ACCESSION: MSBNK-RIKEN-PR304027
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$SPLASH: splash10-014i-0009800000-4a350ed8151cdf68b34e
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
  243.10168 8.0 8
  257.07913 8.0 8
  266.09918 8.0 8
  271.09637 6.0 6
  272.10095 8.0 8
  282.09866 7.0 7
  283.08368 5.0 5
  283.10477 6.0 6
  285.06952 9.0 9
  285.08597 7.0 7
  286.11517 5.0 5
  288.09003 6.0 6
  299.08676 7.0 7
  300.0997 11.0 11
  300.13721 21.0 21
  301.1077 17.0 17
  302.10306 9.0 9
  303.112 5.0 5
  303.12659 12.0 12
  307.14099 7.0 7
  310.11639 6.0 6
  310.15576 9.0 9
  311.08356 6.0 6
  311.12482 7.0 7
  313.09821 6.0 6
  313.11267 19.0 19
  315.12485 38.0 38
  316.10471 10.0 10
  322.10159 5.0 5
  322.15067 28.0 28
  322.17035 15.0 15
  323.1272 7.0 7
  323.16647 10.0 10
  324.16647 5.0 5
  325.14444 9.0 9
  327.10931 5.0 5
  327.11862 12.0 12
  327.14621 8.0 8
  328.12778 30.0 30
  329.10562 15.0 15
  329.12592 14.0 14
  329.13812 9.0 9
  330.14291 38.0 38
  331.11572 37.0 37
  332.11584 10.0 10
  332.13315 6.0 6
  333.12778 6.0 6
  338.14847 54.0 54
  338.16309 23.0 23
  339.14526 15.0 15
  340.1568 7.0 7
  341.1185 6.0 6
  341.14618 14.0 14
  341.16553 6.0 6
  342.14526 38.0 38
  343.14111 7.0 7
  343.15372 9.0 9
  344.12274 9.0 9
  345.12006 7.0 7
  345.14343 11.0 11
  346.14026 98.0 98
  347.13489 12.0 12
  347.14618 11.0 11
  348.16025 5.0 5
  352.15695 5.0 5
  353.14008 8.0 8
  353.16656 13.0 13
  353.18277 34.0 34
  354.13995 27.0 27
  354.1799 10.0 10
  355.14746 9.0 9
  356.16315 6.0 6
  357.16254 7.0 7
  357.1803 6.0 6
  358.1308 5.0 5
  358.14944 7.0 7
  359.14969 38.0 38
  360.1377 6.0 6
  360.14777 9.0 9
  361.1568 11.0 11
  361.17291 6.0 6
  369.17117 110.0 110
  370.14984 9.0 9
  370.17941 28.0 28
  371.17819 10.0 10
  372.15195 16.0 16
  373.16168 34.0 34
  373.18118 6.0 6
  383.19357 9.0 9
  384.1926 321.0 321
  385.15631 13.0 13
  385.18774 74.0 74
  385.2059 26.0 26
  386.18695 15.0 15
  400.18365 39.0 39
  402.19296 6.0 6
  415.21057 1000.0 999
  416.21091 218.0 218
  417.21732 20.0 20
  432.19617 18.0 18
  432.2124 51.0 51
  432.23523 8.0 8
  433.21405 109.0 109
  433.23257 28.0 28
//