ACCESSION: MSBNK-RIKEN-PR302792
RECORD_TITLE: Hesperetin-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$NAME: Hesperetin-7-O-neohesperidoside
CH$COMPOUND_CLASS: Flavonoid-7-O-glycosides
CH$FORMULA: C₂₈H₃₄O₁₅
CH$EXACT_MASS: 610.565
CH$SMILES: COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O1
CH$IUPAC: InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
CH$LINK: INCHIKEY ARGKVCXINMKCAZ-UZRWAPQLSA-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 4.589867
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 611.1970468

PK$SPLASH: splash10-0udi-0329000000-1b2947c568145bc76c89
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  71.0509 47.0 47
  84.97197 12.0 12
  85.02636 51.0 51
  85.0324 14.0 14
  111.04134 13.0 13
  127.0384 12.0 12
  129.05453 62.0 62
  147.03954 26.0 26
  147.06085 22.0 22
  152.03624 12.0 12
  153.01352 66.0 66
  154.02592 15.0 15
  177.05167 25.0 25
  177.0587 18.0 18
  179.03737 34.0 34
  195.02222 44.0 44
  195.03427 186.0 186
  196.03493 13.0 13
  196.21272 18.0 18
  197.02713 14.0 14
  198.29576 22.0 22
  207.93779 12.0 12
  213.07359 15.0 15
  219.01662 20.0 20
  219.02583 20.0 20
  219.03493 20.0 20
  221.04869 18.0 18
  237.05078 24.0 24
  243.04578 12.0 12
  245.03676 20.0 20
  250.04974 14.0 14
  261.03979 12.0 12
  263.04608 36.0 36
  263.05771 134.0 134
  267.1962 34.0 34
  297.07657 16.0 16
  299.04355 19.0 19
  303.08765 1000.0 999
  304.07538 14.0 14
  304.09421 163.0 163
  305.06073 18.0 18
  305.09515 12.0 12
  315.0744 36.0 36
  315.08569 39.0 39
  316.08701 18.0 18
  327.08206 55.0 55
  327.10284 25.0 25
  329.06201 16.0 16
  341.05099 21.0 21
  345.09488 46.0 46
  345.11993 19.0 19
  351.0787 15.0 15
  353.11057 11.0 11
  368.14392 17.0 17
  369.08987 27.0 27
  371.08151 23.0 23
  383.05771 16.0 16
  393.10147 13.0 13
  395.07504 16.0 16
  395.12701 29.0 29
  399.10898 17.0 17
  411.10098 11.0 11
  413.10873 17.0 17
  420.12109 28.0 28
  430.11359 15.0 15
  431.13724 25.0 25
  447.13586 11.0 11
  449.12766 17.0 17
  449.14514 12.0 12
  449.16354 15.0 15
  465.13345 19.0 19
//