ACCESSION: MSBNK-AAFC-AC000290
RECORD_TITLE: Zearalenone; LC-ESI-ITFT; MS2; CE: 30; 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 30(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$FOCUSED_ION: BASE_PEAK 187.0744
MS$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$SPLASH: splash10-0fs9-3490000000-85599ce87528e7c2dd9f
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  69.0704 C5H9+ 7.41
  85.065 C5H9O1+ 2.37
  95.0856 C7H11+ 0.63
  97.0648 C6H9O1+ 0.02
  107.0854 C8H11+ -1.31
  119.0853 C9H11+ -2.02
  123.0437 C7H7O2+ -2.89
  125.0957 C8H13O1+ -3.21
  157.0641 C11H9O1+ -4.44
  161.0589 C10H9O2+ -5.02
  163.0748 C10H11O2+ -3.43
  165.0176 C8H5O4+ -3.78
  175.0746 C11H11O2+ -4.34
  177.0538 C10H9O3+ -4.62
  185.0589 C12H9O2+ -4.37
  187.0744 C12H11O2+ -5.13
  189.0537 C11H9O3+ -4.86
  199.0744 C13H11O2+ -4.82
  201.0902 C13H13O2+ -4.04
  203.0694 C12H11O3+ -4.28
  205.0495 C11H9O4+ -0.14
  205.085 C12H13O3+ -4.5
  213.0538 C13H9O3+ -3.84
  213.0895 C14H13O2+ -7.1
  215.0694 C13H11O3+ -4.05
  217.085 C13H13O3+ -4.25
  221.0801 C12H13O4+ -3.31
  225.0899 C15H13O2+ -4.94
  227.0692 C14H11O3+ -4.71
  229.0849 C14H13O3+ -4.46
  231.0642 C13H11O4+ -4.24
  239.106 C16H15O2+ -2.78
  241.0846 C15H13O3+ -5.48
  241.1212 C16H17O2+ -4.63
  243.1003 C15H15O3+ -5.24
  249.0745 C13H13O5+ -4.99
  255.1367 C17H19O2+ -4.97
  257.1524 C17H21O2+ -4.74
  259.0958 C15H15O4+ -2.64
  265.1211 C18H17O2+ -4.59
  283.1316 C18H19O3+ -4.51
  301.1422 C18H21O4+ -4.12
  319.1519 C18H23O5+ -6.59
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  69.0699 1813288.875 519
  85.0648 874674.5 249
  95.0855 137896.125 38
  97.0648 2643862.75 757
  107.0855 118577.25 33
  119.0855 120178.7578125 33
  123.0441 148599.46875 41
  125.0961 320592.59375 90
  157.0648 112953.1328125 31
  161.0597 245430.84375 69
  163.0754 124846.046875 34
  165.0182 304337.3125 86
  175.0754 175672.40625 49
  177.0546 297066.40625 84
  185.0597 1318562.625 377
  187.0754 3484843.0 999
  189.0546 949062.5 271
  199.0754 222915.453125 62
  201.091 179438.75 50
  203.0703 1778998.75 509
  205.0495 189779.4375 53
  205.0859 720610.3125 205
  213.0546 414878.875 118
  213.091 262844.875 74
  215.0703 630131.8125 179
  215.1034 145703.03125 40
  217.0859 462059.1875 131
  221.0808 280320.53125 79
  225.091 218089.65625 61
  227.0703 392663.84375 111
  229.0859 599604.5 171
  231.0652 1754721.375 502
  231.0978 146621.125 41
  239.1067 153389.421875 43
  241.0859 535044.125 152
  241.1223 218709.171875 61
  243.1016 170661.90625 47
  249.0757 224343.578125 63
  255.138 607811.875 173
  257.1536 112962.6875 31
  259.0965 120284.625 33
  265.1223 1103967.0 315
  267.0852 135620.5625 37
  283.1329 3421832.75 980
  301.1434 1446237.25 414
  319.154 146808.453125 41
//