ACCESSION: MSBNK-RIKEN-PR306027
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$SPLASH: splash10-00di-0191000000-ff10f981c3d19e7cb2df
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  83.01339 6.0 6
  107.01083 18.0 18
  108.0164 16.0 16
  108.02355 5.0 5
  109.02953 9.0 9
  119.01377 8.0 8
  121.02403 11.0 11
  121.03158 13.0 13
  124.01134 8.0 8
  127.05554 5.0 5
  133.02997 6.0 6
  135.00427 22.0 22
  136.00578 6.0 6
  136.0105 13.0 13
  137.02179 9.0 9
  148.01146 10.0 10
  149.02156 15.0 15
  151.00174 118.0 118
  152.005 27.0 27
  152.01448 14.0 14
  153.01724 7.0 7
  158.02968 6.0 6
  161.48778 6.0 6
  163.00264 36.0 36
  164.00473 12.0 12
  164.01237 5.0 5
  171.04362 6.0 6
  173.06575 9.0 9
  178.99371 9.0 9
  179.00087 9.0 9
  179.99388 6.0 6
  183.04385 13.0 13
  185.0213 14.0 14
  190.9817 6.0 6
  191.00137 7.0 7
  192.00189 10.0 10
  192.01334 5.0 5
  200.04765 14.0 14
  202.03392 12.0 12
  203.37411 8.0 8
  211.03616 19.0 19
  211.04706 13.0 13
  212.04416 13.0 13
  215.02434 6.0 6
  215.04517 5.0 5
  226.02916 20.0 20
  227.0311 64.0 64
  227.04758 11.0 11
  228.0477 7.0 7
  229.04723 10.0 10
  230.01323 5.0 5
  235.87239 7.0 7
  239.03421 14.0 14
  240.03813 8.0 8
  242.02135 19.0 19
  243.02821 124.0 124
  244.02812 16.0 16
  244.04225 15.0 15
  245.04005 20.0 20
  246.0424 9.0 9
  251.19141 5.0 5
  253.02135 9.0 9
  254.01598 52.0 52
  255.02765 462.0 462
  256.03152 106.0 106
  256.04919 8.0 8
  256.92599 5.0 5
  257.03003 6.0 6
  257.04141 5.0 5
  271.02371 1000.0 999
  271.14502 5.0 5
  272.02646 168.0 168
  273.01608 7.0 7
  273.03442 11.0 11
  273.04379 8.0 8
  274.04248 7.0 7
  283.0239 9.0 9
  284.02505 11.0 11
  300.02509 258.0 258
  301.0307 85.0 85
  301.04398 20.0 20
  302.02975 9.0 9
//