MassBank Record: MSBNK-BAFG-CSL23111016135
ACCESSION: MSBNK-BAFG-CSL23111016135
RECORD_TITLE: 2-Aminobenzimidazole; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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-a3be35b1e720cb88646d
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
35.9995 5 75
37.0073 26.4 400
38.0027 1.1 16
38.0151 22.5 341
39.023 65.9 999
40.0177 1.2 18
41.0261 0.7 10
43.0292 6.6 100
49.0072 1 15
50.0152 5 75
51.0226 4.7 71
52.0182 3.8 57
52.0305 0.9 13
53.0384 1.9 28
54.0336 0.9 13
61.0076 2.1 31
62.0153 3.8 57
63.0224 6.2 93
64.0177 2.4 36
65.0382 7.1 107
66.0456 0.8 12
80.0491 0.8 12
//