ACCESSION: MSBNK-RIKEN-PR302915
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$SPLASH: splash10-0002-0637090000-b6206844d2de159308cd
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  58.97481 5.0 5
  94.47928 6.0 6
  113.56004 5.0 5
  147.02151 5.0 5
  147.03625 128.0 128
  147.04372 449.0 449
  147.90114 8.0 8
  148.05276 20.0 20
  151.84961 8.0 8
  165.03751 6.0 6
  165.05521 102.0 102
  165.48997 9.0 9
  166.05753 12.0 12
  179.05542 6.0 6
  205.3851 12.0 12
  214.63272 7.0 7
  287.02313 10.0 10
  287.05585 246.0 246
  288.05023 21.0 21
  288.06711 17.0 17
  291.06281 10.0 10
  291.08618 32.0 32
  292.09128 10.0 10
  293.10321 6.0 6
  308.59164 7.0 7
  309.04678 9.0 9
  309.06949 26.0 26
  309.09689 633.0 632
  310.09384 40.0 40
  310.10297 104.0 104
  311.10364 12.0 12
  318.37766 12.0 12
  329.0809 8.0 8
  395.09357 8.0 8
  421.71014 7.0 7
  423.13245 9.0 9
  435.61209 9.0 9
  445.37515 10.0 10
  475.09717 13.0 13
  532.79004 6.0 6
  563.94116 7.0 7
  577.09576 7.0 7
  577.11774 5.0 5
  594.08636 8.0 8
  594.54138 5.0 5
  595.05615 9.0 9
  595.07648 7.0 7
  595.14709 1000.0 999
  595.20367 8.0 8
//