ACCESSION: MSBNK-RIKEN-PR302763
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 POSITIVE
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 7.544483
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 301.0706646

PK$SPLASH: splash10-0zgi-0591000000-73139d08e4c6c19ddfe9
PK$NUM_PEAK: 211
PK$PEAK: m/z int. rel.int.
  60.62932 5.0 5
  67.01634 6.0 6
  68.9954 7.0 7
  69.00012 7.0 7
  77.0341 9.0 9
  77.03835 12.0 12
  91.04172 5.0 5
  91.0551 11.0 11
  103.05751 7.0 7
  104.05196 7.0 7
  105.03293 23.0 23
  105.06435 9.0 9
  105.07138 10.0 10
  106.03817 23.0 23
  107.01418 6.0 6
  107.04802 34.0 34
  109.02281 30.0 30
  109.0603 7.0 7
  111.00954 10.0 10
  111.04133 6.0 6
  115.05869 10.0 10
  118.49697 9.0 9
  119.04344 7.0 7
  120.05125 8.0 8
  121.06519 41.0 41
  123.01416 7.0 7
  123.0365 5.0 5
  124.01029 12.0 12
  124.01705 5.0 5
  125.01967 6.0 6
  126.02815 19.0 19
  126.03507 10.0 10
  128.06461 6.0 6
  129.06131 5.0 5
  130.0381 9.0 9
  132.89331 7.0 7
  133.06564 20.0 20
  134.03009 5.0 5
  134.03758 21.0 21
  134.06798 8.0 8
  134.26675 6.0 6
  135.03816 167.0 167
  135.04544 127.0 127
  135.08199 8.0 8
  136.04752 35.0 35
  137.01175 9.0 9
  137.02457 77.0 77
  139.01045 24.0 24
  139.03917 256.0 256
  140.03755 5.0 5
  140.04686 17.0 17
  141.04916 6.0 6
  146.03529 8.0 8
  147.03851 11.0 11
  147.04764 8.0 8
  149.06252 12.0 12
  152.00764 27.0 27
  152.01753 10.0 10
  152.0558 5.0 5
  152.98807 12.0 12
  152.99629 14.0 14
  153.01686 589.0 588
  154.02023 46.0 46
  155.02492 14.0 14
  155.04984 9.0 9
  156.04778 5.0 5
  156.05551 9.0 9
  157.05406 6.0 6
  158.06415 6.0 6
  159.86426 5.0 5
  160.01213 52.0 52
  160.04733 10.0 10
  160.9968 6.0 6
  161.02332 6.0 6
  161.06172 80.0 80
  162.06514 10.0 10
  164.03558 7.0 7
  164.99976 14.0 14
  165.01508 268.0 268
  166.01723 12.0 12
  166.02679 21.0 21
  166.57419 11.0 11
  167.03668 9.0 9
  168.05659 11.0 11
  171.03868 19.0 19
  171.04645 7.0 7
  171.06059 9.0 9
  171.07809 8.0 8
  171.0921 9.0 9
  172.03754 8.0 8
  173.0618 25.0 25
  175.07541 18.0 18
  176.04291 13.0 13
  180.67473 7.0 7
  183.03967 9.0 9
  183.93921 8.0 8
  184.04089 37.0 37
  184.05193 101.0 101
  185.03734 7.0 7
  185.05951 63.0 63
  186.03377 5.0 5
  187.04327 14.0 14
  187.05101 8.0 8
  188.04648 11.0 11
  188.07872 8.0 8
  189.05173 8.0 8
  189.06007 5.0 5
  192.1777 8.0 8
  199.08327 13.0 13
  199.95789 6.0 6
  201.05272 120.0 120
  202.02188 10.0 10
  202.0611 32.0 32
  202.07565 11.0 11
  203.02399 8.0 8
  203.05865 6.0 6
  204.04472 13.0 13
  205.01242 8.0 8
  209.05984 6.0 6
  212.04836 55.0 55
  212.35156 5.0 5
  213.02089 8.0 8
  213.03485 14.0 14
  213.0527 80.0 80
  214.04166 11.0 11
  214.06059 13.0 13
  215.03369 8.0 8
  215.04439 14.0 14
  216.04102 5.0 5
  217.07567 12.0 12
  218.05478 6.0 6
  219.03548 21.0 21
  223.03925 8.0 8
  224.02988 7.0 7
  225.03839 8.0 8
  227.06641 20.0 20
  227.07912 6.0 6
  228.03288 17.0 17
  229.04912 566.0 565
  229.10521 6.0 6
  230.03069 11.0 11
  230.0555 924.0 923
  231.03645 16.0 16
  231.0497 42.0 42
  231.06172 131.0 131
  232.02763 10.0 10
  232.06058 11.0 11
  232.07208 8.0 8
  233.03137 6.0 6
  233.04933 6.0 6
  233.08037 5.0 5
  239.58876 6.0 6
  240.03354 23.0 23
  241.02242 5.0 5
  241.05272 79.0 79
  241.07181 11.0 11
  242.04344 15.0 15
  242.05461 52.0 52
  243.01839 11.0 11
  243.02745 12.0 12
  243.05673 6.0 6
  244.0347 6.0 6
  244.06396 11.0 11
  244.0849 9.0 9
  245.08429 31.0 31
  246.07735 5.0 5
  255.05859 6.0 6
  255.07109 22.0 22
  256.06323 8.0 8
  256.99274 8.0 8
  257.04218 214.0 214
  258.00772 13.0 13
  258.05145 1000.0 999
  259.0206 6.0 6
  259.05197 92.0 92
  259.06433 19.0 19
  259.17426 8.0 8
  259.20468 6.0 6
  260.04858 12.0 12
  268.03632 25.0 25
  268.43381 6.0 6
  269.02011 14.0 14
  269.04614 183.0 183
  270.03021 6.0 6
  270.0498 44.0 44
  271.0195 17.0 17
  271.04337 7.0 7
  271.06012 9.0 9
  272.04166 21.0 21
  272.06406 102.0 102
  273.06293 13.0 13
  273.07791 16.0 16
  275.08377 6.0 6
  283.06168 8.0 8
  285.03723 26.0 26
  285.04764 12.0 12
  285.64676 5.0 5
  286.00089 7.0 7
  286.02072 22.0 22
  286.04877 466.0 466
  286.8186 8.0 8
  287.02762 13.0 13
  287.04144 28.0 28
  287.05539 25.0 25
  287.07056 8.0 8
  288.04288 5.0 5
  288.05466 28.0 28
  299.05219 5.0 5
  300.05463 7.0 7
  301.04449 26.0 26
  301.07034 962.0 961
//