ACCESSION: MSBNK-RIKEN-PR309435
RECORD_TITLE: Kaempferol-3-O-robinoside-7-O-rhamnoside; 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$NAME: Kaempferol-3-O-robinoside-7-O-rhamnoside
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C₃₃H₄₀O₁₉
CH$EXACT_MASS: 740.664
CH$SMILES: CC1OC(OCC2OC(OC3=C(OC4=C(C(O)=CC(OC5OC(C)C(O)C(O)C5O)=C4)C3=O)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O
CH$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 3.58
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 739.2091

PK$SPLASH: splash10-000f-0030090600-23ced5003d983d98e095
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  151.00261 106.0 13
  176.03699 30.0 4
  178.99867 85.0 11
  239.0228 32.0 4
  241.05551 20.0 3
  251.07445 29.0 4
  255.06728 28.0 4
  256.82455 31.0 4
  263.48819 20.0 3
  276.50531 20.0 3
  281.13062 18.0 2
  283.01456 151.0 19
  283.02707 285.0 36
  284.00906 92.0 12
  284.03275 1482.0 187
  284.47775 19.0 2
  285.02335 183.0 23
  285.03955 1575.0 199
  286.03674 177.0 22
  286.04593 71.0 9
  287.04724 31.0 4
  307.26202 21.0 3
  323.05475 29.0 4
  327.05194 167.0 21
  351.0369 18.0 2
  357.05737 58.0 7
  393.07227 20.0 3
  400.90427 23.0 3
  430.08005 178.0 23
  430.09018 345.0 44
  431.07437 20.0 3
  431.09006 103.0 13
  431.11069 127.0 16
  441.34006 18.0 2
  447.08563 20.0 3
  456.65811 33.0 4
  493.77063 18.0 2
  516.79352 26.0 3
  539.1001 23.0 3
  584.46045 21.0 3
  592.06989 18.0 2
  593.15021 7656.0 968
  593.45526 20.0 3
  594.15265 2349.0 297
  594.19635 19.0 2
  594.9292 31.0 4
  595.07538 24.0 3
  595.15363 648.0 82
  595.18542 50.0 6
  596.04474 20.0 3
  596.13306 72.0 9
  596.15942 109.0 14
  596.18018 24.0 3
  596.47662 18.0 2
  617.71692 24.0 3
  624.84924 19.0 2
  651.4903 34.0 4
  712.00122 19.0 2
  737.95746 24.0 3
  738.65436 18.0 2
  739.04547 19.0 2
  739.13507 22.0 3
  739.20813 7903.0 999
  739.25977 59.0 7
  739.30487 20.0 3
//