ACCESSION: MSBNK-RIKEN-PR308778
RECORD_TITLE: isosakuranetin-7-O-neohesperidoside; 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: Annotation level-1

CH$NAME: isosakuranetin-7-O-neohesperidoside
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C₂₈H₃₄O₁₄
CH$EXACT_MASS: 594.566
CH$SMILES: COC1=CC=C(C=C1)C1CC(=O)C2=C(O1)C=C(OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O)C=C2O
CH$IUPAC: InChI=1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3
CH$LINK: INCHIKEY NLAWPKPYBMEWIR-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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 5.42
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 593.18758

PK$SPLASH: splash10-000l-0091060000-c702ddb0728a8a935b6b
PK$NUM_PEAK: 106
PK$PEAK: m/z int. rel.int.
  62.88587 19.0 2
  83.60101 23.0 3
  89.02218 19.0 2
  101.02483 27.0 3
  102.03164 35.0 4
  103.03738 30.0 4
  111.04865 20.0 3
  121.9973 19.0 2
  129.01611 30.0 4
  129.715 26.0 3
  133.02747 33.0 4
  145.04526 22.0 3
  145.06273 27.0 3
  151.00284 163.0 21
  160.04637 25.0 3
  160.79578 18.0 2
  164.01111 96.0 12
  166.01582 34.0 4
  175.06975 20.0 3
  175.07951 48.0 6
  177.00769 20.0 3
  186.02682 28.0 4
  197.06195 25.0 3
  201.04817 20.0 3
  201.05984 18.0 2
  207.24878 30.0 4
  217.08449 102.0 13
  224.04785 21.0 3
  225.76804 21.0 3
  226.06699 23.0 3
  228.02721 19.0 2
  238.05746 33.0 4
  241.04301 41.0 5
  241.0818 236.0 30
  241.09747 37.0 5
  242.08153 33.0 4
  242.08882 31.0 4
  243.05678 22.0 3
  256.07498 45.0 6
  266.06451 26.0 3
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  270.04529 108.0 14
  270.05359 329.0 42
  271.0611 75.0 10
  276.16425 18.0 2
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  283.05212 20.0 3
  283.064 23.0 3
  284.78696 27.0 3
  285.03229 25.0 3
  285.07578 7622.0 970
  285.30573 19.0 2
  286.07947 1438.0 183
  287.07468 90.0 11
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  473.15082 210.0 27
  510.09216 18.0 2
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  593.0932 18.0 2
  593.11438 26.0 3
  593.18768 7848.0 999
  593.23761 39.0 5
//