ACCESSION: MSBNK-Athens_Univ-AU260606
RECORD_TITLE: Bendiocarb; LC-ESI-QTOF; MS2; CE: Ramp 18.9-28.3 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 18.9-28.3 eV
AC$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 7.018 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$FOCUSED_ION: BASE_PEAK 224.0914
MS$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$SPLASH: splash10-0a4i-4900000000-e4d885d4298ab13ac094
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0381 C4H5+ 1 53.0386 -8.05
  58.0287 C2H4NO+ 1 58.0287 -1.25
  59.0486 C3H7O+ 1 59.0491 -8.93
  60.052 C2[13]CH7O+ 1 60.053 -16.84
  81.0332 C5H5O+ 1 81.0335 -3.81
  82.0361 C4[13]CH5O+ 1 82.0374 -16.12
  109.0298 C6H5O2+ 1 109.0284 13.07
  110.0327 C5[13]CH5O2+ 1 110.0323 3.53
  121.0639 C8H9O+ 1 121.0648 -7.67
  127.015 C9H3O+ 1 127.0178 -22.11
  127.0387 C6H7O3+ 2 127.039 -2.4
  128.041 C5[13]CH7O3+ 1 128.0429 -14.83
  139.038 C7H7O3+ 1 139.039 -6.65
  139.075 C8H11O2+ 1 139.0754 -2.21
  149.0582 C9H9O2+ 1 149.0597 -9.77
  167.0695 C9H11O3+ 1 167.0703 -4.42
  168.0728 C8[13]CH11O3+ 1 168.0742 -8.05
  169.0734 C8H11NO3+ 1 169.0733 0.48
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  53.0381 2876 15
  58.0287 1092 5
  59.0486 92880 494
  60.052 2644 14
  81.0332 95908 510
  82.0361 4680 24
  109.0298 187760 999
  110.0327 11996 63
  121.0639 1968 10
  127.015 34312 182
  127.0387 24180 128
  128.041 1120 5
  139.038 1100 5
  139.075 1192 6
  149.0582 3052 16
  167.0695 117568 625
  168.0728 11680 62
  169.0734 1288 6
//