MassBank Record: AC000056



 Altenuene; LC-ESI-ITFT; MS2; CE=20; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000056
RECORD_TITLE: Altenuene; LC-ESI-ITFT; MS2; CE=20; 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 20 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$FOCUSED_ION: BASE_PEAK 257.0794 MS$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-0090000000-798c28cd1643cb05ed87 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 213.0899 C14H13O2+ -5.22 229.0848 C14H13O3+ -4.9 231.1005 C14H15O3+ -4.65 239.069 C15H11O3+ -5.31 247.0954 C14H15O4+ -4.39 257.0794 C15H13O4+ -5.57 275.0899 C15H15O5+ -5.43 293.1004 C15H17O6+ -5.31 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 213.091 1786891.75 43 229.0859 4575833.0 111 231.1016 2237959.5 54 239.0703 3039812.5 73 247.0965 1668076.125 40 257.0808 40564424.0 999 275.0914 12063551.0 296 293.102 2178714.5 52 //