ACCESSION: MSBNK-RIKEN-PR308780
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$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 639.19306

PK$SPLASH: splash10-0006-0030090000-b5e160ac5560abe2627a
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  101.01775 23.0 4
  117.70683 34.0 6
  120.77866 27.0 5
  121.59756 18.0 3
  136.95247 18.0 3
  151.02617 19.0 3
  163.05353 43.0 7
  201.04628 31.0 5
  241.08 86.0 15
  242.07942 23.0 4
  243.09024 20.0 3
  265.07892 18.0 3
  267.06274 21.0 4
  269.05396 23.0 4
  271.0538 21.0 4
  272.83087 30.0 5
  282.48956 22.0 4
  284.06494 27.0 5
  285.04544 28.0 5
  285.07623 2496.0 430
  286.07306 265.0 46
  286.08365 343.0 59
  287.07925 54.0 9
  293.47308 21.0 4
  299.0929 27.0 5
  308.9465 27.0 5
  309.0654 19.0 3
  309.07526 56.0 10
  309.09027 20.0 3
  325.29504 24.0 4
  327.086 214.0 37
  328.08838 21.0 4
  333.37766 19.0 3
  342.10516 26.0 4
  342.80066 19.0 3
  356.09009 26.0 4
  369.08997 20.0 3
  369.10251 21.0 4
  388.10608 18.0 3
  420.23868 24.0 4
  423.90698 18.0 3
  431.15543 18.0 3
  447.13925 25.0 4
  473.13315 54.0 9
  473.1478 113.0 19
  473.17621 19.0 3
  474.14359 63.0 11
  592.69604 20.0 3
  593.18738 5795.0 999
  593.23383 39.0 7
  593.56244 18.0 3
  593.69183 18.0 3
  594.19086 1886.0 325
  594.25238 19.0 3
  595.19794 413.0 71
  596.19232 49.0 8
  639.17578 53.0 9
  639.20117 265.0 46
//