ACCESSION: MSBNK-RIKEN-PR309239
RECORD_TITLE: Flavonol 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-2

CH$NAME: Flavonol base + 4O, O-MalonylHex
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C₂₄H₂₂O₁₅
CH$EXACT_MASS: 550.425
CH$SMILES: O=C(O)CC(=O)OCC4OC(OC=2C(=O)C3=C(O)C=C(O)C=C3(OC=2(C=1C=CC(O)=C(O)C=1)))C(O)C(O)C4(O)
CH$IUPAC: InChI=1S/C24H22O15/c25-9-4-12(28)17-13(5-9)37-22(8-1-2-10(26)11(27)3-8)23(19(17)33)39-24-21(35)20(34)18(32)14(38-24)7-36-16(31)6-15(29)30/h1-5,14,18,20-21,24-28,32,34-35H,6-7H2,(H,29,30)
CH$LINK: INCHIKEY NBQPHANHNTWDML-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 4.23
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 549.0886

PK$SPLASH: splash10-0pb9-0015090000-f797f95c4fc15fe49312
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  107.01144 18.0 7
  129.17131 20.0 8
  151.00137 118.0 48
  163.00208 23.0 9
  169.01299 18.0 7
  179.00162 103.0 42
  183.91753 20.0 8
  189.03201 19.0 8
  214.06091 18.0 7
  229.00638 22.0 9
  229.02432 36.0 15
  243.0472 20.0 8
  254.01735 20.0 8
  255.03194 39.0 16
  256.04224 19.0 8
  259.68411 23.0 9
  271.00049 20.0 8
  271.01648 80.0 32
  271.02676 135.0 55
  272.02487 20.0 8
  273.03558 69.0 28
  284.04724 21.0 9
  300.02661 1070.0 434
  300.05811 27.0 11
  301.02994 575.0 233
  301.05862 23.0 9
  302.03201 81.0 33
  302.04642 20.0 8
  303.03497 19.0 8
  303.05267 41.0 17
  313.03683 21.0 9
  340.03415 18.0 7
  341.02451 18.0 7
  343.03348 21.0 9
  343.04791 20.0 8
  355.04834 20.0 8
  429.00461 24.0 10
  463.0784 41.0 17
  463.09641 24.0 10
  464.09735 28.0 11
  503.09381 28.0 11
  504.75763 21.0 9
  505.09943 2462.0 999
  506.10327 463.0 188
  507.08893 30.0 12
  507.11023 89.0 36
  507.15189 18.0 7
  549.09094 21.0 9
//