ACCESSION: MSBNK-AAFC-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 Reference Standard (Level 1)

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
CH$LINK: COMPTOX DTXSID60891799

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 20(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$CHROMATOGRAPHY: RETENTION_TIME 2.88
AC$CHROMATOGRAPHY: NAPS_RTI 794
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: DEPROFILE Proteowizard
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak

PK$SPLASH: splash10-0a4i-0090000000-9abf06621ae318457a40
PK$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
//