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MassBank Record: MSBNK-RIKEN-PR306688

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: MSBNK-RIKEN-PR306688
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-NC-SA
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$SPLASH: splash10-0uk9-0494000000-47d2c9ac55e4981774c3
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  76.82334 8.0 8
  83.01225 11.0 11
  107.01169 8.0 8
  109.02786 14.0 14
  111.00578 10.0 10
  121.02749 79.0 79
  122.02996 10.0 10
  123.00424 11.0 11
  129.06195 12.0 12
  135.00548 8.0 8
  135.01439 7.0 7
  136.01421 8.0 8
  147.00266 10.0 10
  148.01646 17.0 17
  150.03308 8.0 8
  150.96895 8.0 8
  151.00252 615.0 614
  152.00276 8.0 8
  152.0103 15.0 15
  153.01694 10.0 10
  161.05402 7.0 7
  163.00026 19.0 19
  164.00648 8.0 8
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  165.01486 9.0 9
  174.02876 14.0 14
  178.99025 70.0 70
  178.99992 181.0 181
  179.99191 7.0 7
  180.00172 27.0 27
  182.04999 17.0 17
  185.05754 11.0 11
  189.05649 15.0 15
  190.99629 17.0 17
  191.01009 11.0 11
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  194.01825 8.0 8
  196.64516 10.0 10
  200.04166 13.0 13
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  205.05132 14.0 14
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  212.0408 17.0 17
  214.02322 32.0 32
  214.52679 7.0 7
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  228.03537 30.0 30
  243.01855 16.0 16
  243.03317 98.0 98
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  244.03583 39.0 39
  244.05795 11.0 11
  245.02826 16.0 16
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  254.0287 15.0 15
  255.02846 285.0 285
  255.03604 110.0 110
  256.02463 26.0 26
  256.03687 28.0 28
  257.02936 7.0 7
  270.0152 9.0 9
  271.02475 1000.0 999
  271.52786 11.0 11
  272.02722 202.0 202
  273.03497 23.0 23
  273.04663 9.0 9
  282.69699 8.0 8
  283.02768 8.0 8
  284.0332 8.0 8
  299.01761 354.0 354
  300.02664 746.0 745
  300.04196 108.0 108
  301.03415 465.0 465
  301.05582 22.0 22
  302.03629 26.0 26
  303.03122 7.0 7
  303.09344 7.0 7
//

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