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MassBank Record: PS023202

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: PS023202
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 20

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

PK$SPLASH: splash10-01q9-0900000000-9d02275a8912d68b4929
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  133.0 86736.0 128
  134.0 675521.0 999
  152.0 20268.0 30
  161.0 62749.0 93
  162.0 464375.0 687
  179.0 25537.0 38
  180.0 72997.0 108
//

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