MassBank Record: AC000058



 Altenuene; 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: AC000058
RECORD_TITLE: Altenuene; 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
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 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$CHROMATOGRAPHY: RETENTION_TIME 2.94 AC$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-b253da02740bd88ed4d7 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 69.0339 C4H5O1+ 5.88 169.064 C12H9O1+ -4.72 191.1057 C12H15O2+ -5.04 197.0588 C13H9O2+ -4.61 198.0667 C13H10O2+ -4.21 201.09 C13H13O2+ -5.03 203.1056 C13H15O2+ -5.24 211.0743 C14H11O2+ -5.02 213.0899 C14H13O2+ -5.22 215.0691 C13H11O3+ -5.44 225.0536 C14H9O3+ -4.52 229.0848 C14H13O3+ -4.9 231.1004 C14H15O3+ -5.08 239.069 C15H11O3+ -5.31 257.0794 C15H13O4+ -5.57 275.09 C15H15O5+ -5.07 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 69.0335 1014521.8125 39 169.0648 847700.3125 33 191.1067 1153358.875 45 197.0597 1436141.5 56 198.0675 1519181.875 60 201.091 4161069.25 166 203.1067 987403.8125 38 211.0754 2272169.25 90 213.091 2106806.5 83 215.0703 985708.5625 38 225.0546 1098036.625 43 229.0859 10006059.0 401 231.1016 1506729.75 59 239.0703 6053905.0 242 257.0808 24885026.0 999 275.0914 1975100.875 78 //