ACCESSION: MSBNK-HBM4EU-HB003722
RECORD_TITLE: Rugulotrosin A; LC-ESI-ITFT; MS2; CE: 40%; 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 78

CH$NAME: Rugulotrosin A
CH$NAME: CID 118797325
CH$NAME: methyl 4,8,9-trihydroxy-6-methyl-1-oxo-7-(1,5,9-trihydroxy-10a-methoxycarbonyl-3-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl)-3,4-dihydro-2H-xanthene-4a-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₃₂H₃₀O₁₄
CH$EXACT_MASS: 638.1636
CH$SMILES: CC1=CC2=C(C(=C1C3=C(C4=C(C=C3C)OC5(C(CCC(=O)C5=C4O)O)C(=O)OC)O)O)C(=C6C(=O)CCC(C6(O2)C(=O)OC)O)O
CH$IUPAC: InChI=1S/C32H30O14/c1-11-9-15-21(27(39)23-13(33)5-7-17(35)31(23,45-15)29(41)43-3)25(37)19(11)20-12(2)10-16-22(26(20)38)28(40)24-14(34)6-8-18(36)32(24,46-16)30(42)44-4/h9-10,17-18,35-40H,5-8H2,1-4H3
CH$LINK: CAS 685135-81-3
CH$LINK: PUBCHEM CID:118797325
CH$LINK: INCHIKEY FCBFXINPLHGRFE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 49697297

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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 21.467 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$FOCUSED_ION: BASE_PEAK 639.1717
MS$FOCUSED_ION: PRECURSOR_M/Z 639.1708
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3738658.87207
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$SPLASH: splash10-066r-0900100000-fe66d79707cd4bed94e9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  109.0285 C6H5O2+ 1 109.0284 0.54
  137.0233 C7H5O3+ 1 137.0233 -0.07
  141.0545 C7H9O3+ 1 141.0546 -0.92
  155.0342 C7H7O4+ 1 155.0339 2.18
  169.0496 C8H9O4+ 1 169.0495 0.67
  179.0338 C9H7O4+ 1 179.0339 -0.35
  365.1026 C21H17O6+ 1 365.102 1.74
  391.0822 C22H15O7+ 1 391.0812 2.36
  469.1125 C24H21O10+ 1 469.1129 -0.92
  502.1254 C28H22O9+ 1 502.1258 -0.89
  579.1498 C30H27O12+ 1 579.1497 0.24
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  109.0285 21777.4 496
  137.0233 20432.7 465
  141.0545 4204 95
  155.0342 9033.6 205
  169.0496 43839.8 999
  179.0338 15995.2 364
  365.1026 2415.5 55
  391.0822 6640 151
  469.1125 14461.6 329
  502.1254 5208.7 118
  579.1498 3418 77
//