ACCESSION: MSBNK-RIKEN-PR302124
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$SPLASH: splash10-000i-0492000000-7b079ca5c573d2ad587f
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  71.0429 13.0 13
  85.01527 25.0 25
  85.02768 92.0 92
  85.0337 21.0 21
  121.06364 17.0 17
  129.05003 33.0 33
  129.05968 28.0 28
  135.08508 31.0 31
  146.13786 20.0 20
  147.06671 21.0 21
  153.0062 17.0 17
  153.01917 254.0 254
  161.05925 40.0 40
  177.01697 23.0 23
  179.03142 19.0 19
  179.0394 13.0 13
  191.04053 18.0 18
  194.9984 23.0 23
  195.02713 115.0 115
  196.03336 77.0 77
  219.01396 16.0 16
  219.03519 64.0 64
  245.04388 49.0 49
  261.00607 27.0 27
  261.03128 16.0 16
  263.05002 139.0 139
  263.06577 16.0 16
  264.04544 20.0 20
  264.06204 13.0 13
  281.06216 17.0 17
  282.0639 26.0 26
  287.09085 1000.0 999
  288.09161 28.0 28
  288.10699 16.0 16
  289.10507 26.0 26
  299.05701 27.0 27
  299.08292 43.0 43
  300.095 39.0 39
  305.07339 20.0 20
  311.08621 36.0 36
  313.09924 29.0 29
  329.10281 43.0 43
  329.77454 16.0 16
  339.07144 16.0 16
  353.0976 70.0 70
  353.11102 26.0 26
  354.10153 14.0 14
  359.07339 23.0 23
  363.07797 30.0 30
  379.10815 15.0 15
  379.12793 40.0 40
  395.13177 14.0 14
  397.13397 13.0 13
  398.08087 40.0 40
  415.12769 32.0 32
  446.12463 24.0 24
  494.6723 15.0 15
//