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MassBank Record: 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: 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-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$SPLASH: splash10-0uk9-0494000000-47d2c9ac55e4981774c3
PK$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
  164.9996 7.0 7
  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
  192.00703 11.0 11
  193.00894 14.0 14
  194.01825 8.0 8
  196.64516 10.0 10
  200.04166 13.0 13
  203.03308 11.0 11
  203.04187 8.0 8
  205.05132 14.0 14
  210.02972 12.0 12
  211.04549 14.0 14
  212.0408 17.0 17
  214.02322 32.0 32
  214.52679 7.0 7
  215.0397 8.0 8
  227.03419 10.0 10
  228.03537 30.0 30
  243.01855 16.0 16
  243.03317 98.0 98
  244.02528 10.0 10
  244.03583 39.0 39
  244.05795 11.0 11
  245.02826 16.0 16
  245.05363 17.0 17
  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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