ACCESSION: MSBNK-AAFC-AC000064
RECORD_TITLE: Alternariol methyl ether; 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, 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 35(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$SPLASH: splash10-00di-0090000000-ff0e7b4f08445a7e3049
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
273.0744 C15H13O5+ -4.91
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
273.0757 8994591.0 999
//