ACCESSION: MSBNK-RIKEN-PR302846
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$SPLASH: splash10-0gvk-0003903000-41c04020688ad02cedca
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  71.05357 27.0 27
  129.05162 14.0 14
  147.06175 13.0 13
  269.1532 13.0 13
  275.48383 16.0 16
  281.04907 13.0 13
  281.06708 12.0 12
  282.06116 14.0 14
  297.06589 19.0 19
  303.01624 11.0 11
  303.08423 583.0 582
  304.08932 69.0 69
  304.10712 11.0 11
  305.10217 14.0 14
  344.42236 20.0 20
  345.09616 104.0 104
  346.09109 28.0 28
  346.10953 31.0 31
  363.34781 10.0 10
  369.10147 12.0 12
  413.09326 19.0 19
  413.11844 73.0 73
  414.1322 24.0 24
  429.13361 11.0 11
  429.36115 16.0 16
  431.13058 162.0 162
  431.15524 15.0 15
  432.12897 59.0 59
  441.11261 18.0 18
  447.11316 98.0 98
  447.13678 36.0 36
  448.13455 14.0 14
  448.15509 10.0 10
  449.08597 11.0 11
  449.13693 485.0 485
  449.15158 455.0 455
  450.05524 11.0 11
  450.12051 23.0 23
  450.14514 127.0 127
  450.16238 66.0 66
  451.14877 13.0 13
  454.30176 9.0 9
  455.05664 9.0 9
  457.78238 11.0 11
  465.0863 10.0 10
  465.12631 181.0 181
  465.14368 186.0 186
  465.16919 40.0 40
  466.10526 10.0 10
  466.12552 43.0 43
  466.15485 44.0 44
  466.88879 10.0 10
  475.83453 14.0 14
  488.88919 11.0 11
  489.15143 27.0 27
  490.14764 51.0 51
  491.14377 37.0 37
  491.16632 11.0 11
  507.15405 15.0 15
  527.16681 10.0 10
  539.14203 14.0 14
  557.15106 13.0 13
  575.14996 14.0 14
  575.16858 13.0 13
  575.21057 16.0 16
  576.16809 17.0 17
  576.19519 50.0 50
  576.48035 12.0 12
  593.19287 20.0 20
  594.17896 23.0 23
  610.19757 21.0 21
  611.12146 21.0 21
  611.19916 1000.0 999
//