ACCESSION: MSBNK-RIKEN-PR309296
RECORD_TITLE: Flavone base + 3O, C-Hex-FeruloylHex; 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$NAME: Flavone base + 3O, C-Hex-FeruloylHex
CH$COMPOUND_CLASS: Flavone C-glycosides
CH$FORMULA: C₃₇H₃₈O₁₈
CH$EXACT_MASS: 770.693
CH$SMILES: O=C(OCC5OC(OC1C(OC(CO)C(O)C1(O))C=2C(O)=CC=3OC(=CC(=O)C=3(C=2(O)))C4=CC=C(O)C=C4)C(O)C(O)C5(O))C=CC=6C=CC(O)=C(OC)C=6
CH$IUPAC: InChI=1S/C37H38O18/c1-50-22-10-15(2-8-18(22)40)3-9-26(43)51-14-25-30(45)32(47)34(49)37(54-25)55-36-33(48)29(44)24(13-38)53-35(36)28-20(42)12-23-27(31(28)46)19(41)11-21(52-23)16-4-6-17(39)7-5-16/h2-12,24-25,29-30,32-40,42,44-49H,13-14H2,1H3
CH$LINK: INCHIKEY VJSPPRJRRDZQLT-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 4.22
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 769.1985

PK$SPLASH: splash10-014i-0011310900-7bb5867653eacb6d1383
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  163.03426 25.0 36
  235.05745 24.0 35
  236.06731 18.0 26
  293.04721 61.0 89
  294.04877 19.0 28
  323.06943 60.0 87
  355.082 16.0 23
  395.06433 27.0 39
  413.08838 54.0 79
  414.077 19.0 28
  443.1001 149.0 217
  474.10471 19.0 28
  545.35699 18.0 26
  593.14764 70.0 102
  623.16852 35.0 51
  625.17725 24.0 35
  769.20038 686.0 999
//