ACCESSION: MSBNK-RIKEN-PR302522
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$SPLASH: splash10-0udi-1900000000-375add10f4548cf101f0
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  67.01862 84.0 84
  69.03341 27.0 27
  79.01767 13.0 13
  80.06145 21.0 21
  89.03726 48.0 48
  89.04432 19.0 19
  94.39774 19.0 19
  97.02506 31.0 31
  97.04714 13.0 13
  107.05079 19.0 19
  108.12117 18.0 18
  117.03322 85.0 85
  117.03967 35.0 35
  118.04251 20.0 20
  123.03992 25.0 25
  131.04756 11.0 11
  135.02913 19.0 19
  135.04379 157.0 157
  135.05173 54.0 54
  135.45508 15.0 15
  136.05063 52.0 52
  142.50803 11.0 11
  143.04834 27.0 27
  145.00807 19.0 19
  145.02505 123.0 123
  145.03323 47.0 47
  146.0311 67.0 67
  151.03056 24.0 24
  153.01764 1000.0 999
  154.01439 21.0 21
  155.19243 13.0 13
  155.35025 15.0 15
  157.25122 11.0 11
  163.01746 11.0 11
  163.03746 130.0 130
  165.03549 27.0 27
  177.05852 19.0 19
  179.02325 29.0 29
  179.03288 36.0 36
  180.04039 14.0 14
  185.91652 13.0 13
  187.0461 21.0 21
  219.05598 23.0 23
  230.04881 14.0 14
  287.05051 23.0 23
  288.06378 15.0 15
//