ACCESSION: MSBNK-AAFC-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 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 35(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$SPLASH: splash10-0a4i-0090000000-4733e5142deaaeabf4ba
PK$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
//