ACCESSION: MSBNK-RIKEN-PR303672
RECORD_TITLE: Quercetin 3-O-[2''-O-(6'''-O-p-coumaroyl)-b-D-glucopyranosyl]-a-L-rhamnopyranoside; 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$NAME: Quercetin 3-O-[2''-O-(6'''-O-p-coumaroyl)-b-D-glucopyranosyl]-a-L-rhamnopyranoside
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C₃₆H₃₆O₁₈
CH$EXACT_MASS: 756.666
CH$SMILES: CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(OC2OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C1O
CH$IUPAC: InChI=1S/C36H36O18/c1-14-26(43)30(47)34(54-35-31(48)29(46)27(44)23(52-35)13-49-24(42)9-4-15-2-6-17(37)7-3-15)36(50-14)53-33-28(45)25-21(41)11-18(38)12-22(25)51-32(33)16-5-8-19(39)20(40)10-16/h2-12,14,23,26-27,29-31,34-41,43-44,46-48H,13H2,1H3/b9-4+
CH$LINK: INCHIKEY LSMKTLJKBSXMMR-RUDMXATFSA-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 4.672917
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 757.1974408

PK$SPLASH: splash10-0a4j-0924300500-9b2ecdfa2a520850ba0f
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  85.02675 8.0 8
  107.04892 11.0 11
  111.04706 9.0 9
  144.1465 7.0 7
  145.0484 11.0 11
  147.00775 6.0 6
  147.02164 5.0 5
  147.04434 1000.0 999
  148.04764 123.0 123
  149.05128 12.0 12
  149.06538 6.0 6
  151.04462 21.0 21
  160.06358 6.0 6
  161.05688 6.0 6
  165.05583 241.0 241
  169.04712 28.0 28
  169.05663 6.0 6
  211.07086 6.0 6
  213.09967 14.0 14
  215.07159 15.0 15
  231.10237 7.0 7
  237.07234 13.0 13
  239.07123 9.0 9
  255.09514 6.0 6
  257.05536 21.0 21
  257.08252 105.0 105
  258.08578 9.0 9
  273.07135 7.0 7
  275.08484 16.0 16
  291.09073 112.0 112
  292.08908 19.0 19
  293.08984 22.0 22
  293.10376 36.0 36
  303.05066 233.0 233
  304.06018 24.0 24
  309.09644 279.0 279
  310.10117 86.0 86
  311.09515 8.0 8
  327.04184 6.0 6
  327.05661 11.0 11
  341.30899 6.0 6
  345.04227 8.0 8
  345.06329 52.0 52
  346.05978 7.0 7
  369.07156 9.0 9
  395.07315 8.0 8
  401.11856 8.0 8
  401.13336 9.0 9
  402.13882 10.0 10
  413.08954 19.0 19
  414.10257 10.0 10
  419.12613 77.0 77
  419.13913 81.0 81
  420.13281 6.0 6
  420.14917 17.0 17
  421.15121 5.0 5
  431.08456 17.0 17
  431.10373 17.0 17
  437.12601 6.0 6
  437.14359 39.0 39
  437.15823 24.0 24
  438.14093 11.0 11
  449.09518 39.0 39
  449.11343 81.0 81
  450.10284 6.0 6
  450.11865 10.0 10
  451.11987 7.0 7
  453.07523 5.0 5
  455.13797 7.0 7
  455.15979 56.0 56
  456.14691 8.0 8
  456.1615 16.0 16
  457.15268 5.0 5
  608.64819 5.0 5
  636.13312 8.0 8
  647.30493 6.0 6
  653.16003 16.0 16
  654.14874 7.0 7
  740.13879 14.0 14
  757.19904 845.0 844
  757.26807 8.0 8
//