ACCESSION: MSBNK-HBM4EU-HB003219
RECORD_TITLE: Rugulosin; 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 77

CH$NAME: Rugulosin
CH$NAME: 8,10,14,23,25,28-hexahydroxy-6,21-dimethyloctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4(9),5,7,10,19(24),20,22,25-octaene-3,12,18,27-tetrone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₃₀H₂₂O₁₀
CH$EXACT_MASS: 542.12130
CH$SMILES: CC1=CC2=C(C(=C1)O)C(=C3C(=O)C4C(C5C3(C2=O)C6C(C5C47C(=C(C8=C(C7=O)C=C(C=C8O)C)O)C6=O)O)O)O
CH$IUPAC: InChI=1S/C30H22O10/c1-7-3-9-13(11(31)5-7)21(33)17-25(37)20-23(35)15-16-24(36)19(29(15,17)27(9)39)26(38)18-22(34)14-10(28(40)30(16,18)20)4-8(2)6-12(14)32/h3-6,15-16,19-20,23-24,31-36H,1-2H3
CH$LINK: CAS 23537-16-8
CH$LINK: CHEBI 80712
CH$LINK: PUBCHEM CID:62769
CH$LINK: INCHIKEY QFDPVUTXKUGISP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 56511

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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 22.404 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$FOCUSED_ION: BASE_PEAK 541.1152
MS$FOCUSED_ION: PRECURSOR_M/Z 541.114
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10642718.87939
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$SPLASH: splash10-014i-0090000000-b878fdaacea917bb4414
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  253.0506 C15H9O4- 1 253.0506 0.05
  269.0454 C15H9O5- 1 269.0455 -0.61
  271.0609 C15H11O5- 1 271.0612 -1.24
  471.109 C27H19O8- 1 471.1085 1
  541.1149 C30H21O10- 1 541.114 1.61
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  253.0506 41565.4 40
  269.0454 1036379.6 999
  271.0609 191851.5 184
  471.109 38165.2 36
  541.1149 18570.7 17
//