ACCESSION: MSBNK-RIKEN-PR306485
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$SPLASH: splash10-1159-0930000000-d1c2694a3c810a29502d
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  62.86958 6.0 6
  63.02318 40.0 40
  65.00185 40.0 40
  66.00581 6.0 6
  83.01244 114.0 114
  92.02592 24.0 24
  94.00309 27.0 27
  95.00885 12.0 12
  104.0247 8.0 8
  105.02781 6.0 6
  105.78703 8.0 8
  107.01234 505.0 504
  108.02083 116.0 116
  108.02628 35.0 35
  109.01984 7.0 7
  109.02459 7.0 7
  109.03257 6.0 6
  114.22023 7.0 7
  120.01955 129.0 129
  121.02349 10.0 10
  121.99916 55.0 55
  123.01023 9.0 9
  124.00502 6.0 6
  132.01912 193.0 193
  133.02422 19.0 19
  135.00552 33.0 33
  136.01086 32.0 32
  136.01761 45.0 45
  137.01974 19.0 19
  149.99623 39.0 39
  151.00325 1000.0 999
  152.00464 71.0 71
  153.02382 6.0 6
  156.06189 13.0 13
  157.0636 6.0 6
  158.04468 8.0 8
  160.04796 8.0 8
  163.00259 246.0 246
  164.01007 316.0 316
  165.01175 28.0 28
  166.01544 19.0 19
  167.03662 5.0 5
  167.05574 6.0 6
  168.94244 5.0 5
  172.0206 6.0 6
  173.02429 7.0 7
  173.06023 6.0 6
  176.01071 21.0 21
  182.03604 15.0 15
  183.02782 7.0 7
  183.04231 19.0 19
  184.04933 27.0 27
  186.03021 8.0 8
  189.01273 5.0 5
  190.99672 6.0 6
  195.03827 8.0 8
  199.03979 84.0 84
  200.04041 62.0 62
  200.05159 10.0 10
  201.05701 8.0 8
  210.02512 11.0 11
  210.04222 6.0 6
  211.03035 5.0 5
  211.041 25.0 25
  212.0407 13.0 13
  212.04988 16.0 16
  217.01003 6.0 6
  227.032 110.0 110
  227.03886 44.0 44
  228.02893 10.0 10
  228.04305 22.0 22
  229.05077 8.0 8
  229.40985 5.0 5
  238.39694 8.0 8
  239.02348 12.0 12
  239.03258 8.0 8
  240.04471 33.0 33
  243.06099 7.0 7
  252.00372 6.0 6
  253.88753 8.0 8
  255.03278 127.0 127
  256.03076 12.0 12
  256.03894 17.0 17
  257.03665 8.0 8
  283.02667 55.0 55
  284.03113 528.0 527
  285.03125 68.0 68
  285.04285 35.0 35
  286.04977 10.0 10
  299.06842 11.0 11
//