ACCESSION: MSBNK-RIKEN-PR304038
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$SPLASH: splash10-05g3-0092000000-c56f1525dc4d97491e0c
PK$NUM_PEAK: 286
PK$PEAK: m/z int. rel.int.
  83.0849 53.0 53
  93.07718 43.0 43
  105.05791 45.0 45
  106.09013 96.0 96
  123.08749 53.0 53
  129.06812 43.0 43
  148.04234 43.0 43
  158.07672 72.0 72
  161.05943 53.0 53
  162.06879 45.0 45
  165.0732 43.0 43
  172.04329 56.0 56
  173.06134 53.0 53
  173.0925 45.0 45
  175.11754 72.0 72
  180.0596 66.0 66
  181.05397 43.0 43
  182.06868 128.0 128
  185.05911 104.0 104
  190.06265 43.0 43
  194.07832 43.0 43
  197.04269 43.0 43
  197.06017 43.0 43
  197.07143 43.0 43
  198.0694 51.0 51
  198.08704 59.0 59
  199.06654 48.0 48
  199.08159 43.0 43
  201.08757 59.0 59
  202.04861 61.0 61
  202.06094 45.0 45
  202.09271 53.0 53
  206.0744 51.0 51
  208.06812 45.0 45
  208.09503 69.0 69
  209.07524 61.0 61
  209.09254 56.0 56
  209.84494 56.0 56
  210.04147 114.0 114
  210.07388 43.0 43
  211.04803 43.0 43
  211.06567 43.0 43
  211.08353 43.0 43
  212.08954 85.0 85
  213.10628 48.0 48
  214.05804 104.0 104
  215.0945 48.0 48
  215.96129 48.0 48
  217.25237 43.0 43
  218.09045 64.0 64
  220.09093 43.0 43
  222.06635 48.0 48
  223.06982 64.0 64
  224.08369 162.0 162
  225.05304 69.0 69
  225.0771 48.0 48
  225.10252 120.0 120
  226.05664 64.0 64
  226.0934 45.0 45
  226.10518 114.0 114
  227.0616 90.0 90
  227.66229 45.0 45
  228.07986 136.0 136
  229.07001 59.0 59
  229.08182 43.0 43
  230.04898 45.0 45
  230.06828 61.0 61
  230.09589 53.0 53
  231.06828 43.0 43
  231.56631 43.0 43
  231.90285 43.0 43
  232.09361 48.0 48
  234.06642 48.0 48
  235.0811 101.0 101
  235.75124 43.0 43
  237.08904 53.0 53
  238.07193 48.0 48
  238.08453 48.0 48
  239.05232 51.0 51
  239.07022 93.0 93
  239.09357 43.0 43
  239.1143 88.0 88
  239.39421 61.0 61
  240.07152 202.0 202
  241.04276 48.0 48
  241.05315 43.0 43
  241.07219 45.0 45
  241.09036 290.0 290
  242.05925 66.0 66
  242.07701 43.0 43
  242.09326 112.0 112
  242.11865 80.0 80
  243.07135 202.0 202
  243.0905 96.0 96
  243.10046 56.0 56
  244.07443 43.0 43
  245.09132 178.0 178
  246.09581 45.0 45
  248.11572 53.0 53
  248.12233 117.0 117
  249.04195 43.0 43
  249.09044 85.0 85
  249.10156 53.0 53
  249.1386 43.0 43
  250.06007 51.0 51
  250.06984 43.0 43
  250.13466 43.0 43
  251.07532 98.0 98
  251.10953 51.0 51
  252.11266 43.0 43
  252.20691 53.0 53
  253.0853 53.0 53
  253.10121 43.0 43
  253.12407 61.0 61
  254.0463 43.0 43
  254.08612 178.0 178
  255.024 53.0 53
  255.05865 66.0 66
  255.0898 98.0 98
  255.11046 43.0 43
  255.12074 56.0 56
  256.04953 45.0 45
  256.06226 53.0 53
  256.07272 43.0 43
  256.10541 43.0 43
  256.11676 96.0 96
  256.12509 48.0 48
  257.06903 93.0 93
  257.08298 327.0 327
  257.11478 45.0 45
  257.69916 43.0 43
  258.06079 43.0 43
  258.08804 90.0 90
  258.40271 43.0 43
  259.03491 43.0 43
  259.11789 48.0 48
  260.08649 64.0 64
  260.09628 45.0 45
  261.10373 64.0 64
  261.12863 53.0 53
