ACCESSION: MSBNK-AAFC-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
//