ACCESSION: MSBNK-AAFC-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 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 30(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$FOCUSED_ION: BASE_PEAK 257.0795
MS$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$SPLASH: splash10-0a4i-0090000000-145e4bdf447746195b95
PK$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
//