ACCESSION: MSBNK-HBM4EU-HB003606
RECORD_TITLE: Altenuene; LC-ESI-ITFT; MS2; CE: 20%; R=7500; [M+H]+
DATE: 2021.10.11
AUTHORS: Laurent Debrauwer, Emilien L. Jamin, Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
LICENSE: CC0
COPYRIGHT: Copyright (c) 2021 by Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 45

CH$NAME: Altenuene
CH$NAME: 6H-Dibenzo[b,d]pyran-6-one, 2,3,4,4a-tetrahydro-2,3,7-trihydroxy-9-methoxy-4a-methyl-, (2R,3R,4aR)-rel-
CH$NAME: 2,3,7-trihydroxy-9-methoxy-4a-methyl-3,4-dihydro-2H-benzo[c]chromen-6-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₆O₆
CH$EXACT_MASS: 292.0947
CH$SMILES: CC12CC(C(C=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)O)O
CH$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
CH$LINK: CAS 29752-43-0
CH$LINK: PUBCHEM CID:600784
CH$LINK: INCHIKEY MMHTXEATDNFMMY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 522314

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$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: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME Hypersil GOLD C18 1.9 um 100 x 2.1 mm Thermo Fisher Scientific
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 0/100 at 30 min, 0/100 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.043 min
AC$CHROMATOGRAPHY: SOLVENT A water with 5% methanol and 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% acetic acid

MS$FOCUSED_ION: BASE_PEAK 293.1022
MS$FOCUSED_ION: PRECURSOR_M/Z 293.102
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12654529.8916
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.2.0

PK$SPLASH: splash10-0a6r-0090000000-17c520aa272a73451bff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  203.1067 C13H15O2+ 1 203.1067 0.06
  213.0914 C14H13O2+ 1 213.091 1.73
  219.1011 C13H15O3+ 1 219.1016 -1.94
  229.0861 C14H13O3+ 1 229.0859 0.78
  231.1019 C14H15O3+ 1 231.1016 1.58
  239.0704 C15H11O3+ 1 239.0703 0.5
  247.0967 C14H15O4+ 1 247.0965 0.72
  257.0809 C15H13O4+ 1 257.0808 0.38
  275.0916 C15H15O5+ 1 275.0914 0.79
  293.102 C15H17O6+ 1 293.102 0.14
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  203.1067 15863.4 13
  213.0914 42523.9 35
  219.1011 5781.5 4
  229.0861 82353.8 68
  231.1019 55489.7 45
  239.0704 165071.9 136
  247.0967 53196.7 44
  257.0809 1206537.9 999
  275.0916 696959.6 577
  293.102 320096.7 265
//