ACCESSION: MSBNK-RIKEN-PR302485
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$SPLASH: splash10-000j-0031950000-d53021da5458de1d4f39
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  75.04431 31.0 31
  129.04156 27.0 27
  147.06564 19.0 19
  247.55113 29.0 29
  248.47836 16.0 16
  273.09494 21.0 21
  287.07629 29.0 29
  289.02774 31.0 31
  289.05804 91.0 91
  289.07068 440.0 440
  289.09451 23.0 23
  290.05991 36.0 36
  290.0777 178.0 178
  309.12985 17.0 17
  323.06058 26.0 26
  331.08362 64.0 64
  379.21277 41.0 41
  383.15738 35.0 35
  389.09607 50.0 50
  397.09161 41.0 41
  399.08081 23.0 23
  399.11395 68.0 68
  400.09863 19.0 19
  401.12277 19.0 19
  408.23831 17.0 17
  415.10248 18.0 18
  417.09109 24.0 24
  417.11032 96.0 96
  417.12869 135.0 135
  418.11676 18.0 18
  433.07391 19.0 19
  433.12366 39.0 39
  434.11435 25.0 25
  435.08615 53.0 53
  435.12759 1000.0 999
  436.11194 69.0 69
  436.13409 296.0 296
  437.12845 22.0 22
  438.12936 16.0 16
  440.11493 18.0 18
  441.45526 21.0 21
  449.08035 18.0 18
  450.11569 17.0 17
  451.11536 265.0 265
  451.13483 141.0 141
  452.12808 39.0 39
  452.15134 23.0 23
  453.09479 18.0 18
  457.14548 29.0 29
  459.12866 17.0 17
  475.13867 26.0 26
  477.13556 43.0 43
  477.15335 17.0 17
  478.13455 21.0 21
  481.11545 22.0 22
  483.12988 36.0 36
  490.85101 16.0 16
  525.13733 17.0 17
  543.15228 16.0 16
  543.17596 16.0 16
  544.15894 18.0 18
  545.16156 42.0 42
  561.15784 88.0 88
  562.15039 18.0 18
  562.18622 25.0 25
  579.1748 72.0 72
  595.1629 122.0 122
  595.18195 36.0 36
  596.15637 39.0 39
  596.18433 68.0 68
  596.61548 21.0 21
  597.11542 17.0 17
  597.15594 287.0 287
  597.18628 857.0 856
//