ACCESSION: MSBNK-RIKEN-PR306450
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$SPLASH: splash10-08gi-2900000000-e6b22e2237cc09b909a7
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  63.02288 206.0 206
  65.00111 211.0 211
  65.0064 59.0 59
  83.01343 166.0 166
  91.02243 141.0 141
  92.0268 358.0 358
  94.00694 82.0 82
  95.01111 124.0 124
  96.0121 51.0 51
  103.05463 56.0 56
  104.02135 234.0 234
  104.02525 132.0 132
  107.01296 496.0 496
  108.0173 68.0 68
  108.02235 270.0 270
  110.31564 96.0 96
  112.89069 101.0 101
  117.0323 231.0 231
  120.02306 59.0 59
  121.02459 132.0 132
  124.01205 59.0 59
  125.01774 56.0 56
  129.02939 65.0 65
  132.01994 394.0 394
  134.99767 76.0 76
  135.00932 155.0 155
  136.00858 96.0 96
  145.02803 163.0 163
  146.02744 56.0 56
  151.00732 56.0 56
  155.04254 96.0 96
  155.0506 101.0 101
  156.02209 85.0 85
  156.04904 54.0 54
  157.02794 68.0 68
  163.00381 1000.0 999
  164.00816 104.0 104
  167.04428 70.0 70
  169.03105 59.0 59
  170.02783 54.0 54
  171.03897 68.0 68
  172.04967 65.0 65
  182.02727 54.0 54
  183.04482 262.0 262
  185.02715 127.0 127
  199.02626 70.0 70
  199.03737 115.0 115
  199.04845 70.0 70
  200.03328 59.0 59
  210.01454 70.0 70
  211.04207 87.0 87
  255.01222 62.0 62
//