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MassBank Record: MSBNK-RIKEN_ReSpect-PS006802

1,4-Butanediamine, Putrescine, Tetramethylenediamine, 1,4-Diaminobutane; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS006802
RECORD_TITLE: 1,4-Butanediamine, Putrescine, Tetramethylenediamine, 1,4-Diaminobutane; 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 WAKO, 208-00703.
COMMENT: PRIMe compound in-house ID 68
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$NAME: 1,4-Butanediamine
CH$NAME: Putrescine
CH$NAME: Tetramethylenediamine
CH$NAME: 1,4-Diaminobutane
CH$COMPOUND_CLASS: CLASS1 Alkaloid CLASS2 Polyamine CLASS3 Putrescine
CH$FORMULA: C4H12N2
CH$EXACT_MASS: 88.154
CH$SMILES: C(CCN)CN
CH$IUPAC: InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2
CH$LINK: CAS 110-60-1
CH$LINK: KEGG C00134
CH$LINK: PUBCHEM CID:1045
CH$LINK: INCHIKEY KIDHWZJUCRJVML-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4041107

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 88.07

PK$SPLASH: splash10-03di-9000000000-547e62686b7d56b72036
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  29.0 2543.0 37
  42.0 2971.0 43
  43.0 8506.0 124
  56.0 2096.0 30
  59.0 7221.0 105
  60.0 68758.0 999
  87.0 2330.0 34
  88.0 6036.0 88
//

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