ACCESSION: MSBNK-BAFG-CSL23111016125
RECORD_TITLE: 2-Aminobenzimidazole; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-000i-9000000000-bd2a64c12c6781f28236
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  35.9992 4.3 56
  37.0072 19.1 250
  38.0027 1.1 14
  38.015 16.6 217
  39.023 76.2 999
  40.0182 1.1 14
  43.0289 4.3 56
  50.015 2.9 38
  51.0228 3.8 49
  52.0179 2.6 34
  52.0304 1.1 14
  53.0383 4.2 55
  54.0337 1.3 17
  61.0074 1 13
  62.0141 3.7 48
  63.0231 5.8 76
  64.0183 2.3 30
  64.0305 0.8 10
  65.0382 20.4 267
  66.0467 2.3 30
  78.0335 1.4 18
  80.0498 2.6 34
  92.0489 1.4 18
  93.0574 1.1 14
//