ACCESSION: MSBNK-Eawag-EQ01135501
RECORD_TITLE: Dioxabenzofos; LC-ESI-QFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$SPLASH: splash10-014i-0090000000-bb89dac1181b3b25e41c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  107.0489 C7H7O+ 1 107.0491 -2.43
  123.0264 C7H7S+ 1 123.0263 0.62
  137.042 C8H9S+ 1 137.0419 0.23
  217.0081 C8H10O3PS+ 1 217.0083 -0.71
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  107.0489 146170.2 6
  123.0264 292828.4 12
  137.042 38492.7 1
  217.0081 22950116 999
//