ACCESSION: MSBNK-Eawag-EQ01123408
RECORD_TITLE: Dioxacarb; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-0ufr-9000000000-f9e2fb045c293547d7f9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.27
  51.0229 C4H3+ 1 51.0229 -1.16
  53.0385 C4H5+ 1 53.0386 -0.89
  55.0178 C3H3O+ 1 55.0178 -0.84
  58.0287 C2H4NO+ 1 58.0287 -1.26
  65.0385 C5H5+ 1 65.0386 -0.85
  67.0541 C5H7+ 1 67.0542 -1.97
  77.0385 C6H5+ 1 77.0386 -1.23
  81.0333 C5H5O+ 1 81.0335 -2.31
  91.0543 C7H7+ 1 91.0542 0.93
  94.0412 C6H6O+ 1 94.0413 -1.76
  95.049 C6H7O+ 1 95.0491 -0.99
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  50.0151 868168.1 54
  51.0229 12998965 811
  53.0385 3126755.5 195
  55.0178 626029.1 39
  58.0287 461874.8 28
  65.0385 1732476.5 108
  67.0541 825526.4 51
  77.0385 16002496 999
  81.0333 249394.9 15
  91.0543 374010.4 23
  94.0412 431324.6 26
  95.049 5315780 331
//