ACCESSION: MSBNK-RIKEN_ReSpect-PS113102
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 20

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

PK$SPLASH: splash10-014i-2149000000-cc665cf5b34319f28ad0
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  69.0 2160.0 54
  85.0 7117.0 177
  96.0 1921.0 48
  97.0 14847.0 370
  125.0 1888.0 47
  185.0 2594.0 65
  187.0 6458.0 161
  189.0 2346.0 58
  227.0 1279.0 32
  229.0 2066.0 51
  231.0 5098.0 127
  249.0 3346.0 83
  255.0 2563.0 64
  265.0 2044.0 51
  282.0 2467.0 61
  283.0 19360.0 482
  284.0 1287.0 32
  300.0 4462.0 111
  301.0 17563.0 437
  302.0 3950.0 98
  317.0 1240.0 31
  318.0 11087.0 276
  319.0 40123.0 999
  320.0 4850.0 121
//