ACCESSION: MSBNK-RIKEN-PR303563
RECORD_TITLE: Magnolol; 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$NAME: Magnolol
CH$COMPOUND_CLASS: Biphenyls and derivatives
CH$FORMULA: C₁₈H₁₈O₂
CH$EXACT_MASS: 266.34
CH$SMILES: OC1=C(C=C(CC=C)C=C1)C1=C(O)C=CC(CC=C)=C1
CH$IUPAC: InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2
CH$LINK: INCHIKEY VVOAZFWZEDHOOU-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 9.205833
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 267.1379563

PK$SPLASH: splash10-0002-0970000000-3a6287ec151828cb6608
PK$NUM_PEAK: 128
PK$PEAK: m/z int. rel.int.
  67.99789 38.0 38
  96.05114 25.0 25
  105.05927 24.0 24
  105.0699 19.0 19
  106.04615 27.0 27
  111.02365 27.0 27
  112.02274 31.0 31
  128.06264 22.0 22
  133.08646 38.0 38
  141.06931 40.0 40
  143.04657 25.0 25
  146.65694 23.0 23
  147.07184 23.0 23
  152.06908 27.0 27
  153.06847 73.0 73
  154.0666 24.0 24
  154.08034 46.0 46
  159.07666 41.0 41
  165.05814 36.0 36
  165.06891 164.0 164
  165.82146 27.0 27
  166.05942 31.0 31
  166.08008 33.0 33
  167.07301 19.0 19
  168.06097 36.0 36
  168.06705 20.0 20
  169.05563 57.0 57
  169.06665 40.0 40
  171.07916 33.0 33
  177.06535 27.0 27
  178.06253 57.0 57
  178.07822 44.0 44
  178.66199 19.0 19
  179.07896 122.0 122
  179.08876 32.0 32
  180.08308 39.0 39
  180.09732 25.0 25
  181.04132 29.0 29
  181.06139 46.0 46
  181.07097 46.0 46
  181.09392 24.0 24
  182.06129 27.0 27
  182.07982 85.0 85
  182.09972 22.0 22
  183.07602 222.0 222
  183.08752 83.0 83
  185.09715 51.0 51
  190.06819 29.0 29
  191.09552 66.0 66
  193.0641 66.0 66
  193.09119 23.0 23
  193.10883 20.0 20
  194.07832 25.0 25
  195.0858 23.0 23
  197.06097 1000.0 999
  197.09479 144.0 144
  197.64774 24.0 24
  198.05 22.0 22
  198.05986 132.0 132
  198.06758 73.0 73
  198.08766 39.0 39
  198.10245 52.0 52
  199.06868 53.0 53
  203.07732 29.0 29
  203.08478 39.0 39
  203.10728 24.0 24
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  206.07724 44.0 44
  207.08203 241.0 241
  207.09265 55.0 55
  208.07761 19.0 19
  208.08975 25.0 25
  208.10625 33.0 33
  209.08839 21.0 21
  210.06039 87.0 87
  210.07448 87.0 87
  211.02167 21.0 21
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  211.07439 586.0 585
  211.11079 22.0 22
  212.06706 24.0 24
  212.08145 19.0 19
  212.0934 39.0 39
  213.20741 22.0 22
  216.07787 25.0 25
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  219.08568 93.0 93
  220.08514 109.0 109
  221.0611 23.0 23
  221.10869 95.0 95
  222.10016 38.0 38
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  223.08055 164.0 164
  223.5782 32.0 32
  224.08632 111.0 111
  224.11995 26.0 26
  224.16579 19.0 19
  225.0862 50.0 50
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  226.08832 55.0 55
  226.10422 110.0 110
  227.09521 66.0 66
  227.11453 20.0 20
  232.08427 29.0 29
  232.09308 19.0 19
  233.09218 24.0 24
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  235.07268 48.0 48
  235.11134 26.0 26
  236.0816 39.0 39
  237.07816 26.0 26
  237.0965 24.0 24
  238.10327 26.0 26
  239.05588 19.0 19
  239.10728 151.0 151
  239.66797 20.0 20
  240.10461 24.0 24
  247.11716 20.0 20
  248.07201 20.0 20
  248.11678 28.0 28
  250.07979 19.0 19
  250.10887 22.0 22
  267.12366 28.0 28
  267.13562 20.0 20
//