ACCESSION: MSBNK-RIKEN-PR310940
RECORD_TITLE: Flavonol base + 3O, O-Hex-Hex, O-Hex-Hex-Feruloyl; 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$NAME: Flavonol base + 3O, O-Hex-Hex, O-Hex-Hex-Feruloyl
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C₄₉H₅₈O₂₉
CH$EXACT_MASS: 1110.974
CH$SMILES: O=C(OC1C(OC(CO)C(O)C1(O))OC7C(OC=5C(=O)C6=C(O)C=C(OC3OC(CO)C(OC2OC(CO)C(O)C(O)C2(O))C(O)C3(O))C=C6(OC=5(C4=CC=C(O)C=C4)))OC(CO)C(O)C7(O))C=CC=8C=CC(O)=C(OC)C=8
CH$IUPAC: InChI=1S/C49H58O29/c1-68-23-10-17(2-8-21(23)55)3-9-29(57)75-44-36(63)32(59)26(14-51)72-48(44)78-45-37(64)33(60)27(15-52)73-49(45)77-43-34(61)30-22(56)11-20(12-24(30)70-41(43)18-4-6-19(54)7-5-18)69-46-40(67)38(65)42(28(16-53)74-46)76-47-39(66)35(62)31(58)25(13-50)71-47/h2-12,25-28,31-33,35-40,42,44-56,58-60,62-67H,13-16H2,1H3
CH$LINK: INCHIKEY KFEVJAZSURUKLX-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 4.01
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 1111.3085

PK$SPLASH: splash10-002r-0719011200-e714bc0258fd913c36f4
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  177.05911 43.0 754
  178.06207 25.0 438
  195.05704 26.0 456
  287.06207 17.0 298
  288.06161 16.0 280
  325.10107 31.0 543
  325.12265 24.0 421
  339.0979 47.0 824
  339.11227 50.0 876
  339.12204 55.0 964
  340.09491 17.0 298
  502.1655 18.0 315
  503.14508 18.0 315
  663.20514 17.0 298
  664.2052 18.0 315
  787.21674 19.0 333
  787.24133 52.0 911
  826.25519 16.0 280
  932.25073 16.0 280
  1111.26465 18.0 315
  1111.30945 57.0 999
  1111.35938 20.0 351
//