ACCESSION: MSBNK-HBM4EU-HB003736
RECORD_TITLE: (R)Semixanthomegnin; 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 80

CH$NAME: (R)Semixanthomegnin
CH$NAME: (3R)-3-Methyl-7-methoxy-10-hydroxy-3,4-dihydro-1H-naphtho[2,3-c]pyran-1,6,9-trione
CH$NAME: (3R)-10-hydroxy-7-methoxy-3-methyl-3,4-dihydrobenzo[g]isochromene-1,6,9-trione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₂O₆
CH$EXACT_MASS: 288.0634
CH$SMILES: C[C@@H]1CC2=C(C(=C3C(=C2)C(=O)C(=CC3=O)OC)O)C(=O)O1
CH$IUPAC: InChI=1S/C15H12O6/c1-6-3-7-4-8-12(14(18)11(7)15(19)21-6)9(16)5-10(20-2)13(8)17/h4-6,18H,3H2,1-2H3/t6-/m1/s1
CH$LINK: CAS 23820-80-6
CH$LINK: PUBCHEM CID:11312257
CH$LINK: INCHIKEY YPJWDOQDLYENRC-ZCFIWIBFSA-N
CH$LINK: CHEMSPIDER 9487225

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 13.340 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$FOCUSED_ION: BASE_PEAK 289.0701
MS$FOCUSED_ION: PRECURSOR_M/Z 289.0707
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4657255.925293
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$SPLASH: splash10-00r6-0190000000-cdc2aad42204764a51fc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  128.0617 C10H8+ 1 128.0621 -2.57
  159.0435 C10H7O2+ 1 159.0441 -3.29
  169.0654 C12H9O+ 1 169.0648 3.48
  187.0385 C11H7O3+ 1 187.039 -2.7
  197.0596 C13H9O2+ 1 197.0597 -0.51
  200.0464 C12H8O3+ 1 200.0468 -2.03
  201.0544 C12H9O3+ 1 201.0546 -1.18
  211.0386 C13H7O3+ 1 211.039 -1.73
  215.07 C13H11O3+ 1 215.0703 -1.47
  228.0412 C13H8O4+ 1 228.0417 -2.41
  243.0647 C14H11O4+ 1 243.0652 -1.88
  271.0594 C15H11O5+ 1 271.0601 -2.74
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  128.0617 3067.4 23
  159.0435 36112.4 277
  169.0654 4744.1 36
  187.0385 14335 110
  197.0596 8975.7 69
  200.0464 8226 63
  201.0544 4734.3 36
  211.0386 15174 116
  215.07 74776.8 575
  228.0412 12505.4 96
  243.0647 129890.9 999
  271.0594 81914.9 630
//