ACCESSION: MSBNK-RIKEN-PR302149
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$SPLASH: splash10-0udi-1940000000-0958ce0f6d4443b41b99
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  67.01791 111.0 111
  68.02036 57.0 57
  69.03596 87.0 87
  71.04503 45.0 45
  85.02502 31.0 31
  85.03189 35.0 35
  97.02412 50.0 50
  97.02847 31.0 31
  109.05975 47.0 47
  122.06326 29.0 29
  127.04218 78.0 78
  129.05186 43.0 43
  135.0423 151.0 151
  135.08224 38.0 38
  148.05821 61.0 61
  149.02118 128.0 128
  152.99927 36.0 36
  153.00867 285.0 285
  153.01917 1000.0 999
  153.05148 36.0 36
  154.0152 47.0 47
  161.0414 36.0 36
  161.04654 102.0 102
  161.06062 540.0 539
  162.06195 35.0 35
  165.02428 35.0 35
  175.03329 50.0 50
  177.03088 29.0 29
  179.02953 29.0 29
  187.03903 35.0 35
  188.04414 121.0 121
  191.02614 36.0 36
  191.03532 36.0 36
  195.01488 73.0 73
  195.03259 356.0 356
  203.0307 199.0 199
  203.04417 109.0 109
  215.10762 43.0 43
  217.04544 43.0 43
  217.17384 29.0 29
  219.02925 47.0 47
  220.0341 43.0 43
  220.04787 35.0 35
  225.04733 31.0 31
  231.02075 42.0 42
  243.03371 48.0 48
  245.04242 62.0 62
  245.05309 147.0 147
  245.08392 38.0 38
  246.05984 36.0 36
  269.04306 57.0 57
  283.06964 29.0 29
  287.08667 279.0 279
  287.1008 118.0 118
  288.04083 36.0 36
  288.09116 38.0 38
  289.0881 62.0 62
//