ACCESSION: MSBNK-RIKEN-PR309261
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 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 3.24
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 739.2093

PK$SPLASH: splash10-000l-0040190700-15a3a10a340ccf5efc81
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  152.00807 22.0 4
  171.85271 24.0 5
  174.54373 18.0 4
  178.39177 24.0 5
  178.9949 22.0 4
  179.00349 20.0 4
  180.00749 39.0 8
  192.99655 18.0 4
  235.61514 19.0 4
  249.26709 25.0 5
  256.04675 22.0 4
  257.04697 31.0 6
  257.08295 19.0 4
  282.04047 33.0 7
  283.02725 524.0 106
  283.0668 37.0 7
  284.0322 1550.0 313
  284.83249 18.0 4
  285.03745 533.0 107
  285.06476 20.0 4
  286.02039 20.0 4
  286.03433 20.0 4
  286.04822 56.0 11
  293.70392 18.0 4
  326.04837 20.0 4
  327.04608 18.0 4
  327.78726 40.0 8
  327.82172 18.0 4
  330.06821 36.0 7
  363.0625 19.0 4
  363.10077 18.0 4
  366.36447 22.0 4
  369.27524 18.0 4
  382.10645 25.0 5
  383.07217 19.0 4
  396.70779 25.0 5
  411.07236 18.0 4
  412.06097 31.0 6
  415.96597 28.0 6
  428.30438 21.0 4
  429.07935 36.0 7
  429.85019 21.0 4
  429.95932 18.0 4
  430.09055 559.0 113
  431.08875 223.0 45
  431.10791 72.0 15
  432.07751 20.0 4
  432.10165 64.0 13
  454.62604 18.0 4
  471.13239 21.0 4
  473.1105 20.0 4
  474.09833 20.0 4
  514.64429 20.0 4
  539.54315 20.0 4
  549.15137 19.0 4
  583.81006 24.0 5
  593.15118 3296.0 665
  593.21667 20.0 4
  593.38 18.0 4
  594.03876 18.0 4
  594.12244 88.0 18
  594.15601 1855.0 374
  594.95917 21.0 4
  595.14307 228.0 46
  595.16406 341.0 69
  595.2088 19.0 4
  595.69012 18.0 4
  596.15027 118.0 24
  596.18268 37.0 7
  597.27081 18.0 4
  597.66461 23.0 5
  598.34875 20.0 4
  633.05377 18.0 4
  650.26666 18.0 4
  724.06866 21.0 4
  727.35461 21.0 4
  739.20947 4955.0 999
  739.26831 40.0 8
//