ACCESSION: MSBNK-RIKEN-PR303871
RECORD_TITLE: Schizandrin; 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$NAME: Schizandrin
CH$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 7.59405
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$SPLASH: splash10-00di-0092000000-3ea189bf9402fbc6ba04
PK$NUM_PEAK: 483
PK$PEAK: m/z int. rel.int.
  81.06837 24.0 24
  91.05656 28.0 28
  96.06291 49.0 49
  97.02116 24.0 24
  123.04482 35.0 35
  128.06543 22.0 22
  129.07005 22.0 22
  131.08296 31.0 31
  135.07042 24.0 24
  135.07825 38.0 38
  142.07628 33.0 33
  147.08499 47.0 47
  152.05727 24.0 24
  153.05318 49.0 49
  153.0658 28.0 28
  154.07506 30.0 30
  155.08533 58.0 58
  155.09839 34.0 34
  156.04939 30.0 30
  157.08708 25.0 25
  162.10231 54.0 54
  165.06978 28.0 28
  166.07568 25.0 25
  167.07404 22.0 22
  167.08743 33.0 33
  168.83571 24.0 24
  169.06694 59.0 59
  171.07912 25.0 25
  171.08556 64.0 64
  172.09172 24.0 24
  173.06233 22.0 22
  173.09372 28.0 28
  174.0681 43.0 43
  175.08179 22.0 22
  178.077 50.0 50
  179.06737 24.0 24
  179.07562 43.0 43
  179.08981 22.0 22
  179.55505 24.0 24
  181.05603 45.0 45
  181.06726 26.0 26
  181.09929 24.0 24
  181.10794 50.0 50
  181.70638 25.0 25
  182.03046 33.0 33
  182.06874 49.0 49
  183.0386 26.0 26
  183.07925 49.0 49
  184.09488 22.0 22
  184.20314 25.0 25
  185.05653 39.0 39
  185.1002 26.0 26
  186.08006 79.0 79
  187.02368 24.0 24
  188.33708 24.0 24
  189.09247 22.0 22
  191.09578 45.0 45
  192.05997 33.0 33
  193.07576 30.0 30
  193.09822 28.0 28
  195.04657 26.0 26
  196.04068 26.0 26
  197.06007 109.0 109
  197.06796 28.0 28
  197.0909 29.0 29
  198.07086 125.0 125
  198.10909 22.0 22
  199.06894 52.0 52
  199.07909 62.0 62
  199.0899 26.0 26
  199.11841 22.0 22
  199.28685 24.0 24
  199.84615 24.0 24
  200.08464 30.0 30
  201.0901 96.0 96
  202.05469 33.0 33
  203.0679 22.0 22
  203.08813 26.0 26
  203.09782 35.0 35
  204.09842 28.0 28
  205.10249 22.0 22
  207.03841 29.0 29
  207.07069 26.0 26
  208.07924 22.0 22
  208.09013 30.0 30
  209.12808 22.0 22
  210.05867 26.0 26
  210.09425 28.0 28
  210.10291 22.0 22
  210.98836 29.0 29
  211.0347 30.0 30
  211.0699 101.0 101
  211.0808 89.0 89
  211.10539 31.0 31
  212.03687 26.0 26
  212.08409 123.0 123
  212.95689 26.0 26
  213.05513 98.0 98
  213.08281 94.0 94
  214.06496 161.0 161
  214.09351 30.0 30
  214.12924 25.0 25
  215.06572 102.0 102
  215.08261 22.0 22
  215.09741 22.0 22
  216.08014 34.0 34
  216.11729 33.0 33
  217.05582 30.0 30
  217.08708 112.0 112
  218.06966 26.0 26
  218.10632 30.0 30
  219.06226 25.0 25
  219.08124 35.0 35
  219.08948 37.0 37
  219.10135 33.0 33
  221.07773 30.0 30
  221.22453 38.0 38
  222.10529 28.0 28
  223.04469 22.0 22
  223.06696 81.0 81
  223.07913 54.0 54
  223.09419 29.0 29
  223.10651 72.0 72
  224.04672 26.0 26
  224.12175 22.0 22
  225.04813 54.0 54
  225.05867 59.0 59
  225.07532 22.0 22
  225.09271 83.0 83
  226.0575 34.0 34
  226.07443 31.0 31
  226.11024 71.0 71
  227.04086 30.0 30
  227.05971 75.0 75
  227.07489 105.0 105
  227.10826 39.0 39
  228.07069 151.0 151
  228.08429 182.0 182
  228.10957 71.0 71
  228.5193 26.0 26
  229.69705 24.0 24
  230.05145 29.0 29
  230.06068 106.0 106
  230.08899 22.0 22
  231.06625 38.0 38
  231.08623 22.0 22
  232.08594 22.0 22
  233.09909 81.0 81
  234.11021 46.0 46
  234.14476 49.0 49
  234.55038 39.0 39
