ACCESSION: MSBNK-Univ_Toyama-TY000005
RECORD_TITLE: Alisol B; LC-ESI-ITTOF; MS; [M+CH3COOH-H]-
DATE: 2016.01.19 (Created 2008.09.03, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Alisol B
CH$NAME: Dammar-13(17)-en-3-one, 24,25-epoxy-11,23-dihydroxy-, (8alpha,9beta,11beta,14beta,23S,24R)-
CH$NAME: 8alpha,9beta,14beta-Dammar-13(17)-en-3-one, 24,25-epoxy-11beta,23-dihydroxy-, (23S,24R)-
CH$NAME: 24,25-Epoxy-11,23-dihydroxyprotost-13(17)-en-3-one
CH$COMPOUND_CLASS: Natural Product; Saponin
CH$FORMULA: C₃₀H₄₈O₄
CH$EXACT_MASS: 472.35526
CH$SMILES: CC(C3=4)(CCC4C(C)CC(C([H])(C5(C)C)O5)O)C(C)(C(C(O)C3)([H])1)CCC(C(C)(C)2)([H])C(CCC2=O)1C
CH$IUPAC: InChI=1S/C30H48O4/c1-17(15-21(32)25-27(4,5)34-25)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-23(33)26(2,3)22(28)10-14-30(24,29)8/h17,20-22,24-25,31-32H,9-16H2,1-8H3/t17-,20+,21+,22+,24+,25-,28+,29+,30+/m1/s1
CH$LINK: CAS 18649-93-9
CH$LINK: CHEMSPIDER 4476161 164268
CH$LINK: NIKKAJI J16.649I
CH$LINK: PUBCHEM CID:189051 CID:5317272 CID:10005035
CH$LINK: INCHIKEY GBJKHDVRXAVITG-UNPOXIGHSA-N

AC$INSTRUMENT: Shimadzu LC20A-IT-TOFMS
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200.0C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE -3.50 kV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan (m/z = 150-2000)
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$CHROMATOGRAPHY: RETENTION_TIME 1797.999 sec
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: ION_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-001i-0000090000-ac5d1178ae4616f5dae6
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  531.3690 416906103 999
  532.3726 168653910 404
  533.3743 32346774 78
//