ACCESSION: MSBNK-RIKEN-PR304031
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$SPLASH: splash10-014i-0009800000-e502d064a6ea3e12105f
PK$NUM_PEAK: 117
PK$PEAK: m/z int. rel.int.
  115.70368 5.0 5
  199.08908 5.0 5
  255.10023 6.0 6
  271.10019 14.0 14
  272.10495 16.0 16
  274.07156 7.0 7
  282.09222 5.0 5
  283.09937 11.0 11
  284.1026 7.0 7
  285.07681 5.0 5
  285.10931 6.0 6
  286.09848 5.0 5
  287.09656 8.0 8
  288.09647 10.0 10
  292.12711 5.0 5
  293.08884 7.0 7
  294.12119 6.0 6
  298.11789 9.0 9
  299.09723 15.0 15
  299.11774 18.0 18
  299.13486 7.0 7
  300.10312 12.0 12
  301.08728 7.0 7
  301.11035 11.0 11
  302.12473 5.0 5
  306.12381 9.0 9
  307.13751 11.0 11
  311.12399 5.0 5
  313.09821 6.0 6
  313.1174 12.0 12
  314.11362 9.0 9
  314.1243 8.0 8
  315.11401 10.0 10
  315.12564 16.0 16
  317.09506 7.0 7
  317.15536 6.0 6
  322.13425 6.0 6
  322.15085 28.0 28
  322.16177 11.0 11
  323.10834 7.0 7
  323.12979 21.0 21
  323.16565 5.0 5
  327.12195 11.0 11
  327.13571 10.0 10
  328.11655 13.0 13
  328.13477 41.0 41
  329.10614 10.0 10
  329.13614 26.0 26
  330.1124 11.0 11
  330.14984 38.0 38
  331.11874 20.0 20
  332.11966 24.0 24
  338.11136 6.0 6
  338.15097 86.0 86
  339.11417 9.0 9
  339.12869 11.0 11
  341.13403 9.0 9
  341.17474 24.0 24
  342.14551 33.0 33
  343.11584 9.0 9
  343.15103 20.0 20
  344.12503 6.0 6
  344.14359 6.0 6
  344.15823 7.0 7
  345.13943 7.0 7
  346.13251 42.0 42
  346.14868 54.0 54
  346.6156 5.0 5
  347.14426 19.0 19
  347.15796 8.0 8
  348.13885 5.0 5
  348.16122 9.0 9
  353.13156 16.0 16
  353.17233 32.0 32
  353.18835 7.0 7
  354.13779 9.0 9
  354.17682 8.0 8
  354.19156 6.0 6
  355.15054 18.0 18
  357.16681 8.0 8
  358.12576 9.0 9
  358.14151 14.0 14
  358.16995 6.0 6
  358.18262 8.0 8
  359.1474 30.0 30
  359.16437 6.0 6
  360.14661 8.0 8
  369.16962 117.0 117
  370.17838 19.0 19
  372.14508 5.0 5
  372.18692 5.0 5
  373.16495 31.0 31
  373.1813 6.0 6
  374.15726 5.0 5
  374.17691 9.0 9
  384.19125 395.0 395
  385.15842 10.0 10
  385.19385 83.0 83
  386.17325 7.0 7
  386.19031 10.0 10
  400.16998 11.0 11
  400.1813 30.0 30
  401.19254 8.0 8
  401.20987 8.0 8
  402.1897 10.0 10
  415.15726 6.0 6
  415.17981 18.0 18
  415.21164 1000.0 999
  416.1915 18.0 18
  416.21289 245.0 245
  417.20798 7.0 7
  417.22485 17.0 17
  432.17343 5.0 5
  432.21332 59.0 59
  433.17114 8.0 8
  433.19064 8.0 8
  433.21799 169.0 169
//