ACCESSION: MSBNK-RIKEN-PR100893
RECORD_TITLE: Zearalenone; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Zearalenone
CH$NAME: FES
CH$NAME: Fusarium toxin
CH$NAME: Mycotoxin F2
CH$NAME: Benzoxacyclotetradecin-1,7(8H)-dione
CH$NAME: Zenone
CH$NAME: 6-(10-Hydroxy-6-oxo-trans-1-undecenyl)-beta-resorcylic acid-N-lactone
CH$COMPOUND_CLASS: Polyketides
CH$FORMULA: C₁₈H₂₂O₅
CH$EXACT_MASS: 318.14672
CH$SMILES: O=C(C2)CCC[C@H](C)OC(=O)c(c(O)1)c(C=CCC2)cc(O)c1
CH$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/b7-3+/t12-/m0/s1
CH$LINK: CAS 17924-92-4
CH$LINK: CHEMSPIDER 4444897
CH$LINK: KEGG C09981
CH$LINK: KNAPSACK C00003025
CH$LINK: LIPIDMAPS LMPK04000016
CH$LINK: PUBCHEM CID:5281576
CH$LINK: INCHIKEY MBMQEIFVQACCCH-QBODLPLBSA-N
CH$LINK: COMPTOX DTXSID0021460

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 317.13892
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0917000000-b5f26f9566e9eec91189
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  130.0453 691.3 171
  131.0527 1538 380
  147.0482 432.1 107
  149.0641 450.7 111
  160.0201 660.6 163
  175.0435 1295 320
  187.0442 555.4 137
  273.1557 763.3 189
  317.1389 4039 999
  317.5850 767 190
//