ACCESSION: MSBNK-Eawag-EQ027805
RECORD_TITLE: Carbendazim; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 278

CH$NAME: Carbendazim
CH$NAME: N-(1H-benzimidazol-2-yl)carbamic acid methyl ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₉N₃O₂
CH$EXACT_MASS: 191.06948
CH$SMILES: c12c(cccc1)N=C(NC(OC)=O)N2
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 10605-21-7
CH$LINK: KEGG C10897
CH$LINK: PUBCHEM CID:25429
CH$LINK: INCHIKEY TWFZGCMQGLPBSX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 23741
CH$LINK: COMPTOX DTXSID4024729

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 192.0767
MS$FOCUSED_ION: PRECURSOR_M/Z 192.0768
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-03di-0900000000-73665298def00103c4dd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -1.02
  90.0338 C6H4N+ 1 90.0338 -0.06
  92.0495 C6H6N+ 1 92.0495 0.05
  105.0447 C6H5N2+ 1 105.0447 0.15
  107.0603 C6H7N2+ 1 107.0604 -0.42
  117.0448 C7H5N2+ 1 117.0447 0.39
  132.0556 C7H6N3+ 1 132.0556 0.12
  133.0394 C7H5N2O+ 1 133.0396 -1.57
  133.0634 C7H7N3+ 1 133.0634 -0.14
  135.0553 C7H7N2O+ 1 135.0553 -0.22
  159.0425 C8H5N3O+ 1 159.0427 -1.47
  160.0505 C8H6N3O+ 1 160.0505 -0.3
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  65.0385 3978603.2 5
  90.0338 3889996.8 5
  92.0495 19688480 28
  105.0447 16366452 23
  107.0603 1399144.5 2
  117.0448 1587768.6 2
  132.0556 123206360 178
  133.0394 885595.7 1
  133.0634 13545024 19
  135.0553 18682600 27
  159.0425 1117998 1
  160.0505 690097024 999
//