ACCESSION: MSBNK-Athens_Univ-AU216901
RECORD_TITLE: Benzamidine; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2016.02.21
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2169

CH$NAME: Benzamidine
CH$NAME: benzenecarboximidamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₈N₂
CH$EXACT_MASS: 120.0687483
CH$SMILES: c1ccc(cc1)C(=N)N
CH$IUPAC: InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)
CH$LINK: CAS 618-39-3
CH$LINK: CHEBI 41033
CH$LINK: KEGG C01784
CH$LINK: PUBCHEM CID:2332
CH$LINK: INCHIKEY PXXJHWLDUBFPOL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2242
CH$LINK: COMPTOX DTXSID8045012

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.878 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 121.077
MS$FOCUSED_ION: PRECURSOR_M/Z 121.076
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-00di-0900000000-3b985e699f8b6e7124cd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.077 C7H9N2+ 1 121.076 8.33
  122.0801 C6[13]CH9N2+ 1 122.0799 1.16
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  121.077 387288 999
  122.0801 23948 61
//