ACCESSION: MSBNK-RIKEN-PR311004
RECORD_TITLE: Isookanin-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: Annotation level-1

CH$NAME: Isookanin-7-O-glucoside
CH$COMPOUND_CLASS: Flavanone O-glycosides
CH$FORMULA: C₂₁H₂₂O₁₁
CH$EXACT_MASS: 450.396
CH$SMILES: O=C3C=4C=CC(OC1OC(CO)C(O)C(O)C1(O))=C(O)C=4(OC(C2=CC=C(O)C(O)=C2)C3)
CH$IUPAC: InChI=1S/C21H22O11/c22-7-15-16(26)18(28)19(29)21(32-15)31-13-4-2-9-11(24)6-14(30-20(9)17(13)27)8-1-3-10(23)12(25)5-8/h1-5,14-16,18-19,21-23,25-29H,6-7H2
CH$LINK: INCHIKEY DGGOLFCPSUVVHX-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 3.47
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$SPLASH: splash10-000i-0290000000-ff230400d8195fa4dd48
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  125.02897 35.0 31
  145.02838 22.0 19
  153.01326 100.0 88
  153.02466 25.0 22
  163.03853 169.0 149
  164.04269 20.0 18
  179.03232 41.0 36
  225.05167 43.0 38
  235.03423 25.0 22
  236.88319 49.0 43
  253.0524 21.0 19
  271.05157 30.0 26
  271.06387 28.0 25
  271.07568 25.0 22
  272.06009 22.0 19
  274.04031 37.0 33
  288.04678 22.0 19
  288.0564 16.0 14
  289.04694 68.0 60
  289.0694 1132.0 999
  290.06375 46.0 41
  290.07928 210.0 185
  291.07971 20.0 18
  291.09344 17.0 15
  451.1022 50.0 44
  451.13385 25.0 22
//