  261.19543 48.0 48
  262.1091 48.0 48
  263.09811 117.0 117
  263.11328 152.0 152
  264.09476 45.0 45
  264.11151 149.0 149
  264.12155 51.0 51
  265.09457 66.0 66
  265.12701 53.0 53
  266.09048 43.0 43
  266.13556 90.0 90
  267.05405 122.0 122
  267.07639 69.0 69
  267.0965 53.0 53
  267.99655 43.0 43
  268.07272 48.0 48
  268.72382 51.0 51
  269.08365 327.0 327
  269.11676 43.0 43
  270.08112 45.0 45
  270.091 43.0 43
  270.10434 43.0 43
  270.11963 53.0 53
  271.04346 59.0 59
  271.06036 43.0 43
  271.09872 168.0 168
  272.09528 53.0 53
  272.1091 85.0 85
  273.06631 226.0 226
  273.08087 117.0 117
  273.09116 149.0 149
  274.07816 48.0 48
  274.09247 101.0 101
  275.10715 56.0 56
  275.11664 98.0 98
  275.14789 48.0 48
  276.13742 45.0 45
  277.0744 48.0 48
  277.09491 178.0 178
  277.11401 85.0 85
  277.12405 51.0 51
  278.086 43.0 43
  278.11316 43.0 43
  278.12671 43.0 43
  279.04239 72.0 72
  279.05591 43.0 43
  279.09027 45.0 45
  279.09766 109.0 109
  279.11057 77.0 77
  279.13464 56.0 56
  280.06952 56.0 56
  280.15002 61.0 61
  281.08353 53.0 53
  281.13129 43.0 43
  282.07242 43.0 43
  282.12549 53.0 53
  283.0603 146.0 146
  283.0936 45.0 45
  283.10428 93.0 93
  283.12827 61.0 61
  284.11459 101.0 101
  284.8009 66.0 66
  285.05627 45.0 45
  285.08087 449.0 449
  285.10733 239.0 239
  285.12201 51.0 51
  286.04526 43.0 43
  286.07709 154.0 154
  286.08728 96.0 96
  287.07974 106.0 106
  287.09811 43.0 43
  288.10461 43.0 43
  288.11856 45.0 45
  289.90228 48.0 48
  290.11584 96.0 96
  290.14352 45.0 45
  291.08609 133.0 133
  291.10181 253.0 253
  291.13339 56.0 56
  292.1131 43.0 43
  293.10092 120.0 120
  293.11697 146.0 146
  293.13837 51.0 51
  294.11417 48.0 48
  294.12979 117.0 117
  295.05829 43.0 43
  295.10031 184.0 184
  295.14001 194.0 194
  295.15799 66.0 66
  296.09921 45.0 45
  297.07651 48.0 48
  297.08609 45.0 45
  297.10736 88.0 88
  298.07635 53.0 53
  299.0715 45.0 45
  299.08459 149.0 149
  299.13928 88.0 88
  300.10779 106.0 106
  301.00351 61.0 61
  301.06723 88.0 88
  301.07806 178.0 178
  301.09534 53.0 53
  303.12308 51.0 51
  304.10367 45.0 45
  304.51782 43.0 43
  306.08398 43.0 43
  307.11703 104.0 104
  307.12955 287.0 287
  308.10971 157.0 157
  310.1282 43.0 43
  311.08212 53.0 53
  311.09457 112.0 112
  311.12994 176.0 176
  312.09616 56.0 56
  312.13754 48.0 48
  313.03699 72.0 72
  313.10455 43.0 43
  313.1189 43.0 43
  313.13727 51.0 51
  313.15198 53.0 53
  314.15585 45.0 45
  315.11813 191.0 191
  315.13562 43.0 43
  316.08789 43.0 43
  317.10049 43.0 43
  317.1113 64.0 64
  321.14743 53.0 53
  322.07996 48.0 48
  322.14581 43.0 43
  322.15735 109.0 109
  323.08612 69.0 69
  323.13098 1000.0 999
  323.17197 53.0 53
  324.138 114.0 114
  325.1199 109.0 109
  325.14944 85.0 85
  327.11874 74.0 74
  327.14853 43.0 43
  331.10205 45.0 45
  337.15405 51.0 51
  339.09671 48.0 48
  339.16739 168.0 168
  340.15515 43.0 43
  341.1485 45.0 45
  354.14999 144.0 144
  355.1528 45.0 45
//