MassBank Record: MSBNK-RIKEN-PR310923
ACCESSION: MSBNK-RIKEN-PR310923
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: Annotation level-1
CH$NAME: Quercetin-3,4'-O-di-beta-glucoside
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C27H30O17
CH$EXACT_MASS: 626.52
CH$SMILES: O=C2C(OC1OC(CO)C(O)C(O)C1(O))=C(OC3=CC(O)=CC(O)=C23)C=5C=CC(OC4OC(CO)C(O)C(O)C4(O))=C(O)C=5
CH$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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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 +3.00 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$CHROMATOGRAPHY: RETENTION_TIME 3.54
AC$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$FOCUSED_ION: PRECURSOR_M/Z 627.15558
PK$SPLASH: splash10-0uxr-0009601000-4da0e0e9785dd232c4f5
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
85.0263 64.0 24
127.04202 26.0 10
127.04781 25.0 9
145.03764 22.0 8
145.05161 28.0 11
163.05537 29.0 11
216.1308 27.0 10
247.06325 17.0 6
253.06853 25.0 9
258.04254 20.0 8
302.61819 19.0 7
303.01022 120.0 45
303.0513 2654.0 999
304.02435 42.0 16
304.04865 285.0 107
304.06079 284.0 107
305.04285 21.0 8
305.0538 81.0 30
305.06781 48.0 18
305.45844 19.0 7
305.77072 18.0 7
306.07031 24.0 9
307.00912 17.0 6
310.83533 17.0 6
393.3132 49.0 18
401.07355 22.0 8
412.06458 24.0 9
429.04288 33.0 12
464.98477 21.0 8
465.03329 29.0 11
465.0603 65.0 24
465.09912 1703.0 641
465.20035 27.0 10
466.10907 611.0 230
467.08652 54.0 20
467.11465 77.0 29
468.09613 19.0 7
537.17883 17.0 6
622.3269 30.0 11
627.11255 46.0 17
627.13843 248.0 93
627.16614 198.0 75
//