ACCESSION: MSBNK-RIKEN-PR309318
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 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 3.48
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$SPLASH: splash10-000i-0980500000-72827a4bf81cfed75a11
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  79.05143 32.0 6
  105.78928 23.0 5
  107.01153 98.0 19
  109.02833 34.0 7
  123.01029 220.0 43
  134.04359 20.0 4
  135.04378 3763.0 744
  136.04706 451.0 89
  136.0556 72.0 14
  137.01825 21.0 4
  137.05084 35.0 7
  138.70895 29.0 6
  143.03351 24.0 5
  145.01758 24.0 5
  149.99275 20.0 4
  150.00175 66.0 13
  151.00252 3026.0 598
  152.008 213.0 42
  152.93654 18.0 4
  153.01341 21.0 4
  161.02452 20.0 4
  165.02008 21.0 4
  166.99472 48.0 9
  167.02716 18.0 4
  169.00694 131.0 26
  169.01642 124.0 25
  170.01436 22.0 4
  177.00911 18.0 4
  177.01988 36.0 7
  182.30763 21.0 4
  185.05666 21.0 4
  193.01259 33.0 7
  211.04358 20.0 4
  213.04283 49.0 10
  215.03215 22.0 4
  225.04826 40.0 8
  229.05588 22.0 4
  239.04202 20.0 4
  240.0443 18.0 4
  240.70291 25.0 5
  241.04745 20.0 4
  241.06001 23.0 5
  242.04608 27.0 5
  243.06375 28.0 6
  244.06728 26.0 5
  244.96844 24.0 5
  254.05992 27.0 5
  256.02927 21.0 4
  257.0386 18.0 4
  267.02325 22.0 4
  268.03387 118.0 23
  269.04349 624.0 123
  269.18497 29.0 6
  270.04578 83.0 16
  270.0546 116.0 23
  271.00726 27.0 5
  276.29678 26.0 5
  285.04239 83.0 16
  286.03323 48.0 9
  286.04837 60.0 12
  286.931 24.0 5
  287.0545 5056.0 999
  288.05646 939.0 186
  289.05518 92.0 18
  289.07123 27.0 5
  294.73019 23.0 5
  294.96655 21.0 4
  295.59924 27.0 5
  301.09088 20.0 4
  306.24768 33.0 7
  313.05331 266.0 53
  431.09576 456.0 90
  431.13232 21.0 4
  432.08578 18.0 4
  432.10007 51.0 10
  433.11179 20.0 4
  444.81131 20.0 4
  448.09787 75.0 15
  449.10815 4228.0 835
  449.14929 40.0 8
  449.16925 52.0 10
//