ACCESSION: MSBNK-RIKEN-PR302826
RECORD_TITLE: Hesperetin-7-O-rutinoside; 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$NAME: Hesperidin
CH$NAME: Cirantin
CH$NAME: Hesperidoside
CH$NAME: (2S)-7-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one
CH$NAME: (2S)-5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxymethyl]oxan-2-yl]oxy-chroman-4-one
CH$NAME: Hesp-7-Glc-6pp-Rha
CH$NAME: Hesperetin 7-O-rutinoside
CH$NAME: Hesperetin 7-rhamnoglucoside
CH$COMPOUND_CLASS: Flavonoid-7-O-glycosides
CH$FORMULA: C₂₈H₃₄O₁₅
CH$EXACT_MASS: 610.18977
CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
CH$LINK: CAS 520-26-3
CH$LINK: CHEBI 28775
CH$LINK: CHEMSPIDER 10176
CH$LINK: COMPTOX DTXSID9044328
CH$LINK: INCHIKEY QUQPHWDTPGMPEX-QJBIFVCTSA-N
CH$LINK: KEGG C09755
CH$LINK: KNAPSACK C00000970
CH$LINK: NIKKAJI J4.480F
CH$LINK: PUBCHEM CID:10621

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 4.507534
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$SPLASH: splash10-0ika-0002904000-c5a99eed67c74a865c66
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  71.04847 12.0 12
  85.0238 15.0 15
  147.07243 22.0 22
  233.04037 10.0 10
  281.05978 11.0 11
  281.07156 23.0 23
  291.11243 13.0 13
  303.06885 57.0 57
  303.08618 415.0 415
  304.06512 13.0 13
  304.09042 81.0 81
  305.09589 21.0 21
  309.64917 10.0 10
  345.07281 13.0 13
  345.08975 37.0 37
  346.10864 11.0 11
  354.87729 11.0 11
  369.08646 15.0 15
  369.10217 28.0 28
  370.08151 12.0 12
  383.10941 11.0 11
  411.07239 12.0 12
  413.12338 131.0 131
  414.14386 11.0 11
  431.08752 12.0 12
  431.12695 154.0 154
  432.1315 19.0 19
  432.15594 13.0 13
  447.09198 9.0 9
  447.12726 79.0 79
  447.13977 27.0 27
  448.12616 21.0 21
  448.91437 17.0 17
  449.04099 10.0 10
  449.07867 28.0 28
  449.14499 1000.0 999
  450.02322 9.0 9
  450.10947 9.0 9
  450.1524 266.0 266
  451.1384 69.0 69
  451.16971 9.0 9
  452.15939 17.0 17
  465.10995 56.0 56
  465.14102 333.0 333
  466.13602 35.0 35
  466.1597 20.0 20
  467.13739 18.0 18
  467.15762 18.0 18
  473.15387 9.0 9
  474.0874 10.0 10
  475.11752 14.0 14
  479.65836 13.0 13
  480.88593 13.0 13
  489.16016 13.0 13
  491.15506 23.0 23
  507.15051 14.0 14
  508.15106 12.0 12
  521.13159 13.0 13
  522.16675 19.0 19
  539.16248 29.0 29
  540.15631 9.0 9
  557.17157 10.0 10
  558.17163 14.0 14
  559.16229 11.0 11
  575.14264 14.0 14
  575.22485 11.0 11
  593.14734 22.0 22
  593.17615 9.0 9
  594.13397 10.0 10
  611.08679 18.0 18
  611.17816 257.0 257
  611.19708 852.0 851
//