ACCESSION: MSBNK-Eawag-EQ01123407
RECORD_TITLE: Dioxacarb; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-004j-9000000000-2979bd25118cc6ffc4b6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.58
  51.0229 C4H3+ 1 51.0229 -0.78
  53.0385 C4H5+ 1 53.0386 -0.82
  55.0178 C3H3O+ 1 55.0178 -0.28
  58.0287 C2H4NO+ 1 58.0287 -0.66
  65.0386 C5H5+ 1 65.0386 -0.27
  67.0542 C5H7+ 1 67.0542 -0.04
  77.0385 C6H5+ 1 77.0386 -1.13
  81.0334 C5H5O+ 1 81.0335 -1.65
  91.054 C7H7+ 1 91.0542 -2
  94.0412 C6H6O+ 1 94.0413 -0.87
  95.049 C6H7O+ 1 95.0491 -1.23
  121.028 C7H5O2+ 1 121.0284 -3.25
  123.0439 C7H7O2+ 1 123.0441 -1.49
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  50.0151 332233.6 13
  51.0229 4443548 186
  53.0385 5468388.5 229
  55.0178 463832.6 19
  58.0287 509575.4 21
  65.0386 1381088.2 57
  67.0542 1949545.2 81
  77.0385 23810972 999
  81.0334 545842.9 22
  91.054 895091.8 37
  94.0412 529981.6 22
  95.049 17289634 725
  121.028 399883.3 16
  123.0439 633664.8 26
//