ACCESSION: MSBNK-RIKEN_ReSpect-PS017402
RECORD_TITLE: Amidinobenzene hydrochloride, Benzenecarboximidamide hydrochloride, Benzamidinium chloride, Benzamidine hydrochloride hydrate; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound SIGMA, B6506.
COMMENT: PRIMe compound in-house ID 174
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: Amidinobenzene hydrochloride
CH$NAME: Benzenecarboximidamide hydrochloride
CH$NAME: Benzamidinium chloride
CH$NAME: Benzamidine hydrochloride hydrate
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Benzamidine
CH$FORMULA: C₇H₈N₂
CH$EXACT_MASS: 120.155
CH$SMILES: C1=CC=C(C=C1)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$LINK: KEGG C01784
CH$LINK: PUBCHEM CID:2332
CH$LINK: INCHIKEY PXXJHWLDUBFPOL-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 121.1

PK$SPLASH: splash10-0fk9-0900000000-9938a4b424fda3b3a5ca
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  103.0 44986.0 75
  104.0 575617.0 958
  119.0 23511.0 39
  120.0 129212.0 215
  121.0 600471.0 999
//