ACCESSION: MSBNK-UFZ-WANA015913D9F1PH
RECORD_TITLE: Bendiocarb; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 223.084457896
CH$SMILES: CNC(=O)OC1=CC=CC2=C1OC(C)(C)O2
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$LINK: CHEMSPIDER 2224
CH$LINK: COMPTOX DTXSID9032327

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.874 min

MS$FOCUSED_ION: BASE_PEAK 253.1669
MS$FOCUSED_ION: PRECURSOR_M/Z 224.0917
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 25959140
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 3.11.2

PK$SPLASH: splash10-0a4i-0900000000-f843248509428216bc87
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0489 C3H7O+ 1 59.0491 -3.31
  109.0286 C6H5O2+ 1 109.0284 1.41
  148.1124 C10H14N+ 1 148.1121 2.15
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  59.0489 1206.5 109
  109.0286 10968.3 999
  148.1124 5440.8 495
//