ACCESSION: MSBNK-Athens_Univ-AU286105
RECORD_TITLE: Carbendazim; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.31
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 2861

CH$NAME: Carbendazim
CH$NAME: methyl N-(1H-benzimidazol-2-yl)carbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₉N₃O₂
CH$EXACT_MASS: 191.0694765
CH$SMILES: COC(=O)NC1=NC2=CC=CC=C2N1
CH$IUPAC: InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)
CH$LINK: CAS 59758-95-1
CH$LINK: CHEBI 3392
CH$LINK: KEGG C10897
CH$LINK: PUBCHEM CID:25429
CH$LINK: INCHIKEY TWFZGCMQGLPBSX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 23741
CH$LINK: COMPTOX DTXSID4024729

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 5.275 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$FOCUSED_ION: BASE_PEAK 192.0763
MS$FOCUSED_ION: PRECURSOR_M/Z 192.0768
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$SPLASH: splash10-01q9-0900000000-24813c3f7090ba6fb12f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.0444 C6H5N2+ 1 105.0447 -3.49
  117.0439 C7H5N2+ 1 117.0447 -7.12
  118.0515 C7H6N2+ 1 118.0525 -9
  130.0372 C7H4N3+ 1 130.04 -21.38
  131.0466 C7H5N3+ 2 131.0478 -9.11
  132.0547 C7H6N3+ 2 132.0556 -7.36
  133.0386 C7H5N2O+ 1 133.0396 -7.92
  133.0609 C7H7N3+ 1 133.0634 -18.79
  134.0669 C6[13]CH7N3+ 1 134.0674 -3.62
  135.0542 C7H7N2O+ 1 135.0553 -7.78
  136.058 C6[13]CH7N2O+ 1 136.0592 -9.1
  159.0417 C8H5N3O+ 1 159.0427 -6.12
  160.0493 C8H6N3O+ 1 160.0505 -7.76
  161.0518 C7[13]CH6N3O+ 1 161.0544 -16.28
  162.0536 C9H8NO2+ 1 162.055 -8.54
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  105.0444 752 5
  117.0439 8532 67
  118.0515 5220 41
  130.0372 852 6
  131.0466 3416 27
  132.0547 118684 942
  133.0386 3592 28
  133.0609 23180 184
  134.0669 2012 15
  135.0542 11616 92
  136.058 1508 11
  159.0417 5324 42
  160.0493 125852 999
  161.0518 12084 95
  162.0536 1108 8
//