ACCESSION: MSBNK-RIKEN-PR302498
RECORD_TITLE: Eriodictyol-7-O-glucoside; 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$NAME: Eriodictyol-7-O-glucoside
CH$COMPOUND_CLASS: Flavonoid-7-O-glycosides
CH$FORMULA: C₂₁H₂₂O₁₁
CH$EXACT_MASS: 450.396
CH$SMILES: OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
CH$IUPAC: InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2/t14?,16-,18-,19+,20-,21-/m1/s1
CH$LINK: INCHIKEY RAFHNDRXYHOLSH-RGHIGTIISA-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 4.092834
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 451.123488

PK$SPLASH: splash10-0udi-0900000000-b655ab770cf453a17611
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  57.89591 13.0 13
  67.00957 24.0 24
  68.99812 19.0 19
  83.01462 15.0 15
  89.03639 32.0 32
  89.0427 19.0 19
  93.03754 20.0 20
  107.04854 17.0 17
  108.0548 22.0 22
  109.02748 25.0 25
  111.00428 16.0 16
  111.01153 25.0 25
  117.03058 106.0 106
  123.04379 23.0 23
  125.01181 29.0 29
  131.03401 23.0 23
  135.04245 122.0 122
  139.03319 15.0 15
  139.03935 17.0 17
  145.02768 166.0 166
  146.02875 24.0 24
  146.03688 30.0 30
  151.04199 11.0 11
  152.98003 15.0 15
  152.98978 24.0 24
  153.01656 1000.0 999
  154.02046 103.0 103
  155.01595 11.0 11
  156.03662 11.0 11
  159.04124 33.0 33
  159.04666 16.0 16
  162.05162 13.0 13
  163.00636 15.0 15
  163.04077 131.0 131
  164.03883 28.0 28
  165.0128 21.0 21
  177.01857 16.0 16
  177.05669 20.0 20
  179.03639 14.0 14
  183.05446 17.0 17
  185.06717 27.0 27
  187.03316 15.0 15
  197.06018 15.0 15
  201.05199 29.0 29
  206.04407 13.0 13
//