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MassBank Record: PS075502

Homopiperidinic acid, 5-Aminopentanoic acid, 5-Aminovaleric acid, delta-Aminovalerate, 5-Aminopentanoate; LC-ESI-QQ; MS2

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

ACCESSION: PS075502
RECORD_TITLE: Homopiperidinic acid, 5-Aminopentanoic acid, 5-Aminovaleric acid, delta-Aminovalerate, 5-Aminopentanoate; 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, 019-16941 .
COMMENT: PRIMe compound in-house ID S0157
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$NAME: Homopiperidinic acid
CH$NAME: 5-Aminopentanoic acid
CH$NAME: 5-Aminovaleric acid
CH$NAME: delta-Aminovalerate
CH$NAME: 5-Aminopentanoate
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Valeric acid
CH$FORMULA: C5H11NO2
CH$EXACT_MASS: 117.148
CH$SMILES: C(CCN)CC(=O)O
CH$IUPAC: InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)
CH$LINK: CAS 660-88-8
CH$LINK: KEGG C00431
CH$LINK: PUBCHEM CID:138
CH$LINK: INCHIKEY JJMDCOVWQOJGCB-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 118.1

PK$SPLASH: splash10-0pb9-9400000000-61da68a1e91d2757b7f4
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  43.0 7872.0 102
  44.0 2317.0 30
  54.0 16325.0 212
  55.0 76809.0 999
  56.0 54217.0 705
  58.0 5698.0 74
  59.0 21108.0 275
  82.0 15907.0 207
  83.0 32646.0 425
  99.0 6379.0 83
  100.0 34022.0 442
  101.0 66375.0 863
  116.0 3513.0 46
  117.0 9247.0 120
  118.0 19183.0 249
//

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