ACCESSION: MSBNK-RIKEN-PR309179
RECORD_TITLE: Flavone base + 3O, 2MeO, O-MalonylHex, O-guaiacylglycerol; 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$NAME: Flavone base + 3O, 2MeO, O-MalonylHex, O-guaiacylglycerol
CH$COMPOUND_CLASS: Lignols
CH$FORMULA: C₃₆H₃₈O₁₉
CH$EXACT_MASS: 774.681
CH$SMILES: COC1=CC(=CC(OC)=C1OC(CO)C(O)C1=CC(OC)=C(O)C=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(COC(=O)CC(O)=O)C(O)C(O)C3O)C=C2O1
CH$IUPAC: InChI=1S/C36H38O19/c1-48-22-6-15(4-5-18(22)38)31(44)26(13-37)54-35-24(49-2)7-16(8-25(35)50-3)21-11-20(40)30-19(39)9-17(10-23(30)53-21)52-36-34(47)33(46)32(45)27(55-36)14-51-29(43)12-28(41)42/h4-11,26-27,31-34,36-39,44-47H,12-14H2,1-3H3,(H,41,42)
CH$LINK: INCHIKEY MNSWSYAAJCOKPC-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 5.17
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M-CO2-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 729.2029

PK$SPLASH: splash10-004i-0105090200-13b3432e33c8f4ea3e69
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  165.05371 25.0 72
  195.06729 18.0 52
  196.06766 16.0 46
  196.07945 17.0 49
  314.03204 34.0 98
  314.04465 17.0 49
  329.0484 17.0 49
  329.06 43.0 124
  329.07205 56.0 162
  329.0838 32.0 92
  330.05594 16.0 46
  330.07092 49.0 141
  331.09137 16.0 46
  525.14368 346.0 999
  526.13831 29.0 84
  526.1496 57.0 165
  534.12677 34.0 98
  535.12445 17.0 49
  617.39435 24.0 69
  688.18121 16.0 46
  729.16742 23.0 66
  729.20441 95.0 274
//