ACCESSION: MSBNK-RIKEN-PR306445
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$SPLASH: splash10-1159-1940000000-c3347e3d2920b7f547a3
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
  63.02253 142.0 142
  64.0192 5.0 5
  64.99652 6.0 6
  65.00456 34.0 34
  80.43226 8.0 8
  83.01058 39.0 39
  83.01561 108.0 108
  83.23417 8.0 8
  84.01701 5.0 5
  85.48518 11.0 11
  91.01985 12.0 12
  92.02477 6.0 6
  92.03214 8.0 8
  93.03595 6.0 6
  94.00439 21.0 21
  95.00779 12.0 12
  95.01456 15.0 15
  100.37011 7.0 7
  104.02229 14.0 14
  104.02865 15.0 15
  107.0132 597.0 596
  108.01938 112.0 112
  109.01527 7.0 7
  110.47487 7.0 7
  119.02107 6.0 6
  120.0182 74.0 74
  120.02481 36.0 36
  121.02138 6.0 6
  121.99881 98.0 98
  123.0103 8.0 8
  130.03503 8.0 8
  130.03931 5.0 5
  131.04793 9.0 9
  132.01933 189.0 189
  133.02522 9.0 9
  133.99586 6.0 6
  135.00609 29.0 29
  135.0143 6.0 6
  136.00397 6.0 6
  136.01488 82.0 82
  136.02481 6.0 6
  143.04778 11.0 11
  147.65508 8.0 8
  149.32996 6.0 6
  149.99547 20.0 20
  151.0022 1000.0 999
  152.00241 44.0 44
  152.01173 28.0 28
  155.04897 9.0 9
  156.05962 61.0 61
  158.03807 7.0 7
  163.00189 175.0 175
  164.01132 328.0 328
  164.99925 6.0 6
  165.01445 32.0 32
  167.04259 13.0 13
  167.04727 6.0 6
  175.03735 6.0 6
  175.76221 6.0 6
  178.99991 6.0 6
  183.04674 5.0 5
  184.03912 9.0 9
  184.05148 5.0 5
  187.03525 5.0 5
  191.00069 17.0 17
  193.02208 6.0 6
  199.03862 41.0 41
  200.04488 47.0 47
  210.02823 5.0 5
  211.03683 98.0 98
  211.04909 21.0 21
  211.15956 7.0 7
  212.04628 43.0 43
  212.05429 12.0 12
  213.01611 9.0 9
  213.05423 25.0 25
  215.59212 5.0 5
  218.02112 5.0 5
  225.97871 12.0 12
  226.02518 6.0 6
  227.0343 125.0 125
  228.03931 48.0 48
  239.03008 31.0 31
  239.41965 5.0 5
  240.03931 40.0 40
  240.05692 7.0 7
  255.02422 130.0 130
  255.04736 6.0 6
  256.02753 16.0 16
  256.03882 11.0 11
  257.03351 5.0 5
  267.05026 12.0 12
  269.74817 9.0 9
  270.24948 6.0 6
  283.02307 141.0 141
  284.03287 522.0 521
  285.03342 116.0 116
  286.03418 12.0 12
//