ACCESSION: MSBNK-HBM4EU-HB003226
RECORD_TITLE: Rugulotrosin A; LC-ESI-ITFT; MS2; CE: 50%; 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: 638.16356
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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 21.438 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$FOCUSED_ION: BASE_PEAK 637.1564
MS$FOCUSED_ION: PRECURSOR_M/Z 637.1563
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7712815.808594
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: splash10-004i-0409141000-3af06343a76f99515193
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
97.0294 C5H5O2- 1 97.0295 -1.14
137.0242 C7H5O3- 1 137.0244 -1.63
179.0352 C9H7O4- 1 179.035 1.43
181.0148 C8H5O5- 1 181.0142 3.23
227.0705 C14H11O3- 1 227.0714 -3.7
347.093 C21H15O5- 1 347.0925 1.41
363.0873 C21H15O6- 1 363.0874 -0.41
379.1186 C22H19O6- 1 379.1187 -0.35
381.0965 C21H17O7- 1 381.098 -3.95
391.082 C22H15O7- 1 391.0823 -0.87
423.1074 C23H19O8- 1 423.1085 -2.6
533.143 C29H25O10- 1 533.1453 -4.36
577.1346 C30H25O12- 1 577.1351 -0.89
637.1556 C32H29O14- 1 637.1563 -1.06
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
97.0294 3295.3 235
137.0242 3609.4 258
179.0352 11869.5 849
181.0148 6166 441
227.0705 4402.5 315
347.093 13230.1 947
363.0873 7489.4 536
379.1186 13854 992
381.0965 3978.8 284
391.082 4288.7 307
423.1074 8155.3 583
533.143 6270 448
577.1346 13950.8 999
637.1556 7214.7 516
//
