ACCESSION: MSBNK-Eawag-EQ01101855
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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 50-635
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: splash10-001i-1390000000-6af7150b1d484dd308f1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0239 C5H3- 1 63.024 -1.76
  65.0031 C4HO- 1 65.0033 -2.17
  83.0138 C4H3O2- 1 83.0139 -0.45
  107.0138 C6H3O2- 1 107.0139 -0.14
  132.0215 C8H4O2- 1 132.0217 -1.08
  133.0294 C8H5O2- 1 133.0295 -0.48
  134.0373 C8H6O2- 1 134.0373 -0.24
  148.0166 C8H4O3- 1 148.0166 0.23
  151.0035 C7H3O4- 1 151.0037 -0.99
  169.0142 C7H5O5- 1 169.0142 -0.44
  183.0451 C12H7O2- 1 183.0452 -0.29
  184.053 C12H8O2- 1 184.053 0.31
  187.0401 C11H7O3- 1 187.0401 0.4
  188.0479 C11H8O3- 1 188.0479 0.09
  199.0404 C12H7O3- 1 199.0401 1.75
  200.048 C12H8O3- 1 200.0479 0.76
  211.0401 C13H7O3- 1 211.0401 0.36
  227.0349 C13H7O4- 1 227.035 -0.53
  239.0348 C14H7O4- 1 239.035 -0.63
  255.0297 C14H7O5- 1 255.0299 -0.69
  256.0376 C14H8O5- 1 256.0377 -0.5
  283.0246 C15H7O6- 1 283.0248 -0.86
  284.0325 C15H8O6- 1 284.0326 -0.37
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  63.0239 1552504.2 113
  65.0031 790768.9 57
  83.0138 1150619.4 84
  107.0138 2317171.5 169
  132.0215 187693.9 13
  133.0294 830869.6 60
  134.0373 1049448.6 76
  148.0166 486812.9 35
  151.0035 2366939.2 173
  169.0142 419394.2 30
  183.0451 620155.8 45
  184.053 183547.6 13
  187.0401 430659.8 31
  188.0479 183890.6 13
  199.0404 495698.8 36
  200.048 576985.6 42
  211.0401 948450.9 69
  227.0349 2283196.8 167
  239.0348 355662 26
  255.0297 1653475.9 121
  256.0376 2615200.8 191
  283.0246 606043.5 44
  284.0325 13624935 999
//
