ACCESSION: MSBNK-Eawag-EQ01123405
RECORD_TITLE: Dioxacarb; 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 11234

CH$NAME: Dioxacarb
CH$NAME: [2-(1,3-dioxolan-2-yl)phenyl] N-methylcarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₃NO₄
CH$EXACT_MASS: 223.0845
CH$SMILES: CNC(=O)OC1=CC=CC=C1C2OCCO2
CH$IUPAC: InChI=1S/C11H13NO4/c1-12-11(13)16-9-5-3-2-4-8(9)10-14-6-7-15-10/h2-5,10H,6-7H2,1H3,(H,12,13)
CH$LINK: CAS 6988-21-2
CH$LINK: CHEBI 82093
CH$LINK: KEGG C18953
CH$LINK: PUBCHEM CID:23421
CH$LINK: INCHIKEY SDKQRNRRDYRQKY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21901

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49-250
AC$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 3.997 min

MS$FOCUSED_ION: BASE_PEAK 167.0701
MS$FOCUSED_ION: PRECURSOR_M/Z 224.0917
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$SPLASH: splash10-006t-9300000000-013ef39c9f3c7568be27
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -1.83
  58.0287 C2H4NO+ 1 58.0287 -0.27
  67.0542 C5H7+ 1 67.0542 -0.26
  77.0385 C6H5+ 1 77.0386 -1.33
  91.0541 C7H7+ 1 91.0542 -1.08
  95.049 C6H7O+ 1 95.0491 -1.47
  121.0282 C7H5O2+ 1 121.0284 -1.8
  123.0439 C7H7O2+ 1 123.0441 -1.49
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  53.0385 1999372.2 45
  58.0287 195588.6 4
  67.0542 771473 17
  77.0385 7853923.5 177
  91.0541 1751549.5 39
  95.049 44127576 999
  121.0282 466834.8 10
  123.0439 24602292 556
//