ACCESSION: MSBNK-Eawag-EQ01120409
RECORD_TITLE: Bendiocarb; LC-ESI-QFT; MS2; CE: 180%; 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 11204

CH$NAME: Bendiocarb
CH$NAME: (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₃NO₄
CH$EXACT_MASS: 223.0845
CH$SMILES: CC1(OC2=C(O1)C(=CC=C2)OC(=O)NC)C
CH$IUPAC: InChI=1S/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13)
CH$LINK: CAS 23370-76-5
CH$LINK: CHEBI 34556
CH$LINK: KEGG C14433
CH$LINK: PUBCHEM CID:2314
CH$LINK: INCHIKEY XEGGRYVFLWGFHI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2224

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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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 5.784 min

MS$FOCUSED_ION: BASE_PEAK 222.1124
MS$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$SPLASH: splash10-0ue9-9000000000-f34a9d906dca9976d05b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.05
  53.0386 C4H5+ 1 53.0386 -0.04
  55.0178 C3H3O+ 1 55.0178 -0.16
  58.0289 C2H4NO+ 1 58.0287 1.95
  59.0491 C3H7O+ 1 59.0491 -0.97
  65.0387 C5H5+ 1 65.0386 2.06
  68.9971 C3HO2+ 1 68.9971 -0.4
  77.0387 C6H5+ 1 77.0386 1.22
  81.0335 C5H5O+ 1 81.0335 -0.06
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  51.0229 3109025.2 271
  53.0386 11438906 999
  55.0178 2506739 218
  58.0289 459880.9 40
  59.0491 1392872.6 121
  65.0387 447636.7 39
  68.9971 271335.6 23
  77.0387 486788 42
  81.0335 11118559 971
//