ACCESSION: MSBNK-RIKEN-PR302927
RECORD_TITLE: Kaempferol-3-O-glucoside-6''-p-coumaroyl; 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: registered in RIKEN PlaSMA

CH$NAME: Kaempferol-3-O-glucoside-6''-p-coumaroyl
CH$COMPOUND_CLASS: Flavonoid 3-O-p-coumaroyl glycosides
CH$FORMULA: C₃₀H₂₆O₁₃
CH$EXACT_MASS: 594.525
CH$SMILES: O[C@@H]1[C@@H](COC(=O)\C=C\C2=CC=C(O)C=C2)O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H]1O
CH$IUPAC: InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+/t21-,24-,26+,27-,30+/m1/s1
CH$LINK: INCHIKEY DVGGLGXQSFURLP-VWMSDXGPSA-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 5.209317
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 595.1446173

PK$SPLASH: splash10-0002-0920000000-e87d4438f4048818e253
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  81.03544 9.0 9
  91.04935 7.0 7
  92.05487 6.0 6
  98.99834 8.0 8
  109.0189 11.0 11
  109.02528 6.0 6
  110.0304 8.0 8
  114.6637 5.0 5
  119.03432 6.0 6
  119.04527 100.0 100
  119.05209 128.0 128
  120.04806 17.0 17
  120.05615 20.0 20
  135.0419 7.0 7
  136.51978 6.0 6
  137.02634 9.0 9
  146.90488 9.0 9
  147.00386 6.0 6
  147.02208 8.0 8
  147.03117 56.0 56
  147.04457 1000.0 999
  148.03569 13.0 13
  148.04488 103.0 103
  148.05272 61.0 61
  148.33646 5.0 5
  153.00443 6.0 6
  153.01573 16.0 16
  153.26135 5.0 5
  157.05409 6.0 6
  165.01799 10.0 10
  165.24342 9.0 9
  165.63046 6.0 6
  169.06552 9.0 9
  197.04662 10.0 10
  223.97449 7.0 7
  231.07689 5.0 5
  241.05064 29.0 29
  258.04974 9.0 9
  260.155 8.0 8
  270.02463 10.0 10
  284.05798 9.0 9
  285.03696 9.0 9
  287.01874 14.0 14
  287.05515 307.0 307
  288.05185 38.0 38
  288.06567 38.0 38
  289.0578 7.0 7
  289.29382 5.0 5
  299.04593 10.0 10
  339.23453 12.0 12
  353.06686 7.0 7
  595.13727 14.0 14
//