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MassBank Record: MSBNK-RIKEN_ReSpect-PS113101

6-(10-Hydroxy-6-oxo-trans-1-undecenyl)-beta-resorcylic acid-N-lactone, Fusarium toxin, Benzoxacyclotetradecin-1,7(8H)-dione, zearalenone, Mycotoxin F2, Zenone, FES; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS113101
RECORD_TITLE: 6-(10-Hydroxy-6-oxo-trans-1-undecenyl)-beta-resorcylic acid-N-lactone, Fusarium toxin, Benzoxacyclotetradecin-1,7(8H)-dione, zearalenone, Mycotoxin F2, Zenone, FES; 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, Z2125.
COMMENT: PRIMe compound in-house ID V0033
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$NAME: 6-(10-Hydroxy-6-oxo-trans-1-undecenyl)-beta-resorcylic acid-N-lactone
CH$NAME: Fusarium toxin
CH$NAME: Benzoxacyclotetradecin-1,7(8H)-dione
CH$NAME: zearalenone
CH$NAME: Mycotoxin F2
CH$NAME: Zenone
CH$NAME: FES
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Zearalenone
CH$FORMULA: C18H22O5
CH$EXACT_MASS: 318.369
CH$SMILES: CC1CCCC(=O)CCCC=CC2=CC(=CC(=C2C(=O)O1)O)O
CH$IUPAC: InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3
CH$LINK: CAS 17924-92-4
CH$LINK: KEGG C09981
CH$LINK: PUBCHEM CID:5281576
CH$LINK: INCHIKEY MBMQEIFVQACCCH-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 10

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 319.36

PK$SPLASH: splash10-014i-0009000000-7e46ec1ed864562ccc42
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  283.0 21006.0 39
  301.0 53916.0 101
  318.0 43864.0 82
  319.0 533473.0 999
  320.0 35445.0 66
//

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