ACCESSION: MSBNK-Eawag-EQ01123403
RECORD_TITLE: Dioxacarb; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-00di-1900000000-5c3ebf0d00df1493b5e2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0282 C3H5O2+ 1 73.0284 -2.87
  91.054 C7H7+ 1 91.0542 -2.25
  95.049 C6H7O+ 1 95.0491 -1.31
  102.0545 C4H8NO2+ 1 102.055 -4.3
  118.0647 C8H8N+ 1 118.0651 -3.88
  123.0438 C7H7O2+ 1 123.0441 -1.74
  162.0548 C9H8NO2+ 1 162.055 -0.88
  167.0701 C9H11O3+ 1 167.0703 -0.94
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  73.0282 290271.1 3
  91.054 206411.3 2
  95.049 10088623 131
  102.0545 263976.7 3
  118.0647 461097.4 6
  123.0438 76717648 999
  162.0548 3592950 46
  167.0701 4674218.5 60
//