ACCESSION: MSBNK-Univ_Toyama-TY000073
RECORD_TITLE: Schizandrin; LC-ESI-ITTOF; MS; [M+NH3+H]+
DATE: 2016.01.19 (Created 2008.12.12, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Schizandrin
CH$NAME: Dibenzo[a,c]cycloocten-6-ol, 5,6,7,8-tetrahydro-1,2,3,10,11,12-hexamethoxy-6,7-dimethyl-, (6S,7S,12aR)-
CH$NAME: (+)-Schizandrin
CH$NAME: Schisandrin
CH$NAME: Schisandrol A
CH$NAME: Schizandrol A
CH$NAME: Wuweizi alcohol A
CH$NAME: Wuweizichun A
CH$COMPOUND_CLASS: Natural Product; Lignan
CH$FORMULA: C₂₄H₃₂O₇
CH$EXACT_MASS: 432.21480
CH$SMILES: COc(c3)c(OC)c(OC)c(c13)c(c(OC)2)c(cc(OC)c(OC)2)CC(C)(O)C(C)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: CAS 7432-28-2
CH$LINK: NIKKAJI J527.346C
CH$LINK: PUBCHEM CID:23915
CH$LINK: INCHIKEY YEFOAORQXAOVJQ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID20995843

AC$INSTRUMENT: Shimadzu LC20A-IT-TOFMS
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE +4.50 kV
AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan
AC$MASS_SPECTROMETRY: SCANNING_RANGE 100-1500
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis T3 (2.1 x 150 mm, 5 um)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 10 % B to 100 % B/40 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1315.600 sec
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: ION_TYPE [M+NH3+H]+

PK$SPLASH: splash10-0uyi-0000900000-e76fa92c845da0a5040d
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  415.2107 366595274 530
  416.2108 88270065 128
  433.2201 462815582 669
  434.2236 127542465 184
  450.2464 691206883 999
  451.2503 210589987 304
  452.2512 40399684 58
  471.1753 44222745 64
  882.4558 35680093 52
//