MassBank Record: AC000290



 Zearalenone; LC-ESI-ITFT; MS2; CE=30; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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, 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 AC$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$SPLASH: splash10-0fs9-3490000000-a30ed27c473b2df3de2f PK$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+ -4.05 215.1034 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+ -4.24 231.0978 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+ -4.59 267.0852 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 //