  235.07277 49.0 49
  235.09055 45.0 45
  235.11037 52.0 52
  235.11955 46.0 46
  236.07777 22.0 22
  236.1008 55.0 55
  237.05019 24.0 24
  237.06061 52.0 52
  237.07217 64.0 64
  237.08603 176.0 176
  237.11861 24.0 24
  237.13077 49.0 49
  237.1445 28.0 28
  238.05463 26.0 26
  238.09207 55.0 55
  239.06125 54.0 54
  239.07021 129.0 129
  239.10858 105.0 105
  239.1279 50.0 50
  240.0654 25.0 25
  240.07861 133.0 133
  240.1053 51.0 51
  241.04828 114.0 114
  241.08133 243.0 243
  241.09685 80.0 80
  241.11635 109.0 109
  242.04318 34.0 34
  242.05629 152.0 152
  242.09583 150.0 150
  242.12918 34.0 34
  243.06508 176.0 176
  243.07904 33.0 33
  244.07414 72.0 72
  244.9968 42.0 42
  245.05611 49.0 49
  245.07558 119.0 119
  246.07889 26.0 26
  246.08879 22.0 22
  247.05934 43.0 43
  247.07689 62.0 62
  248.07045 20.0 20
  248.08688 110.0 110
  248.11827 45.0 45
  249.08896 134.0 134
  249.12355 31.0 31
  250.05373 35.0 35
  250.09395 50.0 50
  250.10471 71.0 71
  251.07164 31.0 31
  251.09576 54.0 54
  251.10657 105.0 105
  251.12105 28.0 28
  252.08018 104.0 104
  252.10881 76.0 76
  252.12076 26.0 26
  253.04366 62.0 62
  253.0555 54.0 54
  253.09125 98.0 98
  253.11815 43.0 43
  253.97218 26.0 26
  254.04219 22.0 22
  254.06187 22.0 22
  254.089 168.0 168
  254.09906 148.0 148
  255.05109 34.0 34
  255.06445 207.0 207
  255.07166 71.0 71
  255.10353 139.0 139
  255.14194 30.0 30
  256.04578 22.0 22
  256.08252 55.0 55
  256.10773 47.0 47
  256.1207 28.0 28
  256.16995 22.0 22
  256.99033 28.0 28
  257.04227 50.0 50
  257.05841 66.0 66
  257.07315 165.0 165
  257.08746 188.0 188
  257.11893 67.0 67
  257.12546 34.0 34
  258.04672 22.0 22
  258.07404 114.0 114
  258.08612 62.0 62
  258.11926 28.0 28
  259.05826 93.0 93
  259.08722 55.0 55
  259.10876 24.0 24
  261.08014 38.0 38
  261.08835 66.0 66
  261.10309 22.0 22
  262.07919 25.0 25
  262.09692 84.0 84
  262.10904 31.0 31
  263.08575 26.0 26
  263.1069 253.0 253
  264.02841 28.0 28
  264.07541 104.0 104
  264.10992 119.0 119
  264.12265 52.0 52
  264.26337 45.0 45
  265.08597 252.0 252
  265.11734 54.0 54
  265.1315 71.0 71
  266.06293 24.0 24
  266.07962 29.0 29
  266.09082 77.0 77
  266.10205 66.0 66
  266.1272 148.0 148
  266.14651 34.0 34
  267.05002 41.0 41
  267.06876 85.0 85
  267.10699 160.0 160
  267.12943 68.0 68
  267.96887 37.0 37
  268.04568 26.0 26
  268.05942 49.0 49
  268.07196 151.0 151
  268.09149 56.0 56
  268.10999 73.0 73
  268.12323 22.0 22
  268.16095 24.0 24
  269.04544 22.0 22
  269.08115 357.0 357
  269.09717 68.0 68
  269.10757 25.0 25
  270.05164 59.0 59
  270.07834 46.0 46
  270.09009 226.0 226
  270.11346 29.0 29
  271.02594 35.0 35
  271.04135 34.0 34
  271.05664 112.0 112
  271.08554 119.0 119
  271.10095 226.0 226
  271.12646 41.0 41
  271.14227 26.0 26
  272.06244 100.0 100
  272.0993 123.0 123
  272.11288 59.0 59
  272.18253 28.0 28
  273.07498 310.0 310
  273.08661 130.0 130
  273.10782 58.0 58
  274.06381 73.0 73
  274.07474 47.0 47
  274.09668 31.0 31
  275.09845 26.0 26
  276.07898 29.0 29
  276.10132 126.0 126
  276.12274 172.0 172
  277.08466 72.0 72
  277.10922 81.0 81
  277.12524 114.0 114
  278.09207 26.0 26
  278.13123 100.0 100
  279.05832 59.0 59
  279.08099 31.0 31
  279.09613 104.0 104
  279.11411 54.0 54
  279.13953 133.0 133
  279.15073 46.0 46
  280.09195 28.0 28
  280.11224 126.0 126
  280.14227 62.0 62
  281.07938 151.0 151
