ACCESSION: MSBNK-RIKEN_ReSpect-PS000102
RECORD_TITLE: 1,3-Propanediamine dihydrochloride, 1,3-Diaminopropane dihydrochloride; 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 Aldrich, D23807.
COMMENT: PRIMe compound in-house ID 1
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$NAME: 1,3-Propanediamine dihydrochloride
CH$NAME: 1,3-Diaminopropane dihydrochloride
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Propane
CH$FORMULA: C₃H₁₀N₂
CH$EXACT_MASS: 74.127
CH$SMILES: C(CN)CN
CH$IUPAC: InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2
CH$LINK: CAS 109-76-2
CH$LINK: KEGG C00986
CH$LINK: PUBCHEM CID:428
CH$LINK: INCHIKEY XFNJVJPLKCPIBV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1021906

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 75.11

PK$SPLASH: splash10-0a4i-9000000000-fbca6aff1ab296e0bf2c
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  30.0 19295.0 194
  57.0 12306.0 124
  58.0 99428.0 999
  75.0 5518.0 55
//