ACCESSION: MSBNK-Eawag-EQ01101807
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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 50-640
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: splash10-0udi-3690000000-65d1385f63ca2a2140f6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0179 C4H3O+ 1 67.0178 1.17
  68.9972 C3HO2+ 1 68.9971 1.14
  78.0464 C6H6+ 1 78.0464 0.32
  106.0414 C7H6O+ 1 106.0413 0.85
  153.0184 C7H5O4+ 1 153.0182 0.87
  171.0289 C7H7O5+ 1 171.0288 0.61
  203.0339 C11H7O4+ 1 203.0339 0.27
  213.0548 C13H9O3+ 1 213.0546 0.94
  229.0497 C13H9O4+ 1 229.0495 0.63
  257.0445 C14H9O5+ 1 257.0444 0.36
  258.0524 C14H10O5+ 1 258.0523 0.67
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  67.0179 1922749.9 179
  68.9972 3391080.5 316
  78.0464 1123820 104
  106.0414 345350.5 32
  153.0184 10715846 999
  171.0289 336184.8 31
  203.0339 5629682.5 524
  213.0548 415486.8 38
  229.0497 5877646 547
  257.0445 2201240 205
  258.0524 1762769.8 164
//
