ACCESSION: MSBNK-RIKEN-PR306074
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$SMILES: OC1COC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C1O
CH$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
CH$LINK: INCHIKEY YNMFDPCLPIMRFD-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 3.695633
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 595.13045834783

PK$SPLASH: splash10-00di-0191000000-cdf9091104339e1abd9b
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  65.00178 6.0 6
  106.05915 5.0 5
  107.01072 27.0 27
  108.02178 7.0 7
  109.01939 5.0 5
  109.02513 8.0 8
  109.03119 12.0 12
  119.00961 5.0 5
  121.02299 9.0 9
  121.03167 8.0 8
  123.03438 6.0 6
  123.0486 7.0 7
  136.01054 7.0 7
  139.05423 5.0 5
  147.01382 7.0 7
  148.01817 18.0 18
  151.00365 131.0 131
  152.00897 17.0 17
  163.00298 20.0 20
  164.01109 23.0 23
  170.0368 10.0 10
  174.03601 17.0 17
  178.97087 7.0 7
  178.99855 55.0 55
  183.04482 12.0 12
  189.05304 7.0 7
  192.00214 8.0 8
  197.02721 8.0 8
  198.99197 6.0 6
  199.04265 5.0 5
  201.01399 5.0 5
  202.02452 7.0 7
  203.0206 5.0 5
  211.0304 19.0 19
  211.04546 13.0 13
  212.04765 13.0 13
  215.02789 12.0 12
  216.03604 16.0 16
  216.0482 11.0 11
  226.02016 23.0 23
  226.05075 5.0 5
  227.02766 22.0 22
  227.03586 35.0 35
  227.19473 6.0 6
  229.04277 9.0 9
  230.05013 6.0 6
  230.06595 6.0 6
  231.02766 5.0 5
  239.03526 10.0 10
  241.0117 13.0 13
  243.02823 166.0 166
  244.036 32.0 32
  245.04582 24.0 24
  254.02138 26.0 26
  254.03317 11.0 11
  255.03036 391.0 391
  256.02563 49.0 49
  256.03723 55.0 55
  256.05359 10.0 10
  257.04092 6.0 6
  261.58347 5.0 5
  265.41162 5.0 5
  271.02393 1000.0 999
  272.02847 145.0 145
  272.04993 7.0 7
  273.02167 12.0 12
  273.0351 11.0 11
  299.02066 16.0 16
  300.02686 293.0 293
  301.03134 52.0 52
  302.0322 20.0 20
  411.4115 5.0 5
  447.3569 5.0 5
  595.1311 62.0 62
//