ACCESSION: MSBNK-UFZ-WANA019625AF82PH
RECORD_TITLE: Carbendazim; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Carbendazim
CH$NAME: methyl N-(1H-benzimidazol-2-yl)carbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₉N₃O₂
CH$EXACT_MASS: 191.069476528
CH$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 37953-07-4
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-205
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.117 min

MS$FOCUSED_ION: BASE_PEAK 192.0774
MS$FOCUSED_ION: PRECURSOR_M/Z 192.0768
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 15893174
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 3.11.2

PK$SPLASH: splash10-03di-0900000000-93fc7ffede51549ecddd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -1.62
  90.0339 C6H4N+ 1 90.0338 1.24
  91.0543 C7H7+ 1 91.0542 1.19
  92.0495 C6H6N+ 1 92.0495 0.7
  105.0448 C6H5N2+ 1 105.0447 0.85
  106.0528 C6H6N2+ 1 106.0525 2.71
  107.0606 C6H7N2+ 1 107.0604 1.82
  117.0448 C7H5N2+ 1 117.0447 0.76
  118.0527 C7H6N2+ 1 118.0525 1.08
  119.0493 C8H7O+ 1 119.0491 1.09
  119.0605 C7H7N2+ 1 119.0604 1.19
  132.0557 C7H6N3+ 1 132.0556 0.91
  133.0635 C7H7N3+ 1 133.0634 0.34
  134.0714 C7H8N3+ 1 134.0713 0.57
  135.0554 C7H7N2O+ 1 135.0553 0.5
  148.0867 C8H10N3+ 1 148.0869 -1.81
  159.0433 C8H5N3O+ 1 159.0427 3.66
  160.0506 C8H6N3O+ 1 160.0505 0.39
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  65.0385 14040 4
  90.0339 26500 9
  91.0543 15514.1 5
  92.0495 164596.4 56
  105.0448 116566.1 40
  106.0528 5705.3 1
  107.0606 7614.6 2
  117.0448 37933.8 13
  118.0527 6025.8 2
  119.0493 12862.3 4
  119.0605 4580.1 1
  132.0557 689655.2 238
  133.0635 108751.9 37
  134.0714 3636.4 1
  135.0554 93505.6 32
  148.0867 3203.8 1
  159.0433 4007.9 1
  160.0506 2893222 999
//