MassBank MassBank Search Contents Download

MassBank Record: MSBNK-RIKEN-PR302491

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

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

ACCESSION: MSBNK-RIKEN-PR302491
RECORD_TITLE: Eriodictyol-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$NAME: Eriodictyol-7-O-rutinoside
CH$COMPOUND_CLASS: Flavonoid-7-O-glycosides
CH$FORMULA: C27H32O15
CH$EXACT_MASS: 596.538
CH$SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC(O)=C4C(=O)C[C@H](OC4=C3)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
CH$IUPAC: InChI=1S/C27H32O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-6,9,16,18,20-30,32-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1
CH$LINK: INCHIKEY OMQADRGFMLGFJF-MNPJBKLOSA-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 3.916283
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 597.1813968

PK$SPLASH: splash10-000i-1291000000-e416fdb3b834f95f14fe
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  71.03989 24.0 24
  85.02778 158.0 158
  85.034 28.0 28
  85.32712 19.0 19
  129.05009 49.0 49
  129.05467 98.0 98
  129.06136 86.0 86
  153.01308 33.0 33
  153.02144 65.0 65
  163.03291 18.0 18
  165.01927 16.0 16
  179.03035 19.0 19
  181.04745 31.0 31
  195.02858 121.0 121
  196.02634 21.0 21
  218.99539 22.0 22
  219.02756 17.0 17
  219.03668 41.0 41
  220.03572 17.0 17
  237.05304 39.0 39
  245.0425 21.0 21
  247.05072 16.0 16
  261.04089 16.0 16
  263.04938 55.0 55
  263.06406 38.0 38
  266.65002 17.0 17
  270.948 17.0 17
  271.05917 30.0 30
  282.07703 26.0 26
  287.05798 151.0 151
  288.04684 24.0 24
  288.05783 42.0 42
  289.0239 22.0 22
  289.04071 41.0 41
  289.0726 1000.0 999
  290.04358 17.0 17
  290.07248 125.0 125
  291.07089 47.0 47
  299.07953 29.0 29
  300.06299 24.0 24
  301.05908 21.0 21
  301.07162 66.0 66
  313.06784 31.0 31
  332.08145 20.0 20
  343.06406 30.0 30
  343.08112 31.0 31
  355.09042 55.0 55
  358.11362 24.0 24
  381.08945 18.0 18
  397.07672 24.0 24
  399.08859 15.0 15
  399.10394 24.0 24
  399.11993 16.0 16
  425.11105 28.0 28
  433.12201 31.0 31
  435.10345 24.0 24
  449.06015 22.0 22
  451.08102 17.0 17
//

Imprint Feedback
system version 2.2.5

Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium

Responsible: Hannes Bohring

Funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under the National Research Data Infrastructure – NFDI4Chem – Projektnummer 441958208.

de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo