ACCESSION: MSBNK-RIKEN-PR307028
RECORD_TITLE: Kaempferol-3-O-glucoside-2''-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$NAME: Kaempferol-3-O-glucoside-2''-p-coumaroyl
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C₃₀H₂₆O₁₃
CH$EXACT_MASS: 594.525
CH$SMILES: OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC(=O)C=CC2=CC=C(O)C=C2)C(O)C1O
CH$IUPAC: InChI=1S/C30H26O13/c31-13-21-24(37)26(39)29(42-22(36)10-3-14-1-6-16(32)7-2-14)30(41-21)43-28-25(38)23-19(35)11-18(34)12-20(23)40-27(28)15-4-8-17(33)9-5-15/h1-12,21,24,26,29-35,37,39H,13H2
CH$LINK: INCHIKEY IKONEAPXVKTZFF-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 5.31575
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$SPLASH: splash10-000i-0980000000-c89c43bbcee5e9f137f3
PK$NUM_PEAK: 117
PK$PEAK: m/z int. rel.int.
  57.71898 10.0 10
  65.00461 19.0 19
  81.36403 11.0 11
  83.01286 26.0 26
  93.03226 11.0 11
  103.01542 19.0 19
  107.01175 175.0 175
  108.01488 13.0 13
  109.01511 15.0 15
  109.02961 42.0 42
  110.02852 16.0 16
  117.03303 76.0 76
  119.0451 84.0 84
  119.05708 12.0 12
  120.01825 13.0 13
  120.05122 18.0 18
  123.00128 15.0 15
  123.01203 13.0 13
  131.05096 23.0 23
  135.00612 52.0 52
  136.01207 25.0 25
  136.02077 19.0 19
  137.0143 12.0 12
  137.03317 10.0 10
  141.03487 25.0 25
  143.04849 12.0 12
  144.0528 37.0 37
  145.02776 541.0 540
  145.06464 11.0 11
  146.03078 44.0 44
  147.03636 14.0 14
  151.00247 353.0 353
  151.53677 13.0 13
  152.00241 35.0 35
  153.01823 28.0 28
  155.04201 22.0 22
  156.05115 12.0 12
  157.02658 15.0 15
  157.05812 14.0 14
  158.06581 23.0 23
  159.04471 70.0 70
  161.02849 12.0 12
  162.99542 29.0 29
  163.00534 140.0 140
  163.03218 11.0 11
  163.04308 14.0 14
  164.01213 67.0 67
  165.01505 28.0 28
  167.05051 41.0 41
  168.06161 24.0 24
  169.06122 50.0 50
  169.06638 24.0 24
  170.04039 13.0 13
  171.03621 54.0 54
  171.0466 58.0 58
  172.04413 18.0 18
  172.05667 11.0 11
  174.0307 14.0 14
  174.06279 23.0 23
  177.05893 17.0 17
  182.03355 14.0 14
  183.04753 44.0 44
  185.01263 12.0 12
  185.0591 236.0 236
  186.06462 17.0 17
  187.03825 158.0 158
  188.04309 25.0 25
  192.00929 10.0 10
  193.00992 16.0 16
  195.03903 102.0 102
  197.04599 13.0 13
  197.05672 10.0 10
  198.02988 16.0 16
  199.04222 28.0 28
  201.05176 80.0 80
  210.02792 16.0 16
  211.03766 117.0 117
  211.04492 32.0 32
  212.04237 11.0 11
  213.05199 58.0 58
  213.06529 14.0 14
  214.01384 20.0 20
  214.06081 19.0 19
  215.05048 20.0 20
  217.05302 20.0 20
  223.04308 11.0 11
  227.01376 10.0 10
  227.03717 84.0 84
  228.0267 12.0 12
  229.04965 388.0 388
  230.05556 71.0 71
  231.04727 15.0 15
  239.02643 52.0 52
  240.03842 113.0 113
  240.06664 11.0 11
  240.23517 24.0 24
  241.05354 125.0 125
  242.0495 14.0 14
  243.03098 44.0 44
  243.05461 17.0 17
  244.04276 20.0 20
  246.90279 15.0 15
  255.02966 162.0 162
  256.02023 11.0 11
  256.04016 29.0 29
  257.04376 207.0 207
  258.04883 10.0 10
  259.04807 22.0 22
  267.02985 45.0 45
  284.02563 60.0 60
  284.04092 25.0 25
  285.04047 1000.0 999
  286.03516 93.0 93
  286.04541 83.0 83
  287.04974 13.0 13
  319.90237 10.0 10
  348.16769 14.0 14
//