ACCESSION: MSBNK-RIKEN-PR309431
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: Annotation level-1

CH$NAME: Kaempferol-4'-methyl ether
CH$COMPOUND_CLASS: Flavonol O-glycosides
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 7.55
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 299.05611

PK$SPLASH: splash10-000t-0290000000-9a88f0c986bcfb4b4d10
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
  63.02275 53.0 6
  63.02823 38.0 4
  83.01162 98.0 11
  83.01566 31.0 4
  84.01012 22.0 3
  91.01846 29.0 3
  92.02744 44.0 5
  94.00087 33.0 4
  99.20182 25.0 3
  104.02457 82.0 9
  106.99229 30.0 3
  107.01263 588.0 67
  108.01836 72.0 8
  109.01854 21.0 2
  118.26627 37.0 4
  119.01585 45.0 5
  120.02139 251.0 29
  121.9952 26.0 3
  122.00111 19.0 2
  130.03822 36.0 4
  130.04414 16.0 2
  132.02045 344.0 39
  134.02875 27.0 3
  135.00926 26.0 3
  136.01506 205.0 23
  140.28018 36.0 4
  141.03712 24.0 3
  141.19778 28.0 3
  143.05597 28.0 3
  149.99382 137.0 16
  150.98801 32.0 4
  151.0022 1513.0 173
  152.00291 79.0 9
  153.01228 29.0 3
  155.05383 46.0 5
  156.04477 22.0 3
  156.05806 50.0 6
  157.03386 19.0 2
  157.05951 26.0 3
  161.40981 34.0 4
  162.94615 22.0 3
  163.00102 288.0 33
  164.00938 571.0 65
  166.01956 30.0 3
  167.2571 22.0 3
  167.65756 35.0 4
  172.04611 25.0 3
  173.91812 29.0 3
  176.2599 22.0 3
  177.01135 23.0 3
  183.04533 240.0 27
  184.04291 24.0 3
  184.05113 43.0 5
  187.04216 21.0 2
  187.68684 20.0 2
  189.01686 23.0 3
  191.0015 24.0 3
  191.90276 24.0 3
  195.03127 23.0 3
  195.04524 28.0 3
  199.04228 27.0 3
  199.20659 20.0 2
  200.04582 140.0 16
  207.10744 18.0 2
  210.03101 62.0 7
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  211.04555 76.0 9
  212.05435 29.0 3
  213.02344 18.0 2
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  217.01811 24.0 3
  219.05043 31.0 4
  222.03928 20.0 2
  223.04826 30.0 3
  227.03714 319.0 36
  227.55858 21.0 2
  228.04297 91.0 10
  229.0553 31.0 4
  238.03062 18.0 2
  239.0374 20.0 2
  240.04227 35.0 4
  253.02403 27.0 3
  255.02777 218.0 25
  256.02399 21.0 2
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  279.11908 18.0 2
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  282.7023 22.0 3
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  283.02545 111.0 13
  284.03198 7962.0 909
  284.29941 33.0 4
  285.0369 1117.0 127
  286.03046 53.0 6
  286.04044 172.0 20
  286.05115 65.0 7
  286.9715 18.0 2
  287.67551 27.0 3
  296.94861 50.0 6
  299.0556 8754.0 999
//