ACCESSION: MSBNK-Eawag-EQ01101856
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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 50-635
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: splash10-06si-9870000000-d9d732578a20e4e1bb05
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0239 C5H3- 1 63.024 -1.64
  65.0032 C4HO- 1 65.0033 -1.94
  83.0138 C4H3O2- 1 83.0139 -0.09
  107.0139 C6H3O2- 1 107.0139 0
  123.0087 C6H3O3- 1 123.0088 -0.86
  133.0295 C8H5O2- 1 133.0295 -0.25
  148.0167 C8H4O3- 1 148.0166 0.54
  149.9959 C7H2O4- 1 149.9959 0.58
  151.0035 C7H3O4- 1 151.0037 -1.2
  155.0502 C11H7O- 1 155.0502 -0.07
  167.0503 C12H7O- 1 167.0502 0.65
  174.0323 C10H6O3- 1 174.0322 0.52
  183.0451 C12H7O2- 1 183.0452 -0.37
  185.0248 C11H5O3- 1 185.0244 2.11
  200.0477 C12H8O3- 1 200.0479 -0.76
  210.0325 C13H6O3- 1 210.0322 1
  211.04 C13H7O3- 1 211.0401 -0.14
  227.0348 C13H7O4- 1 227.035 -0.6
  239.0349 C14H7O4- 1 239.035 -0.44
  255.0299 C14H7O5- 1 255.0299 -0.09
  256.0378 C14H8O5- 1 256.0377 0.46
  284.0326 C15H8O6- 1 284.0326 -0.16
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  63.0239 4263524.5 999
  65.0032 2394043.2 560
  83.0138 2316536.2 542
  107.0139 2956965.2 692
  123.0087 211482.3 49
  133.0295 1689299.4 395
  148.0167 327690 76
  149.9959 209625.5 49
  151.0035 1630289.2 381
  155.0502 234987 55
  167.0503 135789.2 31
  174.0323 119469.4 27
  183.0451 1043132.2 244
  185.0248 202949.2 47
  200.0477 249993.4 58
  210.0325 87375.2 20
  211.04 1084600 254
  227.0348 2202104 515
  239.0349 345644.8 80
  255.0299 1397312.6 327
  256.0378 719599.3 168
  284.0326 1745481.6 408
//
