ACCESSION: MSBNK-RIKEN-PR306779
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$SPLASH: splash10-002r-0009707000-bc879d2a7d73aaa7b112
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  125.0275 8.0 8
  226.03227 5.0 5
  259.06604 5.0 5
  271.01334 9.0 9
  274.02191 5.0 5
  284.06558 6.0 6
  287.53448 7.0 7
  300.02585 29.0 29
  300.04318 9.0 9
  301.03448 6.0 6
  311.06012 13.0 13
  312.07056 5.0 5
  313.03323 322.0 322
  313.08087 5.0 5
  314.03 36.0 36
  314.04031 118.0 118
  315.05029 458.0 458
  316.05191 68.0 68
  317.06116 20.0 20
  327.03729 7.0 7
  329.07217 8.0 8
  340.96658 5.0 5
  357.05182 17.0 17
  357.06607 29.0 29
  358.05319 9.0 9
  358.07217 9.0 9
  369.05975 7.0 7
  381.06613 9.0 9
  382.04904 5.0 5
  418.73312 6.0 6
  462.07803 14.0 14
  475.72232 5.0 5
  476.09766 103.0 103
  476.98575 7.0 7
  477.10452 603.0 602
  478.08868 42.0 42
  478.11072 109.0 109
  478.13474 13.0 13
  479.09976 25.0 25
  479.11502 17.0 17
  480.11591 10.0 10
  490.09195 6.0 6
  490.13345 12.0 12
  519.11267 27.0 27
  519.13354 13.0 13
  520.10876 10.0 10
  520.12506 20.0 20
  543.12079 6.0 6
  639.15808 1000.0 999
//