ACCESSION: MSBNK-HBM4EU-HB003724
RECORD_TITLE: Rugulotrosin A; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 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$SPLASH: splash10-0a4i-0901000000-a3963374763d7f5fe84f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.989 C2O2+ 1 55.9893 -4.72
  109.0284 C6H5O2+ 1 109.0284 -0.3
  137.0235 C7H5O3+ 1 137.0233 1.16
  155.0338 C7H7O4+ 1 155.0339 -0.67
  169.0495 C8H9O4+ 1 169.0495 -0.05
  179.0341 C9H7O4+ 1 179.0339 1.27
  391.0808 C22H15O7+ 1 391.0812 -1.07
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  55.989 3150.4 120
  109.0284 26021.8 999
  137.0235 16773.6 643
  155.0338 14843 569
  169.0495 2320.5 89
  179.0341 4336.2 166
  391.0808 8644.2 331
//