ACCESSION: MSBNK-RIKEN-PR306032
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: registered in RIKEN PlaSMA

CH$NAME: isookanin-7-O-glucoside
CH$COMPOUND_CLASS: Flavonoid-7-O-glycosides
CH$FORMULA: C₂₁H₂₂O₁₁
CH$EXACT_MASS: 450.396
CH$SMILES: OCC1OC(OC2=C(O)C3=C(C=C2)C(=O)CC(O3)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O
CH$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 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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 3.482733
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 449.10893504783

PK$SPLASH: splash10-000j-0980600000-9f416391abda704f3208
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  107.01427 15.0 15
  123.00712 32.0 32
  125.02445 8.0 8
  134.03658 7.0 7
  135.04347 632.0 631
  136.04346 72.0 72
  136.05046 25.0 25
  137.04816 7.0 7
  149.98932 5.0 5
  149.99742 8.0 8
  151.00186 667.0 666
  151.06223 5.0 5
  152.00415 38.0 38
  153.00845 15.0 15
  165.01895 10.0 10
  166.99953 7.0 7
  169.01068 36.0 36
  214.0659 6.0 6
  240.04196 7.0 7
  241.04408 9.0 9
  242.0537 5.0 5
  243.76712 5.0 5
  251.04094 7.0 7
  268.03381 12.0 12
  269.04108 139.0 139
  269.05435 27.0 27
  270.04712 41.0 41
  285.03802 8.0 8
  286.04407 37.0 37
  287.05466 968.0 967
  288.05649 192.0 192
  289.04837 7.0 7
  289.0654 10.0 10
  289.07834 10.0 10
  313.04834 18.0 18
  313.06342 16.0 16
  314.05008 7.0 7
  314.06256 5.0 5
  330.06824 9.0 9
  355.86493 5.0 5
  431.09317 100.0 100
  432.09879 23.0 23
  433.10309 8.0 8
  449.10568 1000.0 999
//