MassBank Record: MSBNK-RIKEN-PR310960
ACCESSION: MSBNK-RIKEN-PR310960
RECORD_TITLE: Flavone base + 1O, 2MeO, O-MalonylHex; 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-3
CH$NAME: Flavone base + 1O, 2MeO, O-MalonylHex
CH$COMPOUND_CLASS: Flavone O-glycosides
CH$FORMULA: C26H26O13
CH$EXACT_MASS: 546.481
CH$SMILES: O=C(O)CC(=O)OCC4OC(OC=1C=C2OC=C(C(=O)C2(=CC=1(OC)))C3=CC=C(OC)C=C3)C(O)C(O)C4(O)
CH$IUPAC: InChI=1S/C26H26O13/c1-34-13-5-3-12(4-6-13)15-10-36-16-8-18(17(35-2)7-14(16)22(15)30)38-26-25(33)24(32)23(31)19(39-26)11-37-21(29)9-20(27)28/h3-8,10,19,23-26,31-33H,9,11H2,1-2H3,(H,27,28)
CH$LINK: INCHIKEY
HOWDEROVXAADRI-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.65
AC$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$FOCUSED_ION: PRECURSOR_M/Z 547.1443
PK$SPLASH: splash10-0002-0193020000-61409fa9c1fd1f35cff9
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
121.02556 18.0 90
199.14787 18.0 90
284.05182 23.0 115
284.073 25.0 125
299.0903 200.0 999
299.10669 18.0 90
300.07819 19.0 95
300.09485 40.0 200
301.10345 17.0 85
337.42465 17.0 85
547.1322 19.0 95
547.15076 42.0 210
//