ACCESSION: MSBNK-RIKEN-PR302403
RECORD_TITLE: Quercetin-3-O-vicianoside; 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$NAME: Quercetin-3-O-vicianoside
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C₂₆H₂₈O₁₆
CH$EXACT_MASS: 596.494
CH$SMILES: O[C@H]1CO[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
CH$IUPAC: InChI=1S/C26H28O16/c27-9-4-12(30)16-14(5-9)40-23(8-1-2-10(28)11(29)3-8)24(19(16)34)42-26-22(37)20(35)18(33)15(41-26)7-39-25-21(36)17(32)13(31)6-38-25/h1-5,13,15,17-18,20-22,25-33,35-37H,6-7H2/t13-,15+,17-,18+,20-,21+,22+,25-,26-/m0/s1
CH$LINK: INCHIKEY YNMFDPCLPIMRFD-KSPKLRDJSA-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 3.699367
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 597.1450113

PK$SPLASH: splash10-0udi-0129000000-f8e809c9f42f57113c0e
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  73.02878 76.0 76
  81.03625 14.0 14
  85.02227 12.0 12
  85.03172 14.0 14
  86.02804 21.0 21
  99.04047 38.0 38
  105.03185 14.0 14
  109.02826 11.0 11
  121.02214 10.0 10
  123.04024 17.0 17
  127.04202 18.0 18
  137.01736 14.0 14
  137.02518 17.0 17
  145.04639 18.0 18
  149.03465 17.0 17
  152.03252 10.0 10
  153.00557 12.0 12
  153.01646 63.0 63
  161.06137 13.0 13
  163.03308 20.0 20
  165.02216 11.0 11
  166.01666 22.0 22
  177.67477 17.0 17
  186.80292 14.0 14
  191.03142 14.0 14
  194.01854 18.0 18
  195.02881 20.0 20
  205.05214 19.0 19
  209.617 13.0 13
  209.79807 29.0 29
  229.05212 125.0 125
  229.06068 31.0 31
  230.04147 14.0 14
  247.0565 13.0 13
  251.42458 12.0 12
  255.85495 15.0 15
  257.04208 27.0 27
  257.05231 60.0 60
  257.84763 19.0 19
  273.03448 16.0 16
  274.03583 21.0 21
  275.04904 13.0 13
  275.96368 14.0 14
  285.00336 14.0 14
  285.03918 38.0 38
  286.01984 12.0 12
  286.05484 13.0 13
  289.18793 14.0 14
  303.01401 13.0 13
  303.04678 1000.0 999
  303.05841 403.0 403
  304.01318 10.0 10
  304.0434 86.0 86
  304.05826 227.0 227
  304.07785 24.0 24
  314.65396 13.0 13
  315.04825 22.0 22
  317.03519 10.0 10
  355.07043 11.0 11
  369.02679 13.0 13
//