ACCESSION: MSBNK-RIKEN-PR310851
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 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 5.17
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 775.2092

PK$SPLASH: splash10-0059-0007040900-09c431fe69761bda489e
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  313.07874 23.0 31
  329.04489 20.0 27
  331.03424 17.0 23
  331.04922 17.0 23
  331.0751 287.0 387
  331.08591 253.0 342
  332.07269 25.0 34
  332.0863 100.0 135
  332.09952 42.0 57
  333.10751 16.0 22
  479.13333 24.0 32
  479.14709 16.0 22
  492.16138 16.0 22
  509.13351 77.0 104
  527.15314 90.0 122
  527.17902 53.0 72
  528.12158 20.0 27
  528.16144 17.0 23
  577.09088 45.0 61
  577.10754 66.0 89
  578.11017 28.0 38
  578.85297 17.0 23
  579.14838 18.0 24
  591.11627 46.0 62
  596.16315 16.0 22
  621.14191 16.0 22
  668.66254 16.0 22
  689.20398 22.0 30
  691.19 16.0 22
  727.15228 28.0 38
  727.19305 45.0 61
  727.20892 17.0 23
  729.17554 33.0 45
  731.21515 17.0 23
  757.16125 19.0 26
  775.20551 740.0 999
  775.2547 27.0 36
//