MassBank Record: AC000065



 Alternariol methyl ether; LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000065
RECORD_TITLE: Alternariol methyl ether; LC-ESI-ITFT; MS2; CE: 50; 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$NAME: Alternariol methyl ether CH$NAME: Alternariol monomethyl ether, Djalonensone CH$NAME: 3,7-dihydroxy-9-methoxy-1-methylbenzo[c]chromen-6-one CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C15H12O5 CH$EXACT_MASS: 272.06846 CH$SMILES: CC1=CC(=CC2=C1C3=CC(=CC(=C3C(=O)O2)O)OC)O CH$IUPAC: InChI=1S/C15H12O5/c1-7-3-8(16)4-12-13(7)10-5-9(19-2)6-11(17)14(10)15(18)20-12/h3-6,16-17H,1-2H3 CH$LINK: INCHIKEY LCSDQFNUYFTXMT-UHFFFAOYSA-N CH$LINK: CAS 23452-05-3 CH$LINK: PUBCHEM CID:5360741 CH$LINK: CHEMSPIDER 4514573 CH$LINK: KNAPSACK C00023662 CH$LINK: COMPTOX DTXSID30178004
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 50(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$CHROMATOGRAPHY: RETENTION_TIME 3.64 AC$CHROMATOGRAPHY: NAPS_RTI 1212 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 273.0744 MS$FOCUSED_ION: PRECURSOR_M/Z 273.0752 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$SPLASH: splash10-00di-0190000000-c3da3c6cc40ef73c403c PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 175.0745 C11H11O2+ -4.91 185.0588 C12H9O2+ -4.91 197.0588 C13H9O2+ -4.61 199.0745 C13H11O2+ -4.32 203.0695 C12H11O3+ -3.79 212.0457 C13H8O3+ -5.15 213.0536 C13H9O3+ -4.78 214.0613 C13H10O3+ -5.34 227.0692 C14H11O3+ -4.71 230.0563 C13H10O4+ -4.58 231.0641 C13H11O4+ -4.67 240.0405 C14H8O4+ -5.01 241.0483 C14H9O4+ -5.09 255.0638 C15H11O4+ -5.41 258.0512 C14H10O5+ -4.12 273.0744 C15H13O5+ -4.91 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 175.0754 149768.46875 48 185.0597 133451.109375 43 197.0597 135582.1875 44 199.0754 380598.1875 125 203.0703 100844.171875 32 212.0468 106585.0703125 34 213.0546 193088.46875 63 214.0624 165903.171875 54 227.0703 388163.1875 128 230.0574 369635.5625 121 231.0652 110355.3515625 35 240.0417 131199.0625 42 241.0495 273364.3125 89 255.0652 288948.84375 95 258.0523 599521.5 198 273.0757 3006519.0 999 //

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