MassBank Record: AC000058

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Altenuene; LC-ESI-ITFT; MS2; CE: 35; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
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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 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$EXACT_MASS: 292.09467999999998255589161999523639678955078125
CH$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: CAS 29752-43-0
CH$LINK: CHEMSPIDER 31922
CH$LINK: COMPTOX DTXSID60891799
CH$LINK: INCHIKEY MMHTXEATDNFMMY-WBIUFABUSA-N
CH$LINK: KNAPSACK C00038416
CH$LINK: PUBCHEM CID:34687

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$MASS_SPECTROMETRY: COLLISION_ENERGY 35(NCE)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
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$CHROMATOGRAPHY: NAPS_RTI 794
AC$CHROMATOGRAPHY: RETENTION_TIME 2.88
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$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-0a4i-0090000000-4733e5142deaaeabf4ba
PK$ANNOTATION: 69.0339 C4H5O1+ 5.88
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
//