ACCESSION: MSBNK-AAFC-AC000291
RECORD_TITLE: Zearalenone; LC-ESI-ITFT; MS2; CE: 35; 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 35(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$SPLASH: splash10-000i-3790000000-45f0f404fb4ffd07e3d0
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  69.0704 C5H9+ 7.41
  81.0702 C6H9+ 3.85
  85.065 C5H9O1+ 2.37
  95.0855 C7H11+ -0.42
  97.0648 C6H9O1+ 0.02
  107.0855 C8H11+ -0.37
  119.0853 C9H11+ -2.02
  123.0437 C7H7O2+ -2.89
  125.0957 C8H13O1+ -3.21
  131.0851 C10H11+ -3.36
  157.0641 C11H9O1+ -4.44
  161.0589 C10H9O2+ -5.02
  163.0744 C10H11O2+ -5.89
  165.0175 C8H5O4+ -4.39
  173.0588 C11H9O2+ -5.25
  175.0383 C10H7O3+ -3.8
  175.0745 C11H11O2+ -4.91
  177.0538 C10H9O3+ -4.62
  177.09 C11H13O2+ -5.71
  185.0589 C12H9O2+ -4.37
  187.0744 C12H11O2+ -5.13
  189.0537 C11H9O3+ -4.86
  199.0745 C13H11O2+ -4.32
  201.0899 C13H13O2+ -5.53
  203.0693 C12H11O3+ -4.78
  205.0491 C11H9O4+ -2.09
  205.085 C12H13O3+ -4.5
  213.0539 C13H9O3+ -3.37
  213.0896 C14H13O2+ -6.63
  215.0692 C13H11O3+ -4.98
  215.1046 C14H15O2+ -9.6
  217.085 C13H13O3+ -4.25
  221.0797 C12H13O4+ -5.12
  225.0898 C15H13O2+ -5.38
  227.0692 C14H11O3+ -4.71
  229.0849 C14H13O3+ -4.46
  231.0642 C13H11O4+ -4.24
  239.1055 C16H15O2+ -4.87
  241.0845 C15H13O3+ -5.9
  241.1212 C16H17O2+ -4.63
  243.1003 C15H15O3+ -5.24
  249.0744 C13H13O5+ -5.39
  255.1365 C17H19O2+ -5.75
  265.1211 C18H17O2+ -4.59
  283.1316 C18H19O3+ -4.51
  301.142 C18H21O4+ -4.78
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  69.0699 2144506.0 560
  81.0699 126998.8125 32
  85.0648 726841.5625 189
  95.0855 142059.46875 36
  97.0648 2049170.0 535
  107.0855 160192.390625 40
  119.0855 131983.3125 33
  123.0441 182473.953125 46
  125.0961 300962.1875 77
  131.0855 129937.15625 33
  157.0648 213803.578125 54
  161.0597 354016.75 91
  163.0754 136253.03125 34
  165.0182 309411.25 80
  173.0597 149211.0625 38
  175.039 179834.890625 46
  175.0754 365396.375 94
  177.0546 358471.5 92
  177.091 161150.15625 41
  185.0597 1994447.75 521
  187.0754 3818543.25 999
  189.0546 1203906.625 314
  199.0754 279222.46875 72
  201.091 198308.59375 50
  203.0703 2441112.25 638
  205.0495 245967.6875 63
  205.0859 727688.8125 189
  213.0546 514787.375 133
  213.091 344953.28125 89
  215.0703 583689.4375 151
  215.1067 171473.84375 43
  217.0859 342563.125 88
  221.0808 232808.140625 59
  225.091 240462.984375 61
  227.0703 466081.84375 121
  229.0859 516761.5625 134
  231.0652 1142475.75 298
  239.1067 145391.015625 37
  241.0859 593753.4375 154
  241.1223 259584.09375 66
  243.1016 184558.90625 47
  249.0757 142826.34375 36
  255.138 509230.875 132
  265.1223 822539.8125 214
  283.1329 1785779.375 466
  301.1434 590626.75 153
//