MassBank MassBank Search Contents Download

MassBank Record: PR302831

Hesperetin-7-O-rutinoside; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR302831
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$SPLASH: splash10-0udi-1229100000-b38f2711557814beb96d
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
  69.02651 13.0 13
  71.04871 80.0 80
  72.9917 9.0 9
  85.02388 70.0 70
  85.03593 39.0 39
  85.2561 11.0 11
  111.05233 9.0 9
  129.05183 37.0 37
  129.05673 21.0 21
  147.06427 10.0 10
  151.07617 12.0 12
  153.01768 66.0 66
  153.0244 30.0 30
  165.0107 7.0 7
  175.09114 10.0 10
  177.048 26.0 26
  177.05748 78.0 78
  177.06969 12.0 12
  179.02795 38.0 38
  179.04045 32.0 32
  179.06354 9.0 9
  189.01729 16.0 16
  195.02417 14.0 14
  195.03232 48.0 48
  196.03264 42.0 42
  205.2692 9.0 9
  219.03218 38.0 38
  219.05186 10.0 10
  219.06114 10.0 10
  231.01881 11.0 11
  232.03279 11.0 11
  238.04477 9.0 9
  245.02184 15.0 15
  245.05498 17.0 17
  246.04056 17.0 17
  247.05872 14.0 14
  257.05673 11.0 11
  259.05688 11.0 11
  261.03464 25.0 25
  262.0365 12.0 12
  262.59949 7.0 7
  263.02979 24.0 24
  263.04626 40.0 40
  263.06671 30.0 30
  264.06201 13.0 13
  265.05676 9.0 9
  269.03851 7.0 7
  271.86954 11.0 11
  279.0441 22.0 22
  280.03793 14.0 14
  281.06067 10.0 10
  281.07867 16.0 16
  282.06729 22.0 22
  285.05118 17.0 17
  287.0625 9.0 9
  291.03104 18.0 18
  297.07391 12.0 12
  299.06189 9.0 9
  299.33191 8.0 8
  301.07709 10.0 10
  303.02826 12.0 12
  303.0564 25.0 25
  303.08646 1000.0 999
  303.18576 15.0 15
  304.07974 77.0 77
  304.09079 218.0 218
  304.11078 17.0 17
  305.08612 26.0 26
  315.08994 22.0 22
  316.68893 8.0 8
  339.08054 8.0 8
  345.10419 34.0 34
  347.10266 13.0 13
  359.08621 11.0 11
  367.11603 14.0 14
  369.06686 9.0 9
  369.08511 36.0 36
  369.10284 35.0 35
  370.09738 10.0 10
  381.09415 19.0 19
  381.10742 11.0 11
  395.09485 20.0 20
  395.11307 7.0 7
  411.11139 28.0 28
  413.1189 31.0 31
  413.13284 9.0 9
  425.10513 7.0 7
  431.12524 8.0 8
  432.13586 15.0 15
  447.11249 25.0 25
  447.14975 21.0 21
  449.14084 16.0 16
  450.14352 16.0 16
  465.14664 9.0 9
  491.16028 9.0 9
  560.4165 10.0 10
//

system version 2.1.10
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium