ACCESSION: MSBNK-RIKEN-PR302959
RECORD_TITLE: Dihydrohesperetin-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$NAME: Dihydrohesperetin-7-O-neohesperidoside
CH$COMPOUND_CLASS: Flavonoid O-glycosides
CH$FORMULA: C₂₈H₃₆O₁₅
CH$EXACT_MASS: 612.581
CH$SMILES: COC1=C(O)C=C(CCC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O)C=C1
CH$IUPAC: InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
CH$LINK: INCHIKEY ITVGXXMINPYUHD-CUVHLRMHSA-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 5.073534
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 613.2126969

PK$SPLASH: splash10-0ik9-0001926000-46941f3aec7e7ef33922
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  179.07126 27.0 27
  180.06834 18.0 18
  193.04982 11.0 11
  220.07233 11.0 11
  245.14946 22.0 22
  283.11368 14.0 14
  289.10547 12.0 12
  305.0369 15.0 15
  305.10336 235.0 235
  306.10913 29.0 29
  307.09369 18.0 18
  326.13135 15.0 15
  329.09814 36.0 36
  347.10873 23.0 23
  348.11566 9.0 9
  372.10519 12.0 12
  374.82214 17.0 17
  397.12234 13.0 13
  415.10419 11.0 11
  415.1203 12.0 12
  415.14883 45.0 45
  433.14209 58.0 58
  433.15778 96.0 96
  434.15463 30.0 30
  439.53281 12.0 12
  439.57141 9.0 9
  449.15976 16.0 16
  450.12283 10.0 10
  451.0871 9.0 9
  451.11792 85.0 85
  451.16098 887.0 886
  452.12277 30.0 30
  452.15921 122.0 122
  452.17618 68.0 68
  453.1669 9.0 9
  454.12152 13.0 13
  454.16708 25.0 25
  454.69324 11.0 11
  455.11963 12.0 12
  457.14825 19.0 19
  458.15503 9.0 9
  461.1582 11.0 11
  465.39261 14.0 14
  466.15027 14.0 14
  467.12881 9.0 9
  467.16016 118.0 118
  468.1481 30.0 30
  471.38834 12.0 12
  474.14142 15.0 15
  475.1539 36.0 36
  475.45773 9.0 9
  477.18182 13.0 13
  491.14505 13.0 13
  493.19345 24.0 24
  497.12866 14.0 14
  511.16354 14.0 14
  533.16217 12.0 12
  541.15308 10.0 10
  541.18134 11.0 11
  559.15979 9.0 9
  559.1886 46.0 46
  560.16669 10.0 10
  577.18579 56.0 56
  577.20355 33.0 33
  577.22253 11.0 11
  578.18433 22.0 22
  578.20496 13.0 13
  579.20728 15.0 15
  580.17859 12.0 12
  580.20654 15.0 15
  594.21454 15.0 15
  595.18909 77.0 77
  595.20557 47.0 47
  596.17529 12.0 12
  596.23499 25.0 25
  597.19446 14.0 14
  597.21191 18.0 18
  610.16272 9.0 9
  612.22644 9.0 9
  613.11273 16.0 16
  613.15582 30.0 30
  613.21344 1000.0 999
  613.23059 335.0 335
  613.30042 9.0 9
//