MassBank Record: AC000060



 Alternariol; 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: AC000060
RECORD_TITLE: Alternariol; 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, 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 commercial standard

CH$NAME: Alternariol CH$NAME: 3,7,9-trihydroxy-1-methylbenzo[c]chromen-6-one CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C14H10O5 CH$EXACT_MASS: 258.05281 CH$SMILES: CC1=CC(=CC2=C1C3=CC(=CC(=C3C(=O)O2)O)O)O CH$IUPAC: InChI=1S/C14H10O5/c1-6-2-7(15)5-11-12(6)9-3-8(16)4-10(17)13(9)14(18)19-11/h2-5,15-17H,1H3 CH$LINK: INCHIKEY CEBXXEKPIIDJHL-UHFFFAOYSA-N CH$LINK: CAS 641-38-3 CH$LINK: PUBCHEM CID:5359485 CH$LINK: CHEMSPIDER 4514301 CH$LINK: KNAPSACK C00023663 CH$LINK: COMPTOX DTXSID80214305
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30(NCE) AC$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 3.17 AC$CHROMATOGRAPHY: NAPS_RTI 947 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 259.0588 MS$FOCUSED_ION: PRECURSOR_M/Z 259.0595 MS$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: splash10-0a4i-0090000000-adb7dbccff647a617461 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 259.0588 C14H11O5+ -4.98 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 259.0601 26904918.0 999 //