ACCESSION: MSBNK-RIKEN-PR303875
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$SPLASH: splash10-014i-0009600000-134f2006ae3953f8e487
PK$NUM_PEAK: 136
PK$PEAK: m/z int. rel.int.
  226.09714 6.0 6
  257.07419 6.0 6
  257.08945 9.0 9
  258.08572 7.0 7
  269.07803 5.0 5
  270.07526 9.0 9
  272.10724 8.0 8
  273.07864 5.0 5
  283.13773 13.0 13
  285.07364 15.0 15
  285.11826 19.0 19
  286.07266 6.0 6
  286.15704 5.0 5
  287.08533 5.0 5
  288.09131 11.0 11
  294.13278 7.0 7
  295.13455 14.0 14
  295.14597 7.0 7
  299.0899 9.0 9
  299.12857 5.0 5
  300.09164 10.0 10
  300.10822 10.0 10
  301.0708 7.0 7
  301.11139 33.0 33
  303.12823 7.0 7
  306.12622 5.0 5
  307.09729 7.0 7
  310.11673 7.0 7
  310.15799 6.0 6
  311.09399 6.0 6
  313.10831 29.0 29
  313.11896 10.0 10
  315.12082 76.0 76
  316.08401 11.0 11
  316.10715 11.0 11
  316.13281 17.0 17
  317.08685 7.0 7
  317.10797 5.0 5
  321.11581 8.0 8
  322.11438 11.0 11
  322.12857 8.0 8
  322.15161 33.0 33
  322.17224 10.0 10
  323.12341 30.0 30
  323.1796 14.0 14
  324.13 15.0 15
  324.14819 7.0 7
  325.11096 7.0 7
  326.10931 9.0 9
  327.11914 14.0 14
  327.13144 11.0 11
  328.08273 10.0 10
  328.11237 16.0 16
  328.12991 67.0 67
  328.15271 9.0 9
  329.09274 6.0 6
  329.1152 12.0 12
  329.1398 30.0 30
  330.1109 5.0 5
  330.13376 21.0 21
  330.15247 20.0 20
  331.10782 25.0 25
  331.12192 26.0 26
  331.14893 7.0 7
  332.12076 30.0 30
  333.12863 6.0 6
  333.14288 5.0 5
  337.138 7.0 7
  338.14908 90.0 90
  338.17441 6.0 6
  339.13071 6.0 6
  339.15262 12.0 12
  340.13065 7.0 7
  341.13342 12.0 12
  341.18362 21.0 21
  342.12601 6.0 6
  342.14777 63.0 63
  343.10904 5.0 5
  343.12689 10.0 10
  343.14301 6.0 6
  343.15836 13.0 13
  344.1395 7.0 7
  345.1265 22.0 22
  345.1398 6.0 6
  346.11609 6.0 6
  346.13803 95.0 95
  346.16187 6.0 6
  347.14215 27.0 27
  348.16174 9.0 9
  352.13397 7.0 7
  352.16483 7.0 7
  353.13708 7.0 7
  353.15991 9.0 9
  353.17593 54.0 54
  354.14606 33.0 33
  354.17896 10.0 10
  354.1926 7.0 7
  355.15381 15.0 15
  355.181 17.0 17
  357.17624 30.0 30
  358.14575 11.0 11
  358.17209 14.0 14
  359.14636 62.0 62
  360.14505 16.0 16
  360.155 5.0 5
  361.16 14.0 14
  368.15167 12.0 12
  369.1669 110.0 110
  370.16608 13.0 13
  370.18591 14.0 14
  372.13467 5.0 5
  372.15753 13.0 13
  373.15353 20.0 20
  373.16647 38.0 38
  383.18524 14.0 14
  384.19351 309.0 309
  385.14603 5.0 5
  385.16385 16.0 16
  385.19678 96.0 96
  385.2193 11.0 11
  386.17136 19.0 19
  386.20981 5.0 5
  387.17731 6.0 6
  400.1796 32.0 32
  400.19443 46.0 46
  401.18085 7.0 7
  401.19818 15.0 15
  415.1683 5.0 5
  415.21091 1000.0 999
  416.21353 250.0 250
  417.2182 28.0 28
  418.19073 5.0 5
  432.20609 32.0 32
  432.21744 65.0 65
  433.18439 23.0 23
  433.22284 155.0 155
//