MassBank Record: MSBNK-RIKEN-PR302386
ACCESSION: MSBNK-RIKEN-PR302386
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$SMILES: OC[C@H]1O[C@@H](OC2=C(O)C3=C(C=C2)C(=O)C[C@H](O3)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
CH$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/t14-,15+,16+,18-,19+,21+/m0/s1
CH$LINK: INCHIKEY
DGGOLFCPSUVVHX-RTHJTPBESA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.473967
AC$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$FOCUSED_ION: PRECURSOR_M/Z 451.123488
PK$SPLASH: splash10-000i-0390000000-ca5a51a364573cc2930f
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
107.04694 17.0 17
145.02327 30.0 30
153.00768 38.0 38
153.02455 133.0 133
161.03336 26.0 26
163.02902 60.0 60
163.0401 121.0 121
163.05525 21.0 21
164.04251 24.0 24
182.0372 38.0 38
197.06824 24.0 24
253.05186 45.0 45
271.07059 41.0 41
272.06549 50.0 50
289.00256 41.0 41
289.07016 1000.0 999
290.06924 112.0 112
290.08023 115.0 115
291.07379 24.0 24
291.08896 38.0 38
292.073 24.0 24
451.11124 21.0 21
451.12839 69.0 69
//