ACCESSION: MSBNK-Eawag-EQ01101857
RECORD_TITLE: Diosmin; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-635
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 5.105 min
MS$FOCUSED_ION: BASE_PEAK 607.167
MS$FOCUSED_ION: PRECURSOR_M/Z 607.1668
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 119824329.38
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: splash10-02u0-9300000000-d12b3971ab64c4fec329
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.024 C5H3- 1 63.024 -1.03
  65.0032 C4HO- 1 65.0033 -1.23
  83.0139 C4H3O2- 1 83.0139 0.56
  107.0139 C6H3O2- 1 107.0139 0.22
  132.0216 C8H4O2- 1 132.0217 -0.27
  133.0295 C8H5O2- 1 133.0295 0.09
  155.0503 C11H7O- 1 155.0502 0.23
  157.0298 C10H5O2- 1 157.0295 1.93
  171.0453 C11H7O2- 1 171.0452 0.99
  182.0378 C12H6O2- 1 182.0373 2.38
  183.0451 C12H7O2- 1 183.0452 -0.12
  187.0402 C11H7O3- 1 187.0401 0.48
  199.0399 C12H7O3- 1 199.0401 -0.63
  211.0397 C13H7O3- 1 211.0401 -1.81
  227.0346 C13H7O4- 1 227.035 -1.47
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  63.024 4734556.5 988
  65.0032 4785177.5 999
  83.0139 1288807 269
  107.0139 589500.4 123
  132.0216 638121.8 133
  133.0295 1617302 337
  155.0503 252973 52
  157.0298 178355.6 37
  171.0453 365751.9 76
  182.0378 242214.9 50
  183.0451 494868.5 103
  187.0402 130117.5 27
  199.0399 230413.7 48
  211.0397 262500.3 54
  227.0346 342770.8 71
//
