ACCESSION: MSBNK-RIKEN-PR306632
RECORD_TITLE: isorhamnetin-3-O-glucoside; 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$NAME: isorhamnetin-3-O-glucoside
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C₂₂H₂₂O₁₂
CH$EXACT_MASS: 478.406
CH$SMILES: COC1=C(O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1
CH$IUPAC: InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3
CH$LINK: INCHIKEY CQLRUIIRRZYHHS-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 4.377133
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 477.10384964783

PK$SPLASH: splash10-006x-0290000000-e38a02ff3f1db09b28f6
PK$NUM_PEAK: 147
PK$PEAK: m/z int. rel.int.
  63.02068 7.0 7
  75.79998 7.0 7
  79.01838 6.0 6
  83.01051 6.0 6
  107.0108 7.0 7
  107.01768 9.0 9
  108.02208 7.0 7
  109.02229 5.0 5
  120.01928 6.0 6
  121.83493 6.0 6
  123.00299 14.0 14
  124.01648 7.0 7
  127.04356 5.0 5
  130.04456 6.0 6
  131.04843 14.0 14
  133.02545 31.0 31
  135.00325 14.0 14
  139.0515 7.0 7
  143.04718 69.0 69
  145.01672 7.0 7
  145.0287 6.0 6
  146.03276 6.0 6
  147.00594 13.0 13
  147.03073 8.0 8
  147.04762 6.0 6
  151.00131 103.0 103
  153.03717 15.0 15
  154.03568 5.0 5
  155.04416 6.0 6
  157.02577 50.0 50
  157.12752 9.0 9
  159.04926 12.0 12
  161.99979 8.0 8
  162.99336 7.0 7
  163.00122 9.0 9
  164.01192 11.0 11
  167.0473 8.0 8
  169.02393 8.0 8
  169.02962 15.0 15
  170.0367 17.0 17
  171.04082 75.0 75
  172.01633 6.0 6
  172.0408 16.0 16
  173.02426 44.0 44
  175.00192 6.0 6
  175.03404 24.0 24
  175.04539 12.0 12
  176.03497 12.0 12
  178.99477 6.0 6
  181.02251 14.0 14
  182.04118 20.0 20
  182.17152 7.0 7
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  183.04977 10.0 10
  185.02196 35.0 35
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  187.04054 50.0 50
  188.00423 7.0 7
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  200.00603 7.0 7
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  242.02008 691.0 690
  242.75082 6.0 6
  243.02873 1000.0 999
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  257.03934 57.0 57
  257.05161 50.0 50
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  260.0451 7.0 7
  270.01657 356.0 356
  270.23145 6.0 6
  271.0235 760.0 759
  272.0274 160.0 160
  273.02725 6.0 6
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  299.02371 65.0 65
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//