ACCESSION: MSBNK-Athens_Univ-AU260602
RECORD_TITLE: Bendiocarb; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2606

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$EXACT_MASS: 223.0844579
CH$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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.004 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 224.0917
MS$FOCUSED_ION: PRECURSOR_M/Z 224.0917
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-014i-0900000000-438452e0effb3355c3e8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  109.028 C6H5O2+ 1 109.0284 -3.73
  121.0646 C8H9O+ 1 121.0648 -1.44
  127.0382 C6H7O3+ 1 127.039 -6.24
  139.0737 C8H11O2+ 1 139.0754 -11.88
  149.0581 C9H9O2+ 1 149.0597 -10.77
  167.0696 C9H11O3+ 1 167.0703 -3.89
  168.0724 C8[13]CH11O3+ 1 168.0742 -10.83
  169.0738 C9H11O2[18]O+ 1 169.0751 -7.78
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  109.028 6704 43
  121.0646 1784 11
  127.0382 4040 26
  139.0737 1832 11
  149.0581 2632 16
  167.0696 154708 999
  168.0724 14920 96
  169.0738 1508 9
//