ACCESSION: MSBNK-HBM4EU-HB003237
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: 288.06339
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 NEGATIVE
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 13.339 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$FOCUSED_ION: BASE_PEAK 287.0549
MS$FOCUSED_ION: PRECURSOR_M/Z 287.0561
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5041034.071289
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$SPLASH: splash10-0006-0090000000-f35ab5e37635623a5144
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  200.0472 C12H8O3- 1 200.0479 -3.54
  244.0367 C13H8O5- 1 244.0377 -4.28
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  200.0472 23190.5 409
  244.0367 56590.2 999
//