MassBank Record: MSBNK-RIKEN-PR309302
ACCESSION: MSBNK-RIKEN-PR309302
RECORD_TITLE: Flavone base + 4O, C-Pen, 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$NAME: Flavone base + 4O, C-Pen, C-Hex
CH$COMPOUND_CLASS: Flavone C,C-glycosides
CH$FORMULA: C26H28O15
CH$EXACT_MASS: 580.495
CH$SMILES: O=C1C=C(OC=2C1=C(O)C(=C(O)C=2C3OCC(O)C(O)C3(O))C4OC(CO)C(O)C(O)C4(O))C=5C=CC(O)=C(O)C=5
CH$IUPAC: InChI=1S/C26H28O15/c27-5-13-18(33)21(36)23(38)26(41-13)15-19(34)14-10(30)4-12(7-1-2-8(28)9(29)3-7)40-24(14)16(20(15)35)25-22(37)17(32)11(31)6-39-25/h1-4,11,13,17-18,21-23,25-29,31-38H,5-6H2
CH$LINK: INCHIKEY
XBGYTZHKGMCEGE-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.35
AC$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$FOCUSED_ION: PRECURSOR_M/Z 579.1354
PK$SPLASH: splash10-004i-0004490000-1883d50a204c6ba2a983
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
133.02768 22.0 9
138.92258 19.0 8
149.02538 16.0 7
163.03835 16.0 7
174.02275 35.0 15
175.00121 65.0 27
177.05563 25.0 10
191.02937 16.0 7
201.09575 16.0 7
205.05147 20.0 8
221.05975 17.0 7
246.04713 20.0 8
265.07846 20.0 8
271.02585 17.0 7
274.05899 16.0 7
284.0715 54.0 23
299.04691 16.0 7
299.06116 34.0 14
307.73099 16.0 7
310.03528 16.0 7
311.0419 19.0 8
312.06738 26.0 11
313.02872 16.0 7
313.06857 17.0 7
313.51892 29.0 12
323.05966 19.0 8
325.07315 16.0 7
327.05557 16.0 7
328.05206 38.0 16
339.04178 20.0 8
341.04974 17.0 7
341.06674 47.0 20
354.07501 17.0 7
358.05981 21.0 9
367.03821 20.0 8
369.05756 228.0 95
369.07367 166.0 70
370.06015 128.0 54
371.0679 30.0 13
372.07455 22.0 9
372.71094 16.0 7
381.04016 53.0 22
381.07776 17.0 7
385.047 27.0 11
394.05444 16.0 7
399.0704 322.0 135
400.07608 102.0 43
400.09866 18.0 8
401.08087 35.0 15
409.04443 18.0 8
411.07584 23.0 10
412.03256 16.0 7
412.08798 18.0 8
417.07907 17.0 7
429.06271 34.0 14
429.08047 100.0 42
431.09195 16.0 7
436.0683 18.0 8
441.07159 32.0 13
441.11002 24.0 10
444.12 20.0 8
445.06287 18.0 8
454.09766 24.0 10
459.08798 109.0 46
460.09497 52.0 22
460.97247 16.0 7
461.09406 38.0 16
462.28708 18.0 8
472.10837 19.0 8
473.11905 16.0 7
475.07816 21.0 9
476.08667 19.0 8
487.09982 20.0 8
489.1066 268.0 112
490.08191 24.0 10
490.10843 37.0 15
490.12897 16.0 7
490.14713 16.0 7
496.09689 30.0 13
507.06561 17.0 7
519.12482 17.0 7
520.11475 16.0 7
520.12854 17.0 7
550.12494 17.0 7
550.1546 37.0 15
563.06049 18.0 8
577.14734 17.0 7
578.13629 52.0 22
579.14044 2386.0 999
//