ACCESSION: MSBNK-RIKEN-PR310933
RECORD_TITLE: Robinin; 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-1

CH$NAME: Robinin
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C₃₃H₄₀O₁₉
CH$EXACT_MASS: 740.664
CH$SMILES: O=C4C(OC2OC(COC1OC(C)C(O)C(O)C1(O))C(O)C(O)C2(O))=C(OC=5C=C(OC3OC(C)C(O)C(O)C3(O))C=C(O)C4=5)C6=CC=C(O)C=C6
CH$IUPAC: InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3
CH$LINK: INCHIKEY PEFASEPMJYRQBW-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 3.25
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 741.2261

PK$SPLASH: splash10-0019-0090510200-403b760f87fe6d9ecace
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  85.02852 78.0 87
  103.04044 18.0 20
  147.06668 27.0 30
  256.17645 18.0 20
  287.05505 895.0 999
  287.18799 20.0 22
  288.04404 49.0 55
  288.06042 236.0 263
  288.67929 21.0 23
  289.05884 66.0 74
  361.57993 27.0 30
  433.07828 17.0 19
  433.11243 436.0 487
  433.13269 116.0 129
  434.12207 116.0 129
  435.11194 20.0 22
  435.12756 33.0 37
  435.14081 33.0 37
  436.12628 20.0 22
  449.1088 20.0 22
  499.11646 17.0 19
  579.19196 19.0 21
  595.17133 165.0 184
  596.15149 40.0 45
  596.19244 25.0 28
  597.17236 17.0 19
  609.86481 18.0 20
  741.19482 57.0 64
  741.22699 127.0 142
  741.25134 119.0 133
//