MassBank Record: MSBNK-RIKEN-PR306676
ACCESSION: MSBNK-RIKEN-PR306676
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: splash10-0w29-0019802000-f34e2be3e922ed553e3e
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
150.99739 30.0 30
151.00446 30.0 30
169.00725 6.0 6
178.99457 13.0 13
179.00365 22.0 22
180.00398 10.0 10
255.03043 17.0 17
271.01352 7.0 7
271.02682 30.0 30
272.0181 5.0 5
284.02969 7.0 7
299.01663 83.0 83
299.02655 33.0 33
300.02625 417.0 417
300.93472 6.0 6
301.03452 769.0 768
302.02524 21.0 21
302.03958 117.0 117
303.03351 20.0 20
303.05392 15.0 15
342.05429 13.0 13
414.88647 5.0 5
462.09412 11.0 11
463.08536 1000.0 999
463.13507 10.0 10
464.0903 252.0 252
465.09555 27.0 27
625.14233 407.0 407
625.18317 11.0 11
//