MassBank MassBank Search Contents Download

MassBank Record: MSBNK-RIKEN-PR302503

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-PR302503
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$SPLASH: splash10-000i-0292510000-60b5cefef352e1412424
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  85.0314 49.0 49
  129.04951 15.0 15
  129.05525 24.0 24
  130.05269 22.0 22
  135.04738 39.0 39
  147.06506 87.0 87
  153.01361 93.0 93
  153.02296 51.0 51
  163.02647 23.0 23
  163.0345 49.0 49
  163.04301 35.0 35
  177.01172 19.0 19
  181.09351 28.0 28
  193.04686 24.0 24
  195.01982 26.0 26
  195.03163 38.0 38
  219.03195 26.0 26
  233.04501 17.0 17
  245.04399 58.0 58
  246.04768 25.0 25
  257.04474 59.0 59
  263.04993 47.0 47
  264.05539 38.0 38
  267.59186 20.0 20
  279.0582 25.0 25
  281.03979 21.0 21
  282.05588 14.0 14
  287.03809 31.0 31
  287.05334 71.0 71
  287.08447 23.0 23
  287.23138 14.0 14
  288.05408 14.0 14
  288.08179 19.0 19
  289.03079 14.0 14
  289.04797 86.0 86
  289.07034 1000.0 999
  289.09677 18.0 18
  289.40292 14.0 14
  290.06729 146.0 146
  290.08932 60.0 60
  296.36478 15.0 15
  313.07809 30.0 30
  327.08334 34.0 34
  331.08276 96.0 96
  331.09036 43.0 43
  332.03668 19.0 19
  332.08633 19.0 19
  341.05396 18.0 18
  341.6582 24.0 24
  353.09732 23.0 23
  355.07925 33.0 33
  367.07654 24.0 24
  370.40067 23.0 23
  381.09659 17.0 17
  382.09689 28.0 28
  399.05414 24.0 24
  399.08795 33.0 33
  399.11148 72.0 72
  400.10739 23.0 23
  400.13425 20.0 20
  415.09741 17.0 17
  417.10654 111.0 111
  417.1311 14.0 14
  418.12289 83.0 83
  418.13837 18.0 18
  433.09894 18.0 18
  434.09875 33.0 33
  435.12424 271.0 271
  435.14691 41.0 41
  436.12201 103.0 103
  437.1286 39.0 39
  438.14398 18.0 18
  449.1109 17.0 17
  451.11646 150.0 150
  452.11487 48.0 48
  458.12399 16.0 16
  478.13358 22.0 22
  517.13 20.0 20
  561.15857 25.0 25
  562.15637 14.0 14
  580.18988 20.0 20
  595.15784 14.0 14
  597.17004 287.0 287
//

Imprint Feedback
system version 2.2
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
Responsible: Dr. Tobias Schulze
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo