ACCESSION: MSBNK-RIKEN-PR303859
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$SPLASH: splash10-014i-0009600000-fe985b2ac82e1ba5b3a1
PK$NUM_PEAK: 139
PK$PEAK: m/z int. rel.int.
  244.10666 6.0 6
  268.09796 7.0 7
  270.08856 18.0 18
  271.09613 12.0 12
  272.10526 12.0 12
  281.08731 7.0 7
  282.10165 8.0 8
  283.0845 6.0 6
  283.10086 14.0 14
  285.10236 19.0 19
  285.11505 15.0 15
  286.10364 8.0 8
  286.11435 6.0 6
  288.09946 11.0 11
  289.09906 5.0 5
  291.12439 7.0 7
  292.10812 6.0 6
  294.13116 7.0 7
  295.10507 6.0 6
  295.13074 13.0 13
  297.07336 6.0 6
  299.08484 10.0 10
  299.12256 22.0 22
  300.09326 7.0 7
  301.09149 12.0 12
  305.10825 8.0 8
  306.11005 7.0 7
  307.13852 17.0 17
  309.10867 5.0 5
  309.13998 8.0 8
  310.11819 16.0 16
  312.08545 12.0 12
  313.10532 12.0 12
  313.11761 14.0 14
  315.09744 7.0 7
  315.12418 41.0 41
  316.09598 20.0 20
  316.1228 19.0 19
  317.1116 5.0 5
  317.1666 6.0 6
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  322.11966 25.0 25
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  323.12421 16.0 16
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  326.16403 5.0 5
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  328.12256 36.0 36
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  369.14059 6.0 6
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  371.18103 5.0 5
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  373.16467 50.0 50
  383.19 15.0 15
  384.12677 5.0 5
  384.19363 348.0 348
  385.14709 12.0 12
  385.16028 27.0 27
  385.19498 113.0 113
  386.17996 14.0 14
  386.19693 11.0 11
  389.20294 8.0 8
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  401.17276 8.0 8
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  415.1684 8.0 8
  415.20975 1000.0 999
  415.26382 5.0 5
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  416.21402 217.0 217
  417.21152 43.0 43
  417.2272 22.0 22
  432.21213 75.0 75
  433.17786 5.0 5
  433.22052 149.0 149
//