ACCESSION: MSBNK-Eawag-EQ01101805
RECORD_TITLE: Diosmin; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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: splash10-0a4r-0090000000-59ed33b26451fe446aef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0493 C4H7O+ 1 71.0491 1.62
  85.0285 C4H5O2+ 1 85.0284 0.77
  153.0183 C7H5O4+ 1 153.0182 0.17
  229.0497 C13H9O4+ 1 229.0495 0.83
  257.0448 C14H9O5+ 1 257.0444 1.55
  258.0524 C14H10O5+ 1 258.0523 0.43
  286.0473 C15H10O6+ 1 286.0472 0.5
  301.0711 C16H13O6+ 1 301.0707 1.51
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  71.0493 557530.8 17
  85.0285 357059.3 11
  153.0183 1640759.4 52
  229.0497 2658163.2 84
  257.0448 1062570 33
  258.0524 31440272 999
  286.0473 18801068 597
  301.0711 1646252.5 52
//
