ACCESSION: MSBNK-Athens_Univ-AU260603
RECORD_TITLE: Bendiocarb; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 7.003 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$FOCUSED_ION: BASE_PEAK 224.0918
MS$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$SPLASH: splash10-00or-0900000000-bceb8be366591b6a0949
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  109.0059 C9H+ 1 109.0073 -12.73
  109.0284 C6H5O2+ 1 109.0284 -0.12
  121.0637 C8H9O+ 1 121.0648 -9.37
  125.0593 C7H9O2+ 1 125.0597 -3.11
  127.015 C9H3O+ 1 127.0178 -22.34
  127.0384 C6H7O3+ 1 127.039 -4.62
  133.0872 C6H13O3+ 2 133.0859 9.7
  139.0386 C7H7O3+ 2 139.039 -2.33
  139.0741 C8H11O2+ 1 139.0754 -8.88
  140.0781 C7[13]CH11O2+ 1 140.0793 -8.56
  149.0592 C9H9O2+ 1 149.0597 -3.3
  150.0615 C8[13]CH9O2+ 1 150.0636 -14.18
  167.0693 C9H11O3+ 1 167.0703 -6.04
  168.0723 C8[13]CH11O3+ 1 168.0742 -11.01
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  109.0059 540 42
  109.0284 2624 207
  121.0637 2932 231
  125.0593 656 51
  127.015 3236 255
  127.0384 9648 762
  133.0872 408 32
  139.0386 2364 186
  139.0741 2044 161
  140.0781 304 24
  149.0592 2868 226
  150.0615 356 28
  167.0693 12644 999
  168.0723 1204 95
//