ACCESSION: MSBNK-Athens_Univ-AU286104
RECORD_TITLE: Carbendazim; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 5.326 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$SPLASH: splash10-03di-0900000000-28969614ce05ed88bec3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0439 C7H5N2+ 1 117.0447 -7.28
  118.0508 C7H6N2+ 1 118.0525 -14.43
  132.0548 C9H8O+ 2 132.057 -16.16
  133.0389 C7H5N2O+ 1 133.0396 -5.39
  133.0609 C8[13]CH8O+ 1 133.0609 0.2
  135.0542 C7H7N2O+ 1 135.0553 -8.06
  159.0413 C8H5N3O+ 1 159.0427 -8.82
  160.0496 C8H6N3O+ 1 160.0505 -5.99
  161.0521 C7[13]CH6N3O+ 1 161.0544 -14.4
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  117.0439 13976 21
  118.0508 4260 6
  132.0548 289916 439
  133.0389 4428 6
  133.0609 46440 70
  135.0542 20692 31
  159.0413 5352 8
  160.0496 659144 999
  161.0521 47896 72
//