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MassBank Record: MSBNK-HBM4EU-HB003609

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

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-HBM4EU-HB003609
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: 292.0947
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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 15.043 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$SPLASH: splash10-0a70-0290000000-b3330cc6de0ff5c5d1df
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  157.0651 C11H9O+ 1 157.0648 2.11
  159.0811 C11H11O+ 1 159.0804 4.33
  169.0646 C12H9O+ 1 169.0648 -1.03
  170.0721 C12H10O+ 1 170.0726 -2.9
  171.0441 C11H7O2+ 1 171.0441 0.38
  171.0806 C12H11O+ 1 171.0804 0.69
  173.0964 C12H13O+ 1 173.0961 2.01
  177.0906 C11H13O2+ 1 177.091 -2.53
  179.034 C9H7O4+ 1 179.0339 0.76
  180.0566 C13H8O+ 1 180.057 -1.92
  181.0649 C13H9O+ 1 181.0648 0.54
  183.0803 C13H11O+ 1 183.0804 -0.6
  185.0968 C13H13O+ 1 185.0961 3.65
  186.0671 C12H10O2+ 1 186.0675 -2.12
  187.0757 C12H11O2+ 1 187.0754 1.66
  188.0835 C12H12O2+ 1 188.0832 1.5
  189.0907 C12H13O2+ 1 189.091 -1.64
  190.0624 C11H10O3+ 1 190.0624 -0.12
  191.1066 C12H15O2+ 1 191.1067 -0.31
  195.0801 C14H11O+ 1 195.0804 -2
  196.052 C13H8O2+ 1 196.0519 0.4
  197.0597 C13H9O2+ 1 197.0597 0.11
  198.0676 C13H10O2+ 1 198.0675 0.35
  201.091 C13H13O2+ 1 201.091 0
  203.0703 C12H11O3+ 1 203.0703 0.33
  203.1067 C13H15O2+ 1 203.1067 0.21
  205.086 C12H13O3+ 1 205.0859 0.54
  211.0754 C14H11O2+ 1 211.0754 0.4
  213.091 C14H13O2+ 1 213.091 0.08
  214.0626 C13H10O3+ 1 214.0624 0.82
  215.0702 C13H11O3+ 1 215.0703 -0.4
  219.1019 C13H15O3+ 1 219.1016 1.47
  224.046 C14H8O3+ 1 224.0468 -3.67
  225.0547 C14H9O3+ 1 225.0546 0.16
  229.0858 C14H13O3+ 1 229.0859 -0.56
  231.1015 C14H15O3+ 1 231.1016 -0.47
  239.0701 C15H11O3+ 1 239.0703 -0.52
  242.0571 C14H10O4+ 1 242.0574 -1.08
  247.0957 C14H15O4+ 1 247.0965 -3.35
  257.0807 C15H13O4+ 1 257.0808 -0.57
  275.0904 C15H15O5+ 1 275.0914 -3.54
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  157.0651 4467.3 9
  159.0811 3103.1 6
  169.0646 35363.3 78
  170.0721 4372.3 9
  171.0441 6442.9 14
  171.0806 10109.9 22
  173.0964 7934.8 17
  177.0906 4547.5 10
  179.034 7486.6 16
  180.0566 3986.6 8
  181.0649 8793.9 19
  183.0803 18333 40
  185.0968 8029.7 17
  186.0671 5882.7 13
  187.0757 15419.8 34
  188.0835 10107.1 22
  189.0907 6057.1 13
  190.0624 2023 4
  191.1066 24188.5 53
  195.0801 13870.9 30
  196.052 3562.7 7
  197.0597 51590.9 114
  198.0676 59388.9 131
  201.091 143600.4 318
  203.0703 11908.5 26
  203.1067 13719 30
  205.086 5286.9 11
  211.0754 96728.1 214
  213.091 49864.1 110
  214.0626 19230.2 42
  215.0702 25927.9 57
  219.1019 10176.3 22
  224.046 3318.9 7
  225.0547 36209.8 80
  229.0858 250036.3 554
  231.1015 26065.6 57
  239.0701 236733.1 524
  242.0571 20865.8 46
  247.0957 7701.3 17
  257.0807 450501.3 999
  275.0904 5439.3 12
//

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