  281.10052 24.0 24
  281.12048 47.0 47
  281.14783 30.0 30
  282.08716 272.0 272
  282.11456 56.0 56
  283.03796 25.0 25
  283.05911 70.0 70
  283.09335 243.0 243
  283.11044 22.0 22
  284.0762 64.0 64
  284.10205 214.0 214
  284.11517 144.0 144
  285.04163 22.0 22
  285.07553 344.0 344
  285.10059 238.0 238
  285.11676 147.0 147
  285.16864 24.0 24
  286.02023 29.0 29
  286.04004 31.0 31
  286.07697 152.0 152
  286.09146 88.0 88
  286.12045 31.0 31
  287.04901 22.0 22
  287.08871 108.0 108
  287.10849 51.0 51
  287.12891 22.0 22
  288.09448 119.0 119
  288.11914 38.0 38
  288.21854 29.0 29
  289.07748 34.0 34
  289.09332 83.0 83
  289.11887 25.0 25
  290.09775 25.0 25
  291.07343 24.0 24
  291.09509 73.0 73
  291.10931 133.0 133
  291.13712 26.0 26
  292.10123 54.0 54
  292.11191 80.0 80
  292.12613 58.0 58
  292.15387 56.0 56
  292.8927 28.0 28
  292.90714 34.0 34
  293.07739 63.0 63
  293.08957 24.0 24
  293.11655 139.0 139
  293.13364 59.0 59
  293.15079 24.0 24
  294.0694 24.0 24
  294.08124 71.0 71
  294.09525 22.0 22
  294.1203 144.0 144
  294.99139 24.0 24
  295.06079 26.0 26
  295.07318 46.0 46
  295.09808 152.0 152
  295.13812 525.0 524
  296.10239 98.0 98
  296.11945 106.0 106
  296.13251 51.0 51
  296.14374 52.0 52
  296.55276 26.0 26
  297.06787 26.0 26
  297.08179 28.0 28
  297.1113 173.0 173
  297.52753 24.0 24
  298.05789 31.0 31
  298.07605 71.0 71
  298.09 148.0 148
  298.1127 28.0 28
  299.06726 26.0 26
  299.07626 26.0 26
  299.09164 59.0 59
  299.12836 189.0 189
  300.05304 24.0 24
  300.08597 50.0 50
  300.10342 102.0 102
  300.11795 49.0 49
  301.04187 22.0 22
  301.06558 87.0 87
  301.0842 151.0 151
  301.10999 91.0 91
  302.07782 31.0 31
  302.10843 71.0 71
  302.13055 45.0 45
  303.06555 25.0 25
  303.08759 24.0 24
  303.1286 24.0 24
  305.08121 37.0 37
  305.09323 24.0 24
  305.12427 22.0 22
  306.08298 38.0 38
  307.08954 77.0 77
  307.10416 192.0 192
  307.13538 579.0 578
  307.15497 43.0 43
  307.16888 22.0 22
  308.08054 25.0 25
  308.09903 148.0 148
  308.11401 68.0 68
  308.13943 231.0 231
  308.17474 28.0 28
  309.10428 105.0 105
  309.11548 51.0 51
  309.14185 49.0 49
  310.09656 34.0 34
  310.11539 77.0 77
  310.14365 63.0 63
  311.09354 58.0 58
  311.10434 55.0 55
  311.12939 106.0 106
  311.15726 93.0 93
  311.5957 22.0 22
  312.09827 63.0 63
  312.13272 71.0 71
  312.15948 33.0 33
  313.09827 55.0 55
  313.11163 52.0 52
  313.1438 28.0 28
  314.12228 80.0 80
  315.1188 105.0 105
  316.08371 30.0 30
  316.09848 54.0 54
  316.11804 33.0 33
  316.13452 52.0 52
  317.10306 26.0 26
  321.1076 87.0 87
  321.12817 35.0 35
  322.09662 26.0 26
  322.11197 58.0 58
  322.12567 30.0 30
  322.14798 22.0 22
  322.16101 31.0 31
  323.09662 89.0 89
  323.12775 1000.0 999
  323.15909 151.0 151
  323.17792 37.0 37
  324.10156 62.0 62
  324.12778 157.0 157
  324.14487 77.0 77
  324.15311 28.0 28
  325.11523 56.0 56
  325.13736 24.0 24
  326.15637 28.0 28
  327.11865 101.0 101
  328.30731 37.0 37
  329.13007 43.0 43
  329.556 26.0 26
  335.12766 22.0 22
  337.10056 31.0 31
  337.15335 29.0 29
  338.09781 29.0 29
  338.15527 282.0 282
  339.12173 164.0 164
  339.15137 138.0 138
  340.11584 56.0 56
  341.14273 59.0 59
  342.14084 26.0 26
  346.20581 28.0 28
  346.2515 28.0 28
  351.10593 24.0 24
  354.13852 56.0 56
  355.1059 25.0 25
  356.12845 25.0 25
  364.95905 28.0 28
  385.16342 31.0 31
//