ACCESSION: MSBNK-HBM4EU-HB003607
RECORD_TITLE: Altenuene; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-0a4i-0090000000-67e4d1ea9dc59c6f3e36
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  179.0331 C9H7O4+ 1 179.0339 -4.61
  191.1063 C12H15O2+ 1 191.1067 -1.66
  198.0669 C13H10O2+ 1 198.0675 -3.19
  201.091 C13H13O2+ 1 201.091 -0.08
  203.0703 C12H11O3+ 1 203.0703 0.26
  203.1063 C13H15O2+ 1 203.1067 -1.59
  213.0911 C14H13O2+ 1 213.091 0.37
  215.0703 C13H11O3+ 1 215.0703 0.02
  219.1015 C13H15O3+ 1 219.1016 -0.27
  229.0858 C14H13O3+ 1 229.0859 -0.49
  231.1015 C14H15O3+ 1 231.1016 -0.34
  239.07 C15H11O3+ 1 239.0703 -1.03
  247.0965 C14H15O4+ 1 247.0965 0.23
  257.0806 C15H13O4+ 1 257.0808 -0.92
  275.0913 C15H15O5+ 1 275.0914 -0.43
  293.1021 C15H17O6+ 1 293.102 0.35
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  179.0331 3328.7 2
  191.1063 6443.7 4
  198.0669 2930.4 1
  201.091 19154.7 12
  203.0703 3685.9 2
  203.1063 28575.8 19
  213.0911 60737.5 41
  215.0703 6816.4 4
  219.1015 20585.3 13
  229.0858 178347.2 120
  231.1015 74269.1 50
  239.07 157922.8 106
  247.0965 42239.3 28
  257.0806 1476409.1 999
  275.0913 178719.5 120
  293.1021 22544.4 15
//