ACCESSION: MSBNK-RIKEN-PR306752
RECORD_TITLE: isorhamnetin-3-glucoside-4'-glucoside (Isorhamnetin 3,4'-diglucoside); 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$NAME: isorhamnetin-3-glucoside-4'-glucoside (Isorhamnetin 3,4'-diglucoside)
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C₂₈H₃₂O₁₇
CH$EXACT_MASS: 640.547
CH$SMILES: COC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1
CH$IUPAC: InChI=1S/C28H32O17/c1-40-13-4-9(2-3-12(13)42-27-23(38)21(36)18(33)15(7-29)43-27)25-26(20(35)17-11(32)5-10(31)6-14(17)41-25)45-28-24(39)22(37)19(34)16(8-30)44-28/h2-6,15-16,18-19,21-24,27-34,36-39H,7-8H2,1H3
CH$LINK: INCHIKEY VKVBSQRURLRCHO-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 3.229367
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 639.1566731

PK$SPLASH: splash10-002r-0009708000-6c8de330d10e3d5e32b4
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  151.00197 17.0 17
  157.68648 7.0 7
  178.99442 8.0 8
  225.42592 8.0 8
  298.01834 7.0 7
  299.0231 31.0 31
  300.02521 35.0 35
  311.05536 9.0 9
  313.03293 308.0 308
  314.03409 56.0 56
  314.04459 53.0 53
  315.05124 475.0 475
  316.03726 10.0 10
  316.0549 82.0 82
  317.06668 7.0 7
  317.20728 6.0 6
  329.05963 7.0 7
  329.07608 6.0 6
  357.06485 25.0 25
  372.88147 6.0 6
  380.05185 6.0 6
  381.06284 8.0 8
  399.05881 6.0 6
  423.71252 10.0 10
  445.09259 5.0 5
  461.05692 16.0 16
  461.08749 7.0 7
  476.09827 110.0 110
  476.13037 9.0 9
  477.10553 543.0 542
  478.10596 87.0 87
  478.11893 44.0 44
  479.10529 25.0 25
  491.1308 6.0 6
  501.10098 8.0 8
  519.0871 5.0 5
  519.10645 21.0 21
  519.12689 14.0 14
  557.85541 6.0 6
  639.1582 1000.0 999
  639.19867 19.0 19
//