MassBank Record: AC000288



 Zearalenone; LC-ESI-ITFT; MS2; CE: 10; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000288
RECORD_TITLE: Zearalenone; LC-ESI-ITFT; MS2; CE: 10; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: , Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Renaud, J. B.; Sumarah, M. W. Data Independent Acquisition-Digital Archiving Mass Spectrometry: Application to Single Kernel Mycotoxin Analysis of Fusarium Graminearum Infected Maize. Analytical and Bioanalytical Chemistry 2016, 408 (12), 3083–91. DOI:10.1007/s00216-016-9391-5
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Zearalenone CH$NAME: F2 Toxin CH$NAME: (2E,11S)-15,17-dihydroxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(14),2,15,17-tetraene-7,13-dione CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C18H22O5 CH$EXACT_MASS: 318.14672 CH$SMILES: C[C@H]1CCCC(=O)CCC/C=C/C2=CC(=CC(=C2C(=O)O1)O)O CH$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/b7-3+/t12-/m0/s1 CH$LINK: INCHIKEY MBMQEIFVQACCCH-QBODLPLBSA-N CH$LINK: CAS 17924-92-4 CH$LINK: PUBCHEM CID:5281576 CH$LINK: CHEMSPIDER 4444897 CH$LINK: KNAPSACK C00003025 CH$LINK: COMPTOX DTXSID0021460
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10(NCE) AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM AC$CHROMATOGRAPHY: FLOW_GRADIENT 100:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1 AC$CHROMATOGRAPHY: RETENTION_TIME 3.65 AC$CHROMATOGRAPHY: NAPS_RTI 1218 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 319.1525 MS$FOCUSED_ION: PRECURSOR_M/Z 319.1535 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Proteowizard MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
PK$SPLASH: splash10-0gc0-1059000000-60a9a235046094d44d91 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 85.065 C5H9O1+ 2.37 97.0648 C6H9O1+ 0.02 165.0174 C8H5O4+ -4.99 187.0744 C12H11O2+ -5.13 217.085 C13H13O3+ -4.25 231.0641 C13H11O4+ -4.67 249.0746 C13H13O5+ -4.58 255.1365 C17H19O2+ -5.75 257.1525 C17H21O2+ -4.36 265.121 C18H17O2+ -4.96 283.1315 C18H19O3+ -4.87 301.142 C18H21O4+ -4.78 319.1525 C18H23O5+ -4.71 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 85.0648 1395813.75 122 97.0648 1541570.875 135 165.0182 399550.3125 34 187.0754 1098126.375 95 217.0859 706216.25 61 231.0652 1319541.25 115 249.0757 514054.125 44 255.138 506579.4375 43 257.1536 598059.0625 51 265.1223 981930.1875 85 267.0851 1431555.375 125 283.1329 7275819.5 641 301.1434 9740450.0 859 319.154 11323530.0 999 //

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