ACCESSION: MSBNK-RIKEN-PR309295
RECORD_TITLE: Flavone base + 4O, C-Hex-CoumaroylHex; 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$NAME: Flavone base + 4O, C-Hex-CoumaroylHex
CH$COMPOUND_CLASS: Flavone C-glycosides
CH$FORMULA: C₃₆H₃₆O₁₈
CH$EXACT_MASS: 756.666
CH$SMILES: O=C(OCC5OC(OC4C(O)C(O)C(OC4(C=1C(O)=CC=2OC(=CC(=O)C=2(C=1(O)))C=3C=CC(O)=C(O)C=3))CO)C(O)C(O)C5(O))C=CC6=CC=C(O)C=C6
CH$IUPAC: InChI=1S/C36H36O18/c37-12-23-28(44)32(48)35(54-36-33(49)31(47)29(45)24(53-36)13-50-25(43)8-3-14-1-5-16(38)6-2-14)34(52-23)27-20(42)11-22-26(30(27)46)19(41)10-21(51-22)15-4-7-17(39)18(40)9-15/h1-11,23-24,28-29,31-40,42,44-49H,12-13H2
CH$LINK: INCHIKEY MWRFISCXYNYBKS-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 3.83
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 755.1837

PK$SPLASH: splash10-0a4i-0002101900-cc171cb58d4092b734ad
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  205.05699 33.0 21
  235.06166 19.0 12
  284.04303 18.0 12
  285.03394 18.0 12
  298.0575 42.0 27
  309.02625 36.0 23
  309.04721 18.0 12
  309.05707 18.0 12
  310.03796 20.0 13
  325.03241 34.0 22
  327.03568 18.0 12
  328.04892 17.0 11
  329.05862 16.0 10
  339.04239 38.0 24
  339.05487 28.0 18
  340.05981 33.0 21
  351.05276 18.0 12
  352.05399 17.0 11
  353.2045 20.0 13
  357.07205 17.0 11
  358.05402 22.0 14
  369.07443 76.0 49
  370.09378 19.0 12
  394.10312 16.0 10
  398.88751 17.0 11
  411.0658 24.0 15
  429.04803 19.0 12
  429.08038 144.0 93
  430.0928 20.0 13
  489.08151 17.0 11
  489.11145 20.0 13
  490.11047 16.0 10
  604.35767 18.0 12
  609.16266 22.0 14
  610.1687 16.0 10
  627.35913 30.0 19
  635.12085 16.0 10
  635.13184 38.0 24
  635.15698 17.0 11
  637.14587 30.0 19
  690.6806 19.0 12
  708.12537 18.0 12
  754.14056 28.0 18
  755.11786 23.0 15
  755.18719 1554.0 999
  755.24811 19.0 12
//