MassBank Record: AC000288

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Zearalenone; LC-ESI-ITFT; MS2; CE: 10; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
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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: 318.14672000000001617081579752266407012939453125
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$LINK: CAS 17924-92-4
CH$LINK: CHEMSPIDER 4444897
CH$LINK: COMPTOX DTXSID0021460
CH$LINK: INCHIKEY MBMQEIFVQACCCH-QBODLPLBSA-N
CH$LINK: KNAPSACK C00003025
CH$LINK: PUBCHEM CID:5281576

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10(NCE)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
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$CHROMATOGRAPHY: NAPS_RTI 1218
AC$CHROMATOGRAPHY: RETENTION_TIME 3.65
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$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-0gc0-1059000000-60a9a235046094d44d91
PK$ANNOTATION: 85.065 C5H9O1+ 2.37
  97.0648 C6H9O1+ 0.02
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
//