ACCESSION: MSBNK-RIKEN-PR302146
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$SPLASH: splash10-000i-1291000000-01f1c42bbb8a175e79a7
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  51.76267 25.0 25
  62.89306 15.0 15
  69.03561 23.0 23
  71.04832 157.0 157
  75.0447 19.0 19
  84.98476 15.0 15
  85.0265 87.0 87
  129.05292 104.0 104
  129.06204 31.0 31
  135.0816 25.0 25
  153.01787 212.0 212
  154.02457 67.0 67
  161.05734 35.0 35
  161.06638 35.0 35
  177.05096 15.0 15
  179.04182 18.0 18
  195.02232 104.0 104
  195.03404 84.0 84
  197.02386 14.0 14
  219.0173 35.0 35
  219.03044 132.0 132
  231.03659 14.0 14
  242.95403 13.0 13
  245.01035 20.0 20
  245.0442 47.0 47
  249.05156 13.0 13
  259.05722 12.0 12
  261.04865 14.0 14
  263.05264 211.0 211
  263.06909 24.0 24
  264.05276 18.0 18
  285.04504 19.0 19
  286.62439 22.0 22
  287.04074 24.0 24
  287.08148 341.0 341
  287.09348 1000.0 999
  288.09158 317.0 317
  288.11261 19.0 19
  290.09592 15.0 15
  291.05914 13.0 13
  297.05188 21.0 21
  299.09357 62.0 62
  300.09875 20.0 20
  311.08145 21.0 21
  311.10529 31.0 31
  323.05823 17.0 17
  323.08212 16.0 16
  327.05698 17.0 17
  329.06894 15.0 15
  329.08362 12.0 12
  329.10089 78.0 78
  330.06717 27.0 27
  353.09479 39.0 39
  353.11328 65.0 65
  354.10669 15.0 15
  365.0874 12.0 12
  379.10959 35.0 35
  379.12955 20.0 20
  385.07431 21.0 21
  395.12927 17.0 17
  397.13272 23.0 23
  398.14462 13.0 13
  415.13919 25.0 25
  419.11371 13.0 13
  446.14459 15.0 15
  525.10529 21.0 21
//