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MassBank Record: MSBNK-RIKEN_ReSpect-PS049904

Acetylputrescine, N-(4-aminobutyl)acetamide, N-acetyl putrescine hydrochloride; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS049904
RECORD_TITLE: Acetylputrescine, N-(4-aminobutyl)acetamide, N-acetyl putrescine hydrochloride; 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, A8784.
COMMENT: PRIMe compound in-house ID H0096
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$NAME: Acetylputrescine
CH$NAME: N-(4-aminobutyl)acetamide
CH$NAME: N-acetyl putrescine hydrochloride
CH$COMPOUND_CLASS: CLASS1 Alkaloid CLASS2 Polyamine CLASS3 Putrescine
CH$FORMULA: C6H14N2O
CH$EXACT_MASS: 130.191
CH$SMILES: CC(=O)NCCCCN
CH$IUPAC: InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)
CH$LINK: CAS 18233-70-0
CH$LINK: KEGG C02714
CH$LINK: PUBCHEM CID:122356
CH$LINK: INCHIKEY KLZGKIDSEJWEDW-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 40

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 131.16

PK$SPLASH: splash10-0089-9000000000-029f4f0c063c1764803d
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  29.0 7556.0 164
  30.0 46097.0 999
  42.0 4001.0 87
  43.0 11792.0 256
  44.0 1603.0 35
  55.0 2180.0 47
  71.0 3097.0 67
  72.0 42245.0 916
  113.0 1799.0 39
  126.0 1769.0 38
//

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