ACCESSION: MSBNK-RIKEN-PR302121
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$SMILES: COC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O1
CH$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/t11-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
CH$LINK: INCHIKEY NLAWPKPYBMEWIR-SKYQDXIQSA-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 POSITIVE
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 5.41535
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 595.2021322

PK$SPLASH: splash10-000t-0021950000-76ef2445890dc0f07faa
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  97.0332 14.0 14
  147.05885 14.0 14
  167.9431 10.0 10
  173.03888 20.0 20
  281.06644 35.0 35
  287.08963 497.0 497
  288.09119 95.0 95
  289.10251 13.0 13
  295.12509 14.0 14
  329.09494 89.0 89
  329.10339 31.0 31
  330.09869 18.0 18
  396.99197 12.0 12
  397.10428 20.0 20
  397.11996 71.0 71
  397.13766 33.0 33
  398.14886 16.0 16
  413.11987 21.0 21
  414.13135 19.0 19
  415.13925 119.0 119
  416.13776 55.0 55
  416.15552 35.0 35
  417.12567 29.0 29
  417.15662 11.0 11
  431.12473 112.0 112
  431.15045 16.0 16
  432.10391 12.0 12
  432.15369 15.0 15
  433.06985 11.0 11
  433.15045 852.0 851
  434.13849 90.0 90
  434.16052 117.0 117
  435.14688 11.0 11
  435.17169 45.0 45
  445.15353 16.0 16
  449.09766 16.0 16
  449.13904 302.0 302
  449.15939 53.0 53
  450.15088 31.0 31
  450.22379 17.0 17
  451.17899 10.0 10
  473.16046 16.0 16
  474.13477 22.0 22
  475.17728 19.0 19
  482.17899 18.0 18
  491.16562 18.0 18
  492.13727 16.0 16
  497.134 12.0 12
  500.16406 25.0 25
  525.12219 13.0 13
  559.15527 23.0 23
  559.17737 44.0 44
  561.66345 16.0 16
  577.19885 31.0 31
  578.17035 11.0 11
  579.17554 17.0 17
  595.0744 10.0 10
  595.1568 47.0 47
  595.20148 1000.0 999
//