ACCESSION: MSBNK-HBM4EU-HB003608
RECORD_TITLE: Altenuene; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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$SPLASH: splash10-0a4i-0090000000-29b5af03b95f0f4039dd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  169.0646 C12H9O+ 1 169.0648 -0.94
  171.0803 C12H11O+ 1 171.0804 -0.92
  179.0342 C9H7O4+ 1 179.0339 1.53
  181.0648 C13H9O+ 1 181.0648 -0.05
  183.0804 C13H11O+ 1 183.0804 -0.43
  187.0753 C12H11O2+ 1 187.0754 -0.46
  188.0836 C12H12O2+ 1 188.0832 1.99
  189.0904 C12H13O2+ 1 189.091 -3.01
  191.1066 C12H15O2+ 1 191.1067 -0.07
  195.0803 C14H11O+ 1 195.0804 -0.75
  197.0598 C13H9O2+ 1 197.0597 0.5
  198.0674 C13H10O2+ 1 198.0675 -0.57
  201.091 C13H13O2+ 1 201.091 0
  203.0698 C12H11O3+ 1 203.0703 -2.22
  203.1064 C13H15O2+ 1 203.1067 -1.29
  211.0754 C14H11O2+ 1 211.0754 0.04
  213.0909 C14H13O2+ 1 213.091 -0.56
  214.0625 C13H10O3+ 1 214.0624 0.46
  215.07 C13H11O3+ 1 215.0703 -1.4
  219.1014 C13H15O3+ 1 219.1016 -0.68
  225.0544 C14H9O3+ 1 225.0546 -1
  229.0858 C14H13O3+ 1 229.0859 -0.49
  231.1015 C14H15O3+ 1 231.1016 -0.4
  239.07 C15H11O3+ 1 239.0703 -1.03
  242.0567 C14H10O4+ 1 242.0574 -2.66
  247.0962 C14H15O4+ 1 247.0965 -1.31
  257.0806 C15H13O4+ 1 257.0808 -0.92
  275.0913 C15H15O5+ 1 275.0914 -0.21
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  169.0646 7510.3 6
  171.0803 3500.7 3
  179.0342 5522 5
  181.0648 5532.5 5
  183.0804 6895.8 6
  187.0753 5928.4 5
  188.0836 4293.6 3
  189.0904 5749.8 5
  191.1066 21312.9 19
  195.0803 7033.8 6
  197.0598 22910.2 21
  198.0674 30038.4 27
  201.091 90436.9 84
  203.0698 7139.1 6
  203.1064 30385.4 28
  211.0754 32159.3 29
  213.0909 72083.6 67
  214.0625 4910.2 4
  215.07 17211.5 16
  219.1014 19556.7 18
  225.0544 20294.9 18
  229.0858 290566.2 270
  231.1015 54889.6 51
  239.07 241500.8 224
  242.0567 4559 4
  247.0962 19982.6 18
  257.0806 1073790.9 999
  275.0913 44558.5 41
//