ACCESSION: MSBNK-Athens_Univ-AU216911
RECORD_TITLE: Benzamidine; LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, 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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.683 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 121.0772
MS$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$SPLASH: splash10-00di-0900000000-ed177594ceba44af7f50
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  104.05 C7H6N+ 1 104.0495 4.93
  121.0764 C7H9N2+ 1 121.076 3.5
  122.0793 C6[13]CH9N2+ 1 122.0799 -5.26
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  104.05 1488 9
  121.0764 161564 999
  122.0793 9760 60
//