ACCESSION: MSBNK-HBM4EU-HB003744
RECORD_TITLE: Viomellein; LC-ESI-ITFT; MS2; CE: 30%; 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 82

CH$NAME: Viomellein
CH$NAME: VIOMELLEIN
CH$NAME: 8-(9,10-dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-8-yl)-10-hydroxy-7-methoxy-3-methyl-3,4-dihydrobenzo[g]isochromene-1,6,9-trione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₃₀H₂₄O₁₁
CH$EXACT_MASS: 560.1319
CH$SMILES: CC1CC2=CC3=C(C(=C2C(=O)O1)O)C(=O)C(=C(C3=O)OC)C4=C(C5=C(C6=C(CC(OC6=O)C)C=C5C=C4OC)O)O
CH$IUPAC: InChI=1S/C30H24O11/c1-10-5-12-7-14-9-16(38-3)21(25(33)17(14)24(32)18(12)29(36)40-10)22-27(35)20-15(23(31)28(22)39-4)8-13-6-11(2)41-30(37)19(13)26(20)34/h7-11,32-34H,5-6H2,1-4H3
CH$LINK: CAS 55625-78-0
CH$LINK: PUBCHEM CID:41492
CH$LINK: INCHIKEY CKVKZAJXACTIEL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 57575841

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 22.766 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$FOCUSED_ION: BASE_PEAK 219.0177
MS$FOCUSED_ION: PRECURSOR_M/Z 561.1391
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 190161.9101562
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$SPLASH: splash10-0ik9-0050090000-5a2e476b2dbdd40a82d2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  203.1649 C11H23O3+ 1 203.1642 3.42
  561.1381 C30H25O11+ 1 561.1391 -1.77
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  203.1649 1999.9 610
  561.1381 3271 999
//