ACCESSION: MSBNK-RIKEN-PR306486
RECORD_TITLE: Quercetin-3-O-galactoside; 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$NAME: Quercetin-3-O-galactoside
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C₂₁H₂₀O₁₂
CH$EXACT_MASS: 464.379
CH$SMILES: OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2
CH$LINK: INCHIKEY OVSQVDMCBVZWGM-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 3.986217
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 463.08819964783

PK$SPLASH: splash10-00di-0390000000-154134c323aedb32537e
PK$NUM_PEAK: 132
PK$PEAK: m/z int. rel.int.
  63.02007 5.0 5
  83.01281 7.0 7
  91.01727 12.0 12
  93.03091 8.0 8
  94.03771 11.0 11
  95.015 6.0 6
  101.04216 6.0 6
  106.00408 7.0 7
  106.49152 5.0 5
  107.01094 85.0 85
  108.01845 94.0 94
  108.99312 8.0 8
  109.0229 5.0 5
  119.01188 15.0 15
  120.01367 6.0 6
  121.01954 11.0 11
  121.02727 16.0 16
  121.03474 5.0 5
  123.00578 12.0 12
  124.01044 14.0 14
  133.02087 7.0 7
  135.00294 23.0 23
  135.00998 7.0 7
  136.01714 7.0 7
  136.30688 5.0 5
  137.01344 7.0 7
  137.03017 6.0 6
  142.90979 10.0 10
  143.04266 13.0 13
  145.02852 18.0 18
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  148.00681 16.0 16
  148.01712 62.0 62
  150.01927 7.0 7
  151.00296 31.0 31
  151.02122 6.0 6
  152.00784 19.0 19
  153.03856 10.0 10
  154.0421 8.0 8
  155.04353 22.0 22
  155.05611 7.0 7
  157.0224 5.0 5
  159.04359 5.0 5
  159.0537 9.0 9
  161.05992 12.0 12
  162.03641 7.0 7
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  164.00514 9.0 9
  169.03104 7.0 7
  170.03539 5.0 5
  171.03842 6.0 6
  171.0477 16.0 16
  171.05446 13.0 13
  172.05054 26.0 26
  173.02373 13.0 13
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  182.02934 6.0 6
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  241.0105 60.0 60
  242.01094 12.0 12
  242.0204 40.0 40
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  245.02689 7.0 7
  254.01747 21.0 21
  254.03062 10.0 10
  255.0296 301.0 301
  256.03067 56.0 56
  257.04013 18.0 18
  258.01578 7.0 7
  271.02496 1000.0 999
  271.75961 5.0 5
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  300.00272 7.0 7
  300.02213 11.0 11
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  301.03043 5.0 5
//