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MassBank Record: PR306793

isorhamnetin-3-glucoside-4'-glucoside (Isorhamnetin 3,4'-diglucoside); LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR306793
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-SA NC
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$SPLASH: splash10-02vi-0009500000-ea9b40fa5bf4efb8113d
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  151.00237 15.0 15
  175.00044 11.0 11
  233.40164 5.0 5
  255.09926 5.0 5
  258.6571 6.0 6
  277.89734 5.0 5
  284.01968 6.0 6
  285.05197 5.0 5
  290.052 5.0 5
  299.01804 30.0 30
  299.05023 19.0 19
  300.07043 5.0 5
  311.04303 9.0 9
  313.03403 570.0 569
  314.03842 297.0 297
  315.04941 1000.0 999
  316.05035 188.0 188
  316.07883 5.0 5
  317.04666 10.0 10
  327.05478 14.0 14
  328.05554 14.0 14
  330.05334 8.0 8
  331.06873 5.0 5
  333.31158 14.0 14
  337.07172 6.0 6
  338.07608 11.0 11
  340.05585 8.0 8
  353.05673 6.0 6
  353.07001 6.0 6
  357.05435 66.0 66
  358.05716 14.0 14
  359.08975 5.0 5
  369.07748 7.0 7
  381.0459 13.0 13
  382.05161 6.0 6
  427.7753 5.0 5
  461.07724 43.0 43
  462.1008 5.0 5
  463.07483 7.0 7
  465.73016 6.0 6
  476.09195 424.0 424
  477.09988 597.0 596
  477.15598 6.0 6
  478.06149 11.0 11
  478.10944 162.0 162
  479.10297 45.0 45
  499.10056 6.0 6
  519.10846 9.0 9
//

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