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MassBank Record: MSBNK-RIKEN_ReSpect-PS023206

Fusarate, 5-butylpyridine-3-carboxylic acid, Fusaric acid, 5-Butylpicolinic acid, Fusarinic acid; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS023206
RECORD_TITLE: Fusarate, 5-butylpyridine-3-carboxylic acid, Fusaric acid, 5-Butylpicolinic acid, Fusarinic acid; 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, F6513.
COMMENT: PRIMe compound in-house ID 232
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$NAME: Fusarate
CH$NAME: 5-butylpyridine-3-carboxylic acid
CH$NAME: Fusaric acid
CH$NAME: 5-Butylpicolinic acid
CH$NAME: Fusarinic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Fusaric acid
CH$FORMULA: C10H13NO2
CH$EXACT_MASS: 179.219
CH$SMILES: CCCCC1=CN=C(C=C1)C(=O)O
CH$IUPAC: InChI=1S/C10H13NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h5-7H,2-4H2,1H3,(H,12,13)
CH$LINK: CAS 536-69-6
CH$LINK: KEGG C10146
CH$LINK: PUBCHEM CID:3442
CH$LINK: INCHIKEY DGMPVYSXXIOGJY-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 60

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 180.2

PK$SPLASH: splash10-014l-9000000000-b8f01ce4686982953f2f
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  29.0 1541.0 34
  39.0 4545.0 99
  40.0 1613.0 35
  41.0 4348.0 95
  55.0 2302.0 50
  64.0 10493.0 228
  65.0 45934.0 999
  66.0 9111.0 198
  77.0 1719.0 37
  79.0 1539.0 33
  90.0 1861.0 40
  91.0 20943.0 455
  92.0 24000.0 522
  133.0 1706.0 37
//

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