MassBank Record: AC000291



 Zearalenone; LC-ESI-ITFT; MS2; CE=35; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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, Justin B., and Mark W. Sumarah. Analytical and bioanalytical chemistry 408.12 (2016): 3083-3091.
COMMENT: CONFIDENCE commercial standard

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$LINK: KNAPSACK C00003025
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM AC$CHROMATOGRAPHY: FLOW GRADIENT 00:0 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 3.67 AC$CHROMATOGRAPHY: NAPS_RTI 1106 AC$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$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-000i-3790000000-013aeabf5dd12446ddec PK$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 //