ACCESSION: MSBNK-RIKEN-PR306470
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$SPLASH: splash10-0a59-3900000000-9c8ffc426dbc7ee46fcb
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  63.02053 236.0 236
  63.02662 75.0 75
  65.00351 188.0 188
  80.02882 134.0 134
  83.01398 473.0 473
  84.67107 62.0 62
  88.67526 86.0 86
  91.01609 106.0 106
  92.02489 349.0 349
  93.0181 62.0 62
  95.0122 202.0 202
  96.01597 82.0 82
  104.02052 65.0 65
  104.02695 140.0 140
  104.03518 123.0 123
  107.01069 1000.0 999
  108.01985 726.0 725
  108.03164 79.0 79
  117.0273 151.0 151
  117.03843 62.0 62
  119.01053 103.0 103
  125.03328 75.0 75
  129.0363 92.0 92
  132.01701 442.0 442
  133.0188 96.0 96
  133.0269 72.0 72
  135.00758 370.0 370
  136.02121 86.0 86
  141.03215 147.0 147
  147.03195 72.0 72
  154.04105 137.0 137
  155.03893 79.0 79
  155.04474 72.0 72
  163.00162 613.0 612
  164.00641 86.0 86
  165.0106 96.0 96
  167.04529 188.0 188
  169.02057 110.0 110
  173.01962 99.0 99
  182.03763 212.0 212
  183.03699 250.0 250
  184.03857 82.0 82
  199.03581 68.0 68
  199.04289 92.0 92
  211.0363 140.0 140
  213.01749 86.0 86
  227.0397 202.0 202
  286.51324 68.0 68
//