ACCESSION: MSBNK-RIKEN-PR302964
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$SPLASH: splash10-004r-0922000000-a57f415ae67efdaf489e
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  69.0314 32.0 32
  73.05121 19.0 19
  85.02386 16.0 16
  85.0323 56.0 56
  87.02921 19.0 19
  111.04671 45.0 45
  127.0303 69.0 69
  127.0379 47.0 47
  129.04501 41.0 41
  132.97717 30.0 30
  136.28513 14.0 14
  137.04909 167.0 167
  137.05907 625.0 624
  137.96671 16.0 16
  148.07152 18.0 18
  151.03122 35.0 35
  151.06819 23.0 23
  165.05174 32.0 32
  177.04848 39.0 39
  179.02788 25.0 25
  179.06998 1000.0 999
  180.06427 23.0 23
  180.07446 138.0 138
  191.07227 48.0 48
  193.05966 20.0 20
  203.07629 18.0 18
  205.05801 16.0 16
  219.04761 16.0 16
  219.06616 145.0 145
  220.06195 32.0 32
  227.09712 16.0 16
  228.13615 26.0 26
  237.07388 84.0 84
  238.08815 14.0 14
  241.05681 32.0 32
  248.0672 34.0 34
  255.06706 21.0 21
  285.08392 25.0 25
  287.04636 29.0 29
  287.09125 152.0 152
  288.08191 15.0 15
  289.09006 27.0 27
  293.11905 15.0 15
  305.0874 30.0 30
  305.1026 98.0 98
  305.12552 21.0 21
  306.08121 22.0 22
  306.09671 92.0 92
  311.08954 20.0 20
  311.10559 16.0 16
  312.06006 22.0 22
  317.14178 30.0 30
  318.10605 18.0 18
  329.08899 50.0 50
  330.09213 38.0 38
  330.11295 16.0 16
  341.09598 14.0 14
  347.1008 14.0 14
  347.11484 26.0 26
  371.09906 21.0 21
  372.11789 26.0 26
  383.12976 13.0 13
  397.08435 16.0 16
  397.1145 45.0 45
  398.12729 40.0 40
  398.14294 20.0 20
  413.12048 22.0 22
  435.90576 13.0 13
  449.11218 14.0 14
  451.1427 15.0 15
  523.14752 16.0 16
//