ACCESSION: MSBNK-RIKEN-PR310958
RECORD_TITLE: Flavone base + 4O, 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$NAME: Flavone base + 4O, O-MalonylHex
CH$COMPOUND_CLASS: Flavone O-glycosides
CH$FORMULA: C₂₄H₂₂O₁₄
CH$EXACT_MASS: 534.426
CH$SMILES: O=C(O)CC(=O)OCC4OC(OC=1C=C(O)C=2C(=O)C=C(OC=2(C=1))C=3C=CC(O)=C(O)C=3)C(O)C(O)C4(O)
CH$IUPAC: InChI=1S/C24H22O14/c25-11-2-1-9(3-12(11)26)15-6-14(28)20-13(27)4-10(5-16(20)37-15)36-24-23(34)22(33)21(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,21-27,32-34H,7-8H2,(H,29,30)
CH$LINK: INCHIKEY RNDGJCZQVKFBPI-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 4.59
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 535.1085

PK$SPLASH: splash10-000i-0190010000-1de6921713ff52dc6133
PK$NUM_PEAK: 119
PK$PEAK: m/z int. rel.int.
  68.9874 17.0 1
  69.03015 44.0 3
  69.11324 19.0 1
  71.04983 24.0 1
  80.72862 17.0 1
  81.03615 62.0 4
  82.03754 17.0 1
  84.49287 24.0 1
  85.02387 110.0 6
  85.03086 171.0 10
  86.02845 18.0 1
  86.07822 26.0 2
  91.0386 41.0 2
  97.01778 17.0 1
  97.02923 147.0 9
  98.0265 23.0 1
  99.04275 72.0 4
  99.04697 23.0 1
  105.01673 78.0 5
  105.02306 25.0 1
  109.02731 409.0 24
  110.03556 41.0 2
  117.01487 17.0 1
  117.0209 18.0 1
  121.03091 21.0 1
  122.04377 20.0 1
  125.02489 18.0 1
  127.0399 761.0 44
  128.04527 109.0 6
  129.01012 38.0 2
  129.01782 87.0 5
  137.01945 25.0 1
  144.13809 18.0 1
  145.04025 32.0 2
  145.05046 397.0 23
  145.05878 86.0 5
  145.16618 30.0 2
  146.34695 17.0 1
  147.02847 23.0 1
  159.00938 17.0 1
  159.02979 482.0 28
  160.02756 17.0 1
  160.03589 18.0 1
  163.00517 17.0 1
  165.01987 61.0 4
  165.02669 40.0 2
  166.02599 26.0 2
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  171.63266 18.0 1
  181.01553 22.0 1
  185.82317 21.0 1
  189.0423 24.0 1
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  230.98952 22.0 1
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  255.12457 18.0 1
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  263.16107 44.0 3
  263.28778 25.0 1
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  284.17389 19.0 1
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  286.91284 20.0 1
  287.00516 128.0 7
  287.02875 54.0 3
  287.05511 17151.0 999
  287.09274 17.0 1
  287.10596 71.0 4
  288.05991 3772.0 220
  288.08542 17.0 1
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  290.05548 46.0 3
  290.15808 18.0 1
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  311.05615 39.0 2
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  329.08081 89.0 5
  339.08417 18.0 1
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  377.04907 17.0 1
  380.01913 24.0 1
  396.08167 29.0 2
  396.09906 21.0 1
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  517.10797 52.0 3
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  534.24805 26.0 2
  534.74506 17.0 1
  535.03845 21.0 1
  535.10822 4642.0 270
  535.17096 17.0 1
//