ACCESSION: MSBNK-HBM4EU-HB003227
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: 638.16356
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 21.438 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: splash10-004j-1219000000-e81226fec20503a858e1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0267 C3H4O- 1 56.0268 -0.78
97.0295 C5H5O2- 1 97.0295 0.35
137.0244 C7H5O3- 1 137.0244 -0.07
179.035 C9H7O4- 1 179.035 0.33
181.0144 C8H5O5- 1 181.0142 0.87
227.071 C14H11O3- 1 227.0714 -1.76
347.093 C21H15O5- 1 347.0925 1.33
363.0871 C21H15O6- 1 363.0874 -0.83
379.1189 C22H19O6- 1 379.1187 0.61
381.0962 C21H17O7- 1 381.098 -4.68
391.0828 C22H15O7- 1 391.0823 1.24
423.1081 C23H19O8- 1 423.1085 -1.16
533.146 C29H25O10- 1 533.1453 1.25
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
56.0267 2584.5 100
97.0295 11309.7 439
137.0244 8693.3 337
179.035 12773.7 495
181.0144 4195 162
227.071 12479 484
347.093 25731.3 999
363.0871 21597.3 838
379.1189 20811.4 807
381.0962 5672.5 220
391.0828 5882.3 228
423.1081 6837.2 265
533.146 3470.4 134
//
