ACCESSION: MSBNK-RIKEN-PR310995
RECORD_TITLE: Flavone base + 3O, O-HexA, C-Hex, C-Hex; 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$NAME: Flavone base + 3O, O-HexA, C-Hex, C-Hex
CH$COMPOUND_CLASS: Flavone C,C,O-glycosides
CH$FORMULA: C₃₃H₃₈O₂₁
CH$EXACT_MASS: 770.646
CH$SMILES: O=C(O)C6OC(OC1=CC=C(C=C1)C=2OC=4C=C(O)C(=C(O)C=4(C(=O)C=2C3OC(CO)C(O)C(O)C3(O)))C5OC(CO)C(O)C(O)C5(O))C(O)C(O)C6(O)
CH$IUPAC: InChI=1S/C33H38O21/c34-6-12-17(37)21(41)24(44)29(52-12)14-10(36)5-11-15(19(14)39)20(40)16(30-25(45)22(42)18(38)13(7-35)53-30)28(51-11)8-1-3-9(4-2-8)50-33-27(47)23(43)26(46)31(54-33)32(48)49/h1-5,12-13,17-18,21-27,29-31,33-39,41-47H,6-7H2,(H,48,49)
CH$LINK: INCHIKEY MKNZYNHECYGLOH-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 4.68
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 771.1978

PK$SPLASH: splash10-00di-0148571900-8e02c8b0a30e278c32a4
PK$NUM_PEAK: 168
PK$PEAK: m/z int. rel.int.
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  107.05473 17.0 20
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//