ACCESSION: MSBNK-Eawag-EA013806
RECORD_TITLE: 2-Aminobenzimidazole; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 138

CH$NAME: 2-Aminobenzimidazole
CH$NAME: 1H-Benzimidazol-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₇N₃
CH$EXACT_MASS: 133.0640
CH$SMILES: NC1=NC2=C(C=CC=C2)N1
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$LINK: CHEMSPIDER 13035
CH$LINK: COMPTOX DTXSID1024465

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 134.0712
MS$FOCUSED_ION: PRECURSOR_M/Z 134.0713
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-001i-0900000000-15db641a1806d2928605
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 -0.25
  92.0495 C6H6N+ 1 92.0495 0.05
  93.0573 C6H7N+ 1 93.0573 -0.33
  107.0603 C6H7N2+ 1 107.0604 -0.23
  117.0449 C7H5N2+ 1 117.0447 1.16
  133.0628 C7H7N3+ 1 133.0634 -4.95
  134.0713 C7H8N3+ 1 134.0713 0.35
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  65.0386 219868.3 10
  92.0495 1782077.3 83
  93.0573 336803.7 15
  107.0603 420583.3 19
  117.0449 48842.1 2
  133.0628 55660.6 2
  134.0713 21260666.8 999
//