ACCESSION: MSBNK-RIKEN-PR309444
RECORD_TITLE: Okanin-4'-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: Annotation level-1

CH$NAME: Okanin-4'-O-glucoside
CH$COMPOUND_CLASS: Chalcones
CH$FORMULA: C₂₁H₂₂O₁₁
CH$EXACT_MASS: 450.396
CH$SMILES: OCC1OC(OC2=C(O)C(O)=C(C=C2)C(=O)C=CC2=CC(O)=C(O)C=C2)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C21H22O11/c22-8-15-18(28)19(29)20(30)21(32-15)31-14-6-3-10(16(26)17(14)27)11(23)4-1-9-2-5-12(24)13(25)7-9/h1-7,15,18-22,24-30H,8H2
CH$LINK: INCHIKEY XGEYXJDOVMEJNG-UHFFFAOYSA-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 NEGATIVE
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 4.08
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 449.10894

PK$SPLASH: splash10-000i-0970400000-2dcab6749200da54dc01
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  107.01117 46.0 11
  107.0171 21.0 5
  115.22482 20.0 5
  123.00641 129.0 32
  134.03337 32.0 8
  135.04326 3106.0 762
  136.04626 344.0 84
  137.04987 19.0 5
  145.02071 18.0 4
  145.0287 58.0 14
  149.98755 49.0 12
  149.99486 62.0 15
  150.84015 20.0 5
  151.00169 3120.0 765
  151.27136 18.0 4
  152.00084 104.0 26
  152.00859 57.0 14
  153.0209 27.0 7
  161.02148 68.0 17
  162.03069 18.0 4
  163.00194 25.0 6
  168.00134 18.0 4
  169.0119 170.0 42
  171.01762 22.0 5
  171.04852 20.0 5
  171.90981 20.0 5
  177.01843 27.0 7
  191.02281 26.0 6
  193.01718 20.0 5
  213.04926 22.0 5
  214.05339 20.0 5
  217.14659 20.0 5
  217.78391 26.0 6
  241.04601 86.0 21
  241.05487 40.0 10
  243.05841 28.0 7
  244.06934 31.0 8
  252.99843 18.0 4
  253.03583 18.0 4
  267.02994 23.0 6
  268.034 39.0 10
  268.04523 107.0 26
  269.04486 447.0 110
  270.04456 55.0 13
  270.05637 73.0 18
  285.03522 52.0 13
  285.04581 175.0 43
  286.04153 80.0 20
  286.05441 67.0 16
  287.05511 4073.0 999
  287.12857 20.0 5
  288.05869 811.0 199
  289.06271 71.0 17
  290.00641 21.0 5
  309.36389 20.0 5
  313.04556 78.0 19
  313.06281 96.0 24
  314.05844 28.0 7
  358.10034 30.0 7
  367.68176 27.0 7
  396.32233 28.0 7
  402.9794 34.0 8
  419.63663 21.0 5
  431.10242 408.0 100
  432.10593 114.0 28
  433.10556 26.0 6
  447.09119 23.0 6
  448.08057 27.0 7
  448.10138 22.0 5
  448.11679 36.0 9
  449.10825 3518.0 863
//