ACCESSION: MSBNK-RIKEN-PR304035
RECORD_TITLE: Schisandrin; 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$NAME: Schisandrin
CH$COMPOUND_CLASS: Hydrolyzable tannins
CH$FORMULA: C₂₄H₃₂O₇
CH$EXACT_MASS: 432.513
CH$SMILES: COC1=C(OC)C(OC)=C2C(CC(C)C(C)(O)CC3=CC(OC)=C(OC)C(OC)=C23)=C1
CH$IUPAC: InChI=1S/C24H32O7/c1-13-9-14-10-16(26-3)20(28-5)22(30-7)18(14)19-15(12-24(13,2)25)11-17(27-4)21(29-6)23(19)31-8/h10-11,13,25H,9,12H2,1-8H3
CH$LINK: INCHIKEY YEFOAORQXAOVJQ-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 7.655766
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 433.2220798

PK$SPLASH: splash10-014i-0009800000-c6f6b08954ac6d1e51f5
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
  155.0854 5.0 5
  181.08197 5.0 5
  212.08174 6.0 6
  234.09586 6.0 6
  257.1243 6.0 6
  258.08252 7.0 7
  271.09988 5.0 5
  272.10196 14.0 14
  273.07568 6.0 6
  280.06793 6.0 6
  282.10349 7.0 7
  283.09637 5.0 5
  283.10638 5.0 5
  284.10306 8.0 8
  285.09921 7.0 7
  286.11917 5.0 5
  291.14847 6.0 6
  293.07492 7.0 7
  295.13293 5.0 5
  298.11407 6.0 6
  299.11319 11.0 11
  299.12659 6.0 6
  300.09552 11.0 11
  300.1153 8.0 8
  301.12155 8.0 8
  306.116 8.0 8
  307.13446 7.0 7
  310.1622 6.0 6
  311.1297 6.0 6
  313.11292 23.0 23
  314.0993 6.0 6
  314.11496 14.0 14
  315.11172 8.0 8
  315.12793 24.0 24
  316.1012 16.0 16
  316.13553 11.0 11
  317.10654 16.0 16
  322.15488 11.0 11
  322.16818 10.0 10
  323.12271 25.0 25
  323.1412 5.0 5
  324.13586 11.0 11
  327.12265 18.0 18
  327.13651 11.0 11
  327.17029 8.0 8
  328.12775 41.0 41
  329.11276 10.0 10
  329.13373 18.0 18
  330.11041 9.0 9
  330.14481 32.0 32
  330.16061 7.0 7
  331.12012 28.0 28
  331.13196 7.0 7
  332.12326 23.0 23
  337.13916 8.0 8
  338.15268 57.0 57
  339.13394 9.0 9
  339.15332 7.0 7
  339.16629 9.0 9
  342.14645 50.0 50
  343.11639 8.0 8
  343.16748 5.0 5
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  346.1395 99.0 99
  347.1496 30.0 30
  352.1568 9.0 9
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  353.17001 30.0 30
  353.18942 13.0 13
  354.13974 11.0 11
  354.15753 6.0 6
  354.17252 10.0 10
  354.18939 12.0 12
  355.13513 6.0 6
  355.1601 9.0 9
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  358.17093 9.0 9
  359.15198 53.0 53
  360.1709 12.0 12
  361.16968 6.0 6
  368.15872 5.0 5
  369.14041 6.0 6
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  369.17239 69.0 69
  370.14389 7.0 7
  370.17178 33.0 33
  371.14542 6.0 6
  373.1525 5.0 5
  373.17059 41.0 41
  383.18826 5.0 5
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  385.15936 6.0 6
  385.17465 5.0 5
  385.19485 34.0 34
  385.21194 6.0 6
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  400.1853 50.0 50
  400.19684 19.0 19
  401.19482 15.0 15
  415.15961 6.0 6
  415.21191 1000.0 999
  416.1842 12.0 12
  416.21783 201.0 201
  417.19647 6.0 6
  417.2207 27.0 27
  432.20526 23.0 23
  432.22211 21.0 21
  433.18176 10.0 10
  433.21677 148.0 148
//