ACCESSION: MSBNK-LCSB-LU106706
RECORD_TITLE: 2-Aminobenzimidazole; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
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 4517
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4515
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 25922548.25
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$SPLASH: splash10-000x-9700000000-2659e0cd639f44dac7c7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.9
  65.0385 C5H5+ 1 65.0386 -0.45
  66.0464 C5H6+ 1 66.0464 -0.4
  80.0494 C5H6N+ 1 80.0495 -0.47
  90.0338 C6H4N+ 1 90.0338 -0.11
  92.0495 C6H6N+ 1 92.0495 -0.07
  93.0573 C6H7N+ 1 93.0573 -0.05
  107.0604 C6H7N2+ 1 107.0604 -0.1
  117.0447 C7H5N2+ 1 117.0447 0.19
  118.0527 C7H6N2+ 1 118.0525 1.51
  133.0635 C7H7N3+ 1 133.0634 0.5
  134.0712 C7H8N3+ 1 134.0713 -0.28
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  53.0386 12697 1
  65.0385 3017427.5 370
  66.0464 19747.4 2
  80.0494 662365.9 81
  90.0338 56362.2 6
  92.0495 7050269.5 864
  93.0573 1452247.6 178
  107.0604 1251704.4 153
  117.0447 147907.1 18
  118.0527 14327 1
  133.0635 230615.9 28
  134.0712 8145173 999
//