ACCESSION: MSBNK-Eawag-EQ01135503
RECORD_TITLE: Dioxabenzofos; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0avi-0920000000-f35417c7d18ff7a403af
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0543 C6H7+ 1 79.0542 0.43
  107.0492 C7H7O+ 1 107.0491 0.28
  109.0108 C6H5S+ 1 109.0106 1.21
  110.9665 CH4O2PS+ 1 110.9664 0.58
  121.0109 C7H5S+ 1 121.0106 2.35
  121.0644 C8H9O+ 1 121.0648 -2.86
  123.0264 C7H7S+ 1 123.0263 0.49
  128.9769 CH6O3PS+ 1 128.977 -0.45
  137.042 C8H9S+ 1 137.0419 0.57
  186.9979 C7H8O2PS+ 1 186.9977 0.76
  198.9972 C8H8O2PS+ 1 198.9977 -2.46
  202.9928 C7H8O3PS+ 1 202.9926 1
  205.0077 C7H10O3PS+ 1 205.0083 -3
  217.0084 C8H10O3PS+ 1 217.0083 0.62
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  79.0543 117842.2 16
  107.0492 7011877 999
  109.0108 114260.5 16
  110.9665 166867.1 23
  121.0109 177382.5 25
  121.0644 89389.8 12
  123.0264 6564968.5 935
  128.9769 75713.6 10
  137.042 437023 62
  186.9979 663371.3 94
  198.9972 40341.9 5
  202.9928 533174.3 75
  205.0077 216521 30
  217.0084 3887204.2 553
//