ACCESSION: MSBNK-Eawag-EQ01101806
RECORD_TITLE: Diosmin; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11018
CH$NAME: Diosmin
CH$NAME: Diosmetin-7-O-rutinoside
CH$NAME: 2-(4-methoxy-3-oxidanyl-phenyl)-7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-chromen-4-one
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C28H32O15
CH$EXACT_MASS: 608.1741203
CH$SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3
CH$LINK: CAS 520-27-4
CH$LINK: CHEBI 176381
CH$LINK: PUBCHEM CID:5281613
CH$LINK: INCHIKEY GZSOSUNBTXMUFQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER GZSOSUNBTXMUFQ-YFAPSIMESA-N
AC$INSTRUMENT: Q Exactive
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-640
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.082 min
MS$FOCUSED_ION: BASE_PEAK 609.1817
MS$FOCUSED_ION: PRECURSOR_M/Z 609.1814
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 197697617.28
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0a4i-0190000000-5c4033c6dc108e4b0f21
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.9971 C3HO2+ 1 68.9971 -0.29
  71.0492 C4H7O+ 1 71.0491 1.51
  78.0462 C6H6+ 1 78.0464 -2.32
  106.0414 C7H6O+ 1 106.0413 1.07
  153.0183 C7H5O4+ 1 153.0182 0.67
  201.0544 C12H9O3+ 1 201.0546 -1.33
  203.0341 C11H7O4+ 1 203.0339 0.95
  213.0544 C13H9O3+ 1 213.0546 -1.14
  229.0497 C13H9O4+ 1 229.0495 0.63
  257.0446 C14H9O5+ 1 257.0444 0.48
  258.0524 C14H10O5+ 1 258.0523 0.43
  286.0474 C15H10O6+ 1 286.0472 0.61
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  68.9971 384853.7 16
  71.0492 408062.3 17
  78.0462 271783 11
  106.0414 290641.2 12
  153.0183 5853364.5 245
  201.0544 484568.4 20
  203.0341 640791.4 26
  213.0544 380229.8 15
  229.0497 7872362 329
  257.0446 3665110.8 153
  258.0524 23858462 999
  286.0474 2636905.5 110
//
