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MassBank Record: MSBNK-LCSB-LU106704

2-Aminobenzimidazole; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-LCSB-LU106704
RECORD_TITLE: 2-Aminobenzimidazole; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1067
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4547
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4545

CH$NAME: 2-Aminobenzimidazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H7N3
CH$EXACT_MASS: 133.0640
CH$SMILES: NC1=NC2=CC=CC=C2N1
CH$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: CHEBI 27822
CH$LINK: KEGG C10901
CH$LINK: PUBCHEM CID:13624
CH$LINK: INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13035

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.666 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 134.0713
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 29847779.125
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 2.99.2

PK$SPLASH: splash10-001i-1900000000-537d7873280c043a5e85
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -1.15
  80.0493 C5H6N+ 1 80.0495 -1.99
  92.0495 C6H6N+ 1 92.0495 -0.15
  93.0573 C6H7N+ 1 93.0573 0.03
  107.0604 C6H7N2+ 1 107.0604 0.11
  117.0448 C7H5N2+ 1 117.0447 0.45
  133.0636 C7H7N3+ 1 133.0634 1.19
  134.0712 C7H8N3+ 1 134.0713 -0.62
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  65.0385 209585.2 10
  80.0493 50452.1 2
  92.0495 2043304.8 98
  93.0573 371719.3 17
  107.0604 401567.8 19
  117.0448 53170.9 2
  133.0636 81494.8 3
  134.0712 20741136 999
//

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