ACCESSION: MSBNK-HBM4EU-HB003610
RECORD_TITLE: Altenuene; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0np1-0490000000-28ff2d126f3992306953
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  157.0646 C11H9O+ 1 157.0648 -1.19
  159.0803 C11H11O+ 1 159.0804 -0.85
  169.0648 C12H9O+ 1 169.0648 0.24
  170.0726 C12H10O+ 1 170.0726 0.06
  171.0436 C11H7O2+ 1 171.0441 -2.38
  171.0805 C12H11O+ 1 171.0804 0.06
  173.0961 C12H13O+ 1 173.0961 0.16
  177.0917 C11H13O2+ 1 177.091 4.19
  179.034 C9H7O4+ 1 179.0339 0.59
  180.0569 C13H8O+ 1 180.057 -0.57
  181.0649 C13H9O+ 1 181.0648 0.79
  183.0806 C13H11O+ 1 183.0804 0.74
  185.0953 C13H13O+ 1 185.0961 -4.26
  186.0677 C12H10O2+ 1 186.0675 1.08
  187.0754 C12H11O2+ 1 187.0754 0.19
  188.0831 C12H12O2+ 1 188.0832 -0.2
  189.0913 C12H13O2+ 1 189.091 1.43
  190.063 C11H10O3+ 1 190.0624 3.01
  191.1069 C12H15O2+ 1 191.1067 1.05
  195.0804 C14H11O+ 1 195.0804 -0.05
  196.052 C13H8O2+ 1 196.0519 0.79
  197.0598 C13H9O2+ 1 197.0597 0.66
  198.0676 C13H10O2+ 1 198.0675 0.51
  201.0911 C13H13O2+ 1 201.091 0.6
  203.0706 C12H11O3+ 1 203.0703 1.46
  203.1061 C13H15O2+ 1 203.1067 -2.79
  205.0863 C12H13O3+ 1 205.0859 1.66
  211.0756 C14H11O2+ 1 211.0754 1.05
  213.091 C14H13O2+ 1 213.091 -0.21
  214.0626 C13H10O3+ 1 214.0624 0.6
  215.0702 C13H11O3+ 1 215.0703 -0.33
  219.1024 C13H15O3+ 1 219.1016 3.98
  224.0465 C14H8O3+ 1 224.0468 -1.42
  225.0547 C14H9O3+ 1 225.0546 0.22
  229.086 C14H13O3+ 1 229.0859 0.18
  231.1011 C14H15O3+ 1 231.1016 -1.86
  239.0702 C15H11O3+ 1 239.0703 -0.33
  242.0574 C14H10O4+ 1 242.0574 0.3
  257.0808 C15H13O4+ 1 257.0808 -0.09
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  157.0646 8104.2 58
  159.0803 6879.6 49
  169.0648 73572.2 531
  170.0726 13862.9 100
  171.0436 8169.1 59
  171.0805 18344.8 132
  173.0961 12278.1 88
  177.0917 3760.4 27
  179.034 7089.4 51
  180.0569 9992.2 72
  181.0649 17076.7 123
  183.0806 29158.9 210
  185.0953 3385.8 24
  186.0677 18288.8 132
  187.0754 18990.3 137
  188.0831 9636.5 69
  189.0913 4299.4 31
  190.063 2654.1 19
  191.1069 16303 117
  195.0804 16429.7 118
  196.052 16116.3 116
  197.0598 67271.6 485
  198.0676 60321.4 435
  201.0911 138306.1 999
  203.0706 11927.4 86
  203.1061 5516.8 39
  205.0863 4278.3 30
  211.0756 133877.2 967
  213.091 21018.4 151
  214.0626 37329 269
  215.0702 17796.4 128
  219.1024 3779.4 27
  224.0465 9375.5 67
  225.0547 25036.9 180
  229.086 119826.4 865
  231.1011 11596.3 83
  239.0702 130747.8 944
  242.0574 30655.6 221
  257.0808 134665.2 972
//