MassBank Record: AC000289



 Zearalenone; LC-ESI-ITFT; MS2; CE=20; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000289
RECORD_TITLE: Zearalenone; LC-ESI-ITFT; MS2; CE=20; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 AC$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 283.1316 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$SPLASH: splash10-0fsi-2195000000-1025ab96d47f7105056a PK$ANNOTATION: m/z tentative_formula mass error(ppm) 69.0704 C5H9+ 7.41 85.065 C5H9O1+ 2.37 97.0648 C6H9O1+ 0.02 125.0957 C8H13O1+ -3.21 165.0176 C8H5O4+ -3.78 185.0586 C12H9O2+ -5.99 187.0745 C12H11O2+ -4.6 189.0537 C11H9O3+ -4.86 203.0694 C12H11O3+ -4.28 205.0851 C12H13O3+ -4.01 215.0693 C13H11O3+ -4.51 217.085 C13H13O3+ -4.25 229.0848 C14H13O3+ -4.9 231.0641 C13H11O4+ -4.67 241.0848 C15H13O3+ -4.65 249.0746 C13H13O5+ -4.58 255.1367 C17H19O2+ -4.97 257.1526 C17H21O2+ -3.97 265.1211 C18H17O2+ -4.59 267.0851 283.1316 C18H19O3+ -4.51 301.1421 C18H21O4+ -4.45 319.1526 C18H23O5+ -4.39 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 69.0699 779675.4375 99 85.0648 1398823.5 179 97.0648 2629319.25 337 125.0961 377126.84375 47 165.0182 443736.25 56 185.0597 314530.71875 39 187.0754 2022455.875 259 189.0546 426660.25 53 203.0703 751701.0 95 205.0859 509302.1875 64 215.0703 508144.03125 64 217.0859 866113.125 110 229.0859 464899.34375 58 231.0652 2095468.875 268 241.0859 313578.65625 39 249.0757 557841.5 70 255.138 769603.375 98 257.1536 470170.84375 59 265.1223 1254672.75 160 267.0851 1239773.875 158 283.1329 7766969.0 999 301.1434 7211077.5 927 319.154 4345566.0 558 //