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MassBank Record: PR306719

Quercetin-3,4'-O-di-beta-glucoside; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR306719
RECORD_TITLE: Quercetin-3,4'-O-di-beta-glucoside; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA

CH$NAME: Quercetin-3,4'-O-di-beta-glucoside
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C27H30O17
CH$EXACT_MASS: 626.52
CH$SMILES: OCC1OC(OC2=C(O)C=C(C=C2)C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-2-1-8(3-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2
CH$LINK: INCHIKEY RPVIQWDFJPYNJM-UHFFFAOYSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.512883
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 625.14102304783

PK$SPLASH: splash10-0uk9-0595000000-d055682fe2e06a227f16
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  63.02102 7.0 7
  83.01305 10.0 10
  107.00858 18.0 18
  107.01458 32.0 32
  108.01566 10.0 10
  111.00865 7.0 7
  112.25757 8.0 8
  121.02889 25.0 25
  122.03409 28.0 28
  124.02229 7.0 7
  125.02269 18.0 18
  143.04797 7.0 7
  148.01306 7.0 7
  149.01544 8.0 8
  149.02853 11.0 11
  151.0022 660.0 659
  152.00444 30.0 30
  152.00969 20.0 20
  152.47285 7.0 7
  153.01529 9.0 9
  159.04051 8.0 8
  163.00261 19.0 19
  163.00955 7.0 7
  164.00566 11.0 11
  164.01436 12.0 12
  173.03922 7.0 7
  175.07158 9.0 9
  178.99881 263.0 263
  181.00027 14.0 14
  183.04053 20.0 20
  185.06467 8.0 8
  186.04091 13.0 13
  187.03217 10.0 10
  187.04294 9.0 9
  189.05692 7.0 7
  189.06517 8.0 8
  192.00102 11.0 11
  201.01715 10.0 10
  201.05046 8.0 8
  205.05728 8.0 8
  211.04063 10.0 10
  212.05336 9.0 9
  214.12198 7.0 7
  215.03496 7.0 7
  216.05455 9.0 9
  217.04921 10.0 10
  227.03923 35.0 35
  229.04335 46.0 46
  230.04211 8.0 8
  235.03979 9.0 9
  239.04456 7.0 7
  243.02907 87.0 87
  244.02956 40.0 40
  246.05086 7.0 7
  246.06581 10.0 10
  254.02399 32.0 32
  255.02724 358.0 358
  255.0565 7.0 7
  256.03131 46.0 46
  257.03751 17.0 17
  271.02399 1000.0 999
  272.02716 145.0 145
  272.50156 9.0 9
  273.03494 36.0 36
  274.02246 7.0 7
  274.03046 8.0 8
  283.02328 41.0 41
  287.15854 7.0 7
  297.039 8.0 8
  299.02158 278.0 278
  300.02744 929.0 928
  301.03278 414.0 414
  301.06293 9.0 9
  301.22025 10.0 10
  302.03842 48.0 48
  314.04184 8.0 8
  342.87613 9.0 9
  371.06564 7.0 7
  404.36896 7.0 7
  469.52402 7.0 7
//

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