ACCESSION: MSBNK-RIKEN-PR306465
RECORD_TITLE: Kaempferol-4'-methyl ether; 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$NAME: Kaempferol-4'-methyl ether
CH$COMPOUND_CLASS: Flavonols
CH$FORMULA: C₁₆H₁₂O₆
CH$EXACT_MASS: 300.266
CH$SMILES: COC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1
CH$IUPAC: InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3
CH$LINK: INCHIKEY SQFSKOYWJBQGKQ-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 7.54755
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 299.05611164783

PK$SPLASH: splash10-1159-1930000000-0590b72c445c06438869
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
  63.02015 24.0 24
  63.02419 28.0 28
  64.02245 6.0 6
  65.00142 42.0 42
  65.0063 10.0 10
  74.75342 7.0 7
  81.59772 5.0 5
  83.01253 154.0 154
  83.03235 6.0 6
  92.02524 39.0 39
  93.0274 7.0 7
  93.0396 8.0 8
  94.00026 10.0 10
  94.00526 21.0 21
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  96.01533 13.0 13
  107.01283 577.0 576
  108.01697 112.0 112
  108.02445 35.0 35
  110.00364 9.0 9
  120.01936 163.0 163
  121.01888 6.0 6
  121.02575 6.0 6
  121.99957 30.0 30
  123.00266 10.0 10
  124.00718 11.0 11
  126.01337 10.0 10
  130.03908 11.0 11
  132.02054 177.0 177
  133.02699 21.0 21
  134.02209 9.0 9
  135.0049 22.0 22
  136.01239 76.0 76
  136.03397 7.0 7
  137.01666 20.0 20
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  140.02567 9.0 9
  141.03702 11.0 11
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  151.11536 5.0 5
  152.00258 61.0 61
  152.0101 39.0 39
  153.00571 7.0 7
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  157.06343 7.0 7
  159.03885 17.0 17
  159.0488 7.0 7
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  164.99837 5.0 5
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  299.06274 7.0 7
//