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MassBank Record: PR100109

Benzamidine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR100109
RECORD_TITLE: Benzamidine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Benzamidine
CH$NAME: Amidinobenzene
CH$NAME: Benzamidinium chloride
CH$NAME: Benzenecarboximidamide
CH$COMPOUND_CLASS: Amidine
CH$FORMULA: C7H8N2
CH$EXACT_MASS: 120.06875
CH$SMILES: NC(=N)c(c1)cccc1
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$LINK: CHEMSPIDER 2242
CH$LINK: KEGG C01784
CH$LINK: PUBCHEM CID:2332
CH$LINK: INCHIKEY PXXJHWLDUBFPOL-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8045012

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.25
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 121.07654
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0900000000-eb7ea507f9e99dd7ec87
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  104.0497 39.94 21
  121.0172 32.34 17
  121.0765 1878 999
//

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