C7H7+ 1 91.0542 -1.02
  94.9891 CH4O3P+ 1 94.9893 -1.82
  95.0492 C6H7O+ 1 95.0491 0.66
  107.0491 C7H7O+ 1 107.0491 -0.08
  109.0107 C6H5S+ 1 109.0106 0.58
  110.9665 CH4O2PS+ 1 110.9664 0.51
  121.0107 C7H5S+ 1 121.0106 0.52
  122.0188 C7H6S+ 1 122.0185 2.41
  123.0263 C7H7S+ 1 123.0263 0.31
  128.9771 CH6O3PS+ 1 128.977 0.62
  154.9717 C6H4OPS+ 1 154.9715 1.21
  166.971 C7H4OPS+ 1 166.9715 -2.74
  186.9978 C7H8O2PS+ 1 186.9977 0.52
  202.9928 C7H8O3PS+ 1 202.9926 0.63
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  53.0387 201456 26
  62.9453 297817.4 39
  64.9788 87997 11
  77.0386 686572.6 91
  79.0542 2198022 292
  91.0541 88313.3 11
  94.9891 40388.8 5
  95.0492 249288.5 33
  107.0491 7504253.5 999
  109.0107 309009.3 41
  110.9665 519448.5 69
  121.0107 309361.3 41
  122.0188 78816.1 10
  123.0263 1902804.4 253
  128.9771 297877.5 39
  154.9717 466226 62
  166.971 73627.4 9
  186.9978 48287.4 6
  202.9928 52794.5 7
//