ACCESSION: MSBNK-RIKEN-PR302974
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$SPLASH: splash10-0m2i-0927813000-dad150d2d7c4f10b4bd2
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
  69.03524 48.0 48
  85.02775 44.0 44
  127.03648 89.0 89
  137.05841 595.0 594
  137.07271 22.0 22
  138.06499 22.0 22
  151.03706 30.0 30
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  179.07101 1000.0 999
  192.06718 49.0 49
  193.05122 69.0 69
  193.06163 41.0 41
  203.06764 21.0 21
  205.03996 26.0 26
  217.03358 31.0 31
  219.04581 40.0 40
  219.05962 58.0 58
  219.07039 137.0 137
  220.06706 28.0 28
  221.06839 30.0 30
  233.04831 21.0 21
  241.0535 38.0 38
  243.06818 25.0 25
  247.06523 22.0 22
  287.09573 21.0 21
  288.0932 41.0 41
  289.10364 56.0 56
  290.11676 38.0 38
  305.07602 37.0 37
  305.10342 609.0 608
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  306.09119 27.0 27
  306.10437 35.0 35
  308.12619 41.0 41
  311.08026 25.0 25
  323.08896 27.0 27
  329.08707 58.0 58
  330.11258 63.0 63
  347.11066 180.0 180
  348.12 96.0 96
  353.09048 37.0 37
  353.11319 23.0 23
  371.09702 25.0 25
  371.12048 43.0 43
  372.09933 27.0 27
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  383.10452 25.0 25
  397.12195 37.0 37
  397.13226 25.0 25
  398.1416 79.0 79
  399.27975 27.0 27
  415.15729 25.0 25
  416.13867 66.0 66
  416.15335 48.0 48
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  433.16721 74.0 74
  433.19095 31.0 31
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  434.241 31.0 31
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  451.10199 23.0 23
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  452.16672 93.0 93
  459.16003 23.0 23
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  469.14783 35.0 35
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  541.16858 27.0 27
  559.18317 49.0 49
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  613.23932 157.0 157
//