ACCESSION: MSBNK-AAFC-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, 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 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
CH$LINK: COMPTOX DTXSID00182193

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$CHROMATOGRAPHY: RETENTION_TIME 3.58
AC$CHROMATOGRAPHY: NAPS_RTI 1176
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: DEPROFILE Proteowizard
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak

PK$SPLASH: splash10-000b-0009300000-8c3d8258c9b1d9b7fbad
PK$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
//