ACCESSION: MSBNK-RIKEN-PR302516
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$SPLASH: splash10-0gw0-0960000000-0241ec496006e407b11d
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  85.06641 11.0 11
  111.00282 11.0 11
  111.01057 39.0 39
  123.04037 9.0 9
  129.40082 13.0 13
  136.04022 9.0 9
  137.02353 14.0 14
  137.05585 10.0 10
  143.77473 9.0 9
  145.01642 11.0 11
  145.02541 16.0 16
  145.03668 14.0 14
  153.01596 557.0 556
  153.02948 67.0 67
  154.01918 100.0 100
  159.95879 10.0 10
  160.05038 12.0 12
  161.05666 13.0 13
  163.03909 770.0 769
  164.03282 56.0 56
  164.04518 118.0 118
  179.03185 99.0 99
  179.04019 51.0 51
  180.02785 11.0 11
  180.03937 13.0 13
  187.01903 8.0 8
  187.02547 9.0 9
  187.04137 38.0 38
  188.04185 8.0 8
  195.01846 19.0 19
  195.02486 8.0 8
  201.05804 19.0 19
  205.05489 10.0 10
  206.06038 17.0 17
  215.06978 10.0 10
  220.47542 9.0 9
  243.02609 13.0 13
  247.05618 10.0 10
  248.06384 12.0 12
  253.04282 22.0 22
  253.05673 21.0 21
  271.05222 11.0 11
  271.06961 24.0 24
  271.086 12.0 12
  272.05005 10.0 10
  287.05075 12.0 12
  287.06601 19.0 19
  288.06085 9.0 9
  288.7796 23.0 23
  289.07053 1000.0 999
  289.24234 10.0 10
  289.34058 11.0 11
  290.00995 13.0 13
  290.07202 149.0 149
  290.09503 23.0 23
  291.05875 8.0 8
  291.07639 16.0 16
  291.32727 11.0 11
  292.09219 14.0 14
  314.07233 8.0 8
//