ACCESSION: MSBNK-RIKEN-PR306490
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$SPLASH: splash10-08gi-1900000000-252298c986f6379cba05
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  63.0209 187.0 187
  65.00026 251.0 251
  83.01264 136.0 136
  89.03266 75.0 75
  92.02643 70.0 70
  95.01345 70.0 70
  104.02347 104.0 104
  107.0103 201.0 201
  107.01683 53.0 53
  108.02038 604.0 603
  117.03055 190.0 190
  117.04013 96.0 96
  121.9996 70.0 70
  126.5635 53.0 53
  127.05059 56.0 56
  129.03255 222.0 222
  130.03871 56.0 56
  130.04576 61.0 61
  132.01897 404.0 404
  134.02144 70.0 70
  135.00578 243.0 243
  143.04617 80.0 80
  145.02303 78.0 78
  146.03075 61.0 61
  151.00333 53.0 53
  153.03836 128.0 128
  154.03354 70.0 70
  154.0437 72.0 72
  155.04276 142.0 142
  155.0513 123.0 123
  156.05362 59.0 59
  157.02744 56.0 56
  159.02814 78.0 78
  163.00407 1000.0 999
  164.01309 118.0 118
  167.04382 61.0 61
  182.04033 53.0 53
  183.03674 91.0 91
  183.04831 246.0 246
  185.33281 64.0 64
  199.03102 88.0 88
  199.04315 59.0 59
  199.05472 59.0 59
  200.05412 126.0 126
  211.03516 51.0 51
  213.02162 53.0 53
  226.02751 51.0 51
  227.02805 110.0 110
  227.06021 107.0 107
  239.0265 61.0 61
//