ACCESSION: MSBNK-RIKEN-PR306568
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$SMILES: OC1C(COC(=O)C=CC2=CC=C(O)C=C2)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C1O
CH$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
CH$LINK: INCHIKEY DVGGLGXQSFURLP-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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 5.205966
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 593.13006444783

PK$SPLASH: splash10-0a6r-0290000000-456ba2c070abe1e97f02
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  63.0218 5.0 5
  83.01553 6.0 6
  93.03143 7.0 7
  107.00886 14.0 14
  107.01453 12.0 12
  109.03967 6.0 6
  117.03198 16.0 16
  119.0511 11.0 11
  132.01492 7.0 7
  135.01065 29.0 29
  136.01744 7.0 7
  143.05096 15.0 15
  145.02773 82.0 82
  146.0273 15.0 15
  151.00107 42.0 42
  151.00752 19.0 19
  154.04254 8.0 8
  159.04326 25.0 25
  160.05159 10.0 10
  162.99237 7.0 7
  163.00328 32.0 32
  163.03886 24.0 24
  164.00899 21.0 21
  165.0182 12.0 12
  169.06696 24.0 24
  171.04524 12.0 12
  173.02348 8.0 8
  173.05629 9.0 9
  175.00647 6.0 6
  183.03976 7.0 7
  183.05096 10.0 10
  184.04425 9.0 9
  185.06131 70.0 70
  186.0309 5.0 5
  186.06479 7.0 7
  187.03241 24.0 24
  187.04227 29.0 29
  188.0421 19.0 19
  189.0524 14.0 14
  195.0451 12.0 12
  197.06009 27.0 27
  199.03578 7.0 7
  200.05284 8.0 8
  201.05374 9.0 9
  211.03464 44.0 44
  211.04735 9.0 9
  212.04678 16.0 16
  213.05138 34.0 34
  214.06996 8.0 8
  215.02692 8.0 8
  215.03506 8.0 8
  223.04483 10.0 10
  226.77621 6.0 6
  227.03271 587.0 586
  228.03905 92.0 92
  229.04918 126.0 126
  230.05389 19.0 19
  230.06088 7.0 7
  239.03365 40.0 40
  240.03107 14.0 14
  240.04192 7.0 7
  255.02939 1000.0 999
  256.03421 242.0 242
  257.03006 14.0 14
  257.04672 91.0 91
  258.04282 18.0 18
  267.03311 20.0 20
  284.03156 213.0 213
  285.03485 107.0 107
  285.04526 82.0 82
  286.04254 20.0 20
  325.06952 5.0 5
  363.78375 5.0 5
//