ACCESSION: MSBNK-Eawag-EQ01135506
RECORD_TITLE: Dioxabenzofos; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-056r-8900000000-c8b97b3f2cc8104d6dd3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -1.07
  62.9453 PS+ 1 62.9453 -0.32
  64.9787 H2O2P+ 1 64.9787 0.7
  77.0386 C6H5+ 1 77.0386 -0.29
  79.0542 C6H7+ 1 79.0542 -0.25
  81.0335 C5H5O+ 1 81.0335 0.28
  91.054 C7H7+ 1 91.0542 -2.53
  95.0492 C6H7O+ 1 95.0491 0.5
  107.0491 C7H7O+ 1 107.0491 -0.29
  109.011 C6H5S+ 1 109.0106 2.89
  110.9665 CH4O2PS+ 1 110.9664 0.58
  121.0106 C7H5S+ 1 121.0106 -0.68
  122.0183 C7H6S+ 1 122.0185 -1.02
  123.0263 C7H7S+ 1 123.0263 -0.19
  128.9769 CH6O3PS+ 1 128.977 -0.56
  154.9715 C6H4OPS+ 1 154.9715 -0.07
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  53.0385 664632.1 123
  62.9453 363577.4 67
  64.9787 121077 22
  77.0386 1866473.1 345
  79.0542 3644887.5 675
  81.0335 37640.7 6
  91.054 115090.9 21
  95.0492 673374.1 124
  107.0491 5390681.5 999
  109.011 302195.8 56
  110.9665 476826.2 88
  121.0106 323133.2 59
  122.0183 137190.6 25
  123.0263 790759.5 146
  128.9769 258271.6 47
  154.9715 380239.1 70
//