ACCESSION: MSBNK-RIKEN-PR305734
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: registered in RIKEN PlaSMA

CH$NAME: isosakuranetin-7-O-neohesperidoside
CH$COMPOUND_CLASS: Flavonoid-7-O-glycosides
CH$FORMULA: C₂₈H₃₄O₁₄
CH$EXACT_MASS: 594.566
CH$SMILES: COC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1
CH$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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 5.421867
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 639.19305865183

PK$SPLASH: splash10-000i-0091140000-e63720b939b0114e56e8
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  89.02199 6.0 6
  103.03847 12.0 12
  119.0312 5.0 5
  163.05373 6.0 6
  168.29051 6.0 6
  173.28271 7.0 7
  217.08554 8.0 8
  279.12509 5.0 5
  285.07346 1000.0 999
  286.07498 171.0 171
  286.1051 6.0 6
  287.07501 53.0 53
  287.09445 8.0 8
  309.07809 20.0 20
  310.06927 5.0 5
  321.069 5.0 5
  324.08914 10.0 10
  327.08536 100.0 100
  327.21802 6.0 6
  328.0899 16.0 16
  369.08255 8.0 8
  369.09891 6.0 6
  369.11865 7.0 7
  370.1041 5.0 5
  371.11447 7.0 7
  387.11533 28.0 28
  388.09647 8.0 8
  413.11798 6.0 6
  429.11676 22.0 22
  431.11594 10.0 10
  431.13742 14.0 14
  432.13724 17.0 17
  436.87991 6.0 6
  473.13638 45.0 45
  474.15259 22.0 22
  474.28427 6.0 6
  593.18872 468.0 468
  594.17267 62.0 62
  594.19476 56.0 56
  594.2254 7.0 7
  594.55981 5.0 5
  595.18909 32.0 32
  596.20013 5.0 5
//