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MassBank Record: MSBNK-HBM4EU-HB003097

Altenuene; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M-H]-

Mass Spectrum
Chemical Structure
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ACCESSION: MSBNK-HBM4EU-HB003097
RECORD_TITLE: Altenuene; LC-ESI-ITFT; MS2; CE: 50%; 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: 292.09469
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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 15.012 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$FOCUSED_ION: BASE_PEAK 351.1093
MS$FOCUSED_ION: PRECURSOR_M/Z 291.0874
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3727219.056641
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$SPLASH: splash10-0006-0090000000-665d7c3e9dd2910d1c71
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  179.0353 C9H7O4- 1 179.035 1.86
  229.0868 C14H13O3- 1 229.087 -1.06
  247.0977 C14H15O4- 1 247.0976 0.29
  273.0766 C15H13O5- 1 273.0768 -0.84
  276.0639 C14H12O6- 1 276.0639 -0.13
  291.0873 C15H15O6- 1 291.0874 -0.33
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  179.0353 20678.6 7
  229.0868 7077.9 2
  247.0977 88386.6 31
  273.0766 4567.5 1
  276.0639 7682.7 2
  291.0873 2842291.2 999
//

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