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MassBank Record: PS113110

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: PS113110
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 317.36

PK$SPLASH: splash10-014i-0908000000-c4decc5fa4761f71ccf1
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  57.0 1667.0 41
  129.0 4059.0 101
  130.0 9758.0 242
  131.0 22181.0 551
  147.0 2932.0 73
  159.0 8614.0 214
  160.0 5367.0 133
  174.0 1937.0 48
  175.0 14695.0 365
  187.0 2039.0 51
  315.0 6974.0 173
  316.0 13492.0 335
  317.0 40248.0 999
  318.0 6198.0 154
//

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