MassBank Record: AC000057



 Altenuene; 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: AC000057
RECORD_TITLE: Altenuene; 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
COMMENT: CONFIDENCE commercial standard

CH$NAME: Altenuene CH$NAME: (2S,3S,4aS)-2,3,7-trihydroxy-9-methoxy-4a-methyl-3,4-dihydro-2H-benzo[c]chromen-6-one CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C15H16O6 CH$EXACT_MASS: 292.09468 CH$SMILES: C[C@]12C[C@@H]([C@H](C=C1C3=CC(=CC(=C3C(=O)O2)O)OC)O)O CH$IUPAC: InChI=1S/C15H16O6/c1-15-6-12(18)10(16)5-9(15)8-3-7(20-2)4-11(17)13(8)14(19)21-15/h3-5,10,12,16-18H,6H2,1-2H3/t10-,12-,15-/m0/s1 CH$LINK INCHIKEY: MMHTXEATDNFMMY-WBIUFABUSA-N CH$LINK: CAS 29752-43-0 CH$LINK: PUBCHEM CID:34687 CH$LINK: CHEMSPIDER 31922 CH$LINK: KNAPSACK C00038416
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 30 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$CHROMATOGRAPHY: RETENTION_TIME 2.94 AC$CHROMATOGRAPHY: NAPS_RTI 708 AC$CHROMATOGRAPHY: Solvent A H2O 0.1% FA AC$CHROMATOGRAPHY: Solvent B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 257.0795 MS$FOCUSED_ION: PRECURSOR_M/Z 293.1014 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-0a4i-0090000000-2e496546c7699dd7bde9 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 69.034 C4H5O1+ 7.33 201.09 C13H13O2+ -5.03 203.1057 C13H15O2+ -4.75 211.0743 C14H11O2+ -5.02 213.09 C14H13O2+ -4.75 229.0848 C14H13O3+ -4.9 231.1005 C14H15O3+ -4.65 239.069 C15H11O3+ -5.31 257.0795 C15H13O4+ -5.18 275.0899 C15H15O5+ -5.43 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 69.0335 1155300.25 35 201.091 2389385.5 74 203.1067 1135955.0 35 211.0754 1156632.75 35 213.091 2230700.25 69 229.0859 8486134.0 268 231.1016 1858079.875 57 239.0703 4508086.5 142 257.0808 31512998.0 999 275.0914 3474118.0 109 //