MassBank Record: AC000178



 Kotanin; LC-ESI-ITFT; MS2; CE=35; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000178
RECORD_TITLE: Kotanin; 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, Justin B., and Mark W. Sumarah. Analytical and bioanalytical chemistry 408.12 (2016): 3083-3091.
COMMENT: CONFIDENCE isolated standard

CH$NAME: Kotanin CH$NAME: 8-(4,7-dimethoxy-5-methyl-2-oxochromen-8-yl)-4,7-dimethoxy-5-methylchromen-2-one CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C24H22O8 CH$EXACT_MASS: 438.13145 CH$SMILES: CC1=CC(=C(C2=C1C(=CC(=O)O2)OC)C3=C(C=C(C4=C3OC(=O)C=C4OC)C)OC)OC CH$IUPAC: InChI=1S/C24H22O8/c1-11-7-13(27-3)21(23-19(11)15(29-5)9-17(25)31-23)22-14(28-4)8-12(2)20-16(30-6)10-18(26)32-24(20)22/h7-10H,1-6H3 CH$LINK INCHIKEY: CSJOUDOXDHMIAH-UHFFFAOYSA-N CH$LINK: CAS 27909-08-6 CH$LINK: PUBCHEM CID:34059 CH$LINK: CHEMSPIDER 31389 CH$LINK: KNAPSACK C00042651
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 35 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$CHROMATOGRAPHY: RETENTION_TIME 3.6 AC$CHROMATOGRAPHY: NAPS_RTI 1068 AC$CHROMATOGRAPHY: Solvent A H2O 0.1% FA AC$CHROMATOGRAPHY: Solvent B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 397.1263 MS$FOCUSED_ION: PRECURSOR_M/Z 439.1382 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-000b-0009300000-c801c27aaf4aa93b9a3f PK$ANNOTATION: m/z tentative_formula mass error(ppm) 294.1231 C19H18O3+ -6.64 321.1106 C20H17O4+ -4.78 338.1132 C20H18O5+ -4.95 348.0978 C21H16O5+ -4.08 351.084 C20H15O6+ -6.56 365.1005 C21H17O6+ -3.99 367.1162 C21H19O6+ -3.84 383.1108 C21H19O7+ -4.48 393.0951 C22H17O7+ -4.49 397.1263 C22H21O7+ -4.71 407.1108 C23H19O7+ -4.22 439.1367 C24H23O8+ -4.63 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 294.1251 2750351.5 34 321.1121 4233603.5 53 338.1149 5552020.5 71 348.0992 4321210.5 55 351.0863 2719675.25 34 365.102 23757254.0 307 367.1176 8025804.5 103 383.1125 17551668.0 226 393.0969 4045400.75 51 397.1282 77103992.0 999 407.1125 5823484.0 74 439.1387 54212148.0 702 //