ACCESSION: MSBNK-BAFG-CSL23111016133
RECORD_TITLE: 2-Aminobenzimidazole; LC-ESI-QTOF; MS2; 100 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: 2-Aminobenzimidazole
CH$COMPOUND_CLASS: Transformation_product; Fungicide
CH$FORMULA: C₇H₇N₃
CH$EXACT_MASS: 133.064
CH$SMILES: C1=CC=C2C(=C1)NC(=N2)N
CH$IUPAC: InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)
CH$LINK: CAS 934-32-7
CH$LINK: INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.787 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 134.0713
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-000i-9000000000-3b68255cc4a49f9c7c0a
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  35.9993 6.9 241
  37.0071 28.5 999
  38.0028 1.4 49
  38.0149 20.6 722
  39.0229 26.3 921
  40.0172 0.7 24
  41.0259 0.4 14
  42.0211 1 35
  43.0285 6.2 217
  49.0069 2.8 98
  50.0149 7.2 252
  51.0106 0.9 31
  51.0228 2.6 91
  52.0179 3.3 115
  52.0297 0.5 17
  53.0128 0.4 14
  53.0382 0.4 14
  59.9989 0.9 31
  61.0075 3.8 133
  62.0145 6.3 220
  63.0227 4.2 147
  64.0169 0.8 28
  65.0383 0.7 24
  73.0062 0.6 21
  74.0146 1 35
  75.0104 0.4 14
//