ACCESSION: MSBNK-BAFG-CSL23111016137
RECORD_TITLE: 2-Aminobenzimidazole; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-000i-9000000000-92b5b37b903fcf95ad85
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  35.9995 5.4 144
  37.0073 26.7 713
  38.0027 1.2 32
  38.015 19.8 528
  39.0229 37.4 999
  40.0182 0.7 18
  41.0264 0.6 16
  42.021 0.9 24
  43.0287 5.6 149
  49.0076 1.6 42
  50.015 5.2 138
  51.0105 0.8 21
  51.0227 3.7 98
  52.0178 3.2 85
  52.0295 0.6 16
  53.0135 0.5 13
  53.038 0.7 18
  54.0347 0.7 18
  61.0074 2.5 66
  62.0148 6 160
  63.0226 5.9 157
  64.0176 1.6 42
  65.0379 2.3 61
  74.016 0.8 21
//