ACCESSION: EA013807
RECORD_TITLE: 2-Aminobenzimidazole; LC-ESI-ITFT; MS2; 90%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2011 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$LINK: CHEMSPIDER 13035
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  65.0385 1 C5H5+ 65.0386 -0.87
  80.0494 1 C5H6N+ 80.0495 -0.32
  92.0494 1 C6H6N+ 92.0495 -0.5
  93.0572 1 C6H7N+ 93.0573 -1.08
  107.0603 1 C6H7N2+ 107.0604 -0.98
  110.0601 1 C6H8NO+ 110.06 0.36
  117.0446 1 C7H5N2+ 117.0447 -1.32
  133.0635 1 C7H7N3+ 133.0634 0.69
  134.0712 1 C7H8N3+ 134.0713 -0.4
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  65.0385 883557.5 54
  80.0494 201420.9 12
  92.0494 4419575.7 275
  93.0572 872626.2 54
  107.0603 1100178.8 68
  110.0601 27353.7 1
  117.0446 121679.7 7
  133.0635 178311 11
  134.0712 16049071.8 999
