ACCESSION: MSBNK-RIKEN-PR311177
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 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 4.1
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 451.12349

PK$SPLASH: splash10-000i-0490000000-a143202a2e1b4c9878b1
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  71.05415 30.0 11
  81.00501 39.0 15
  123.04344 44.0 16
  127.03716 64.0 24
  134.9958 23.0 9
  135.04941 35.0 13
  145.02539 83.0 31
  145.04886 69.0 26
  151.0426 23.0 9
  153.00401 36.0 13
  153.01553 357.0 133
  154.02246 66.0 25
  155.01482 51.0 19
  162.97981 29.0 11
  163.02069 39.0 15
  163.03934 725.0 271
  179.02725 21.0 8
  179.03502 102.0 38
  181.07207 17.0 6
  187.0658 21.0 8
  195.03244 28.0 10
  196.01918 23.0 9
  197.05461 58.0 22
  215.07004 20.0 7
  215.0777 20.0 7
  225.05241 44.0 16
  226.06454 28.0 10
  241.05382 20.0 7
  253.04333 175.0 65
  253.05852 18.0 7
  255.99585 17.0 6
  257.03433 18.0 7
  271.0481 26.0 10
  271.05936 109.0 41
  271.07513 25.0 9
  274.04974 24.0 9
  275.05472 31.0 12
  288.79074 27.0 10
  289.02075 50.0 19
  289.03998 57.0 21
  289.07092 2676.0 999
  290.05319 20.0 7
  290.06952 401.0 150
  291.07394 137.0 51
  291.09525 72.0 27
  314.07541 20.0 7
  355.07437 43.0 16
  403.28287 32.0 12
  416.10733 18.0 7
  450.11368 21.0 8
  451.09128 26.0 10
  451.11481 148.0 55
  451.12955 111.0 41
  451.15622 71.0 27
//