ACCESSION: MSBNK-Univ_Toyama-TY000006
RECORD_TITLE: Alisol B 23-acetate; 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$NAME: Alisol B 23-acetate
CH$NAME: Dammar-13(17)-en-3-one, 23-(acetyloxy)-24,25-epoxy-11-hydroxy-, (8alpha,9beta,11beta,14beta,23S,24R)-
CH$NAME: 8alpha,9beta,14beta-Dammar-13(17)-en-3-one, 24,25-epoxy-11beta,23-dihydroxy-, 23-acetate, (23S,24R)-
CH$NAME: 23-O-Acetylalisol B
CH$NAME: Alisol B 23-monoacetate
CH$NAME: Alisol B monoacetate
CH$NAME: Acetylalisol B
CH$NAME: Alisol B acetate
CH$NAME: 24,25-Epoxy-11,23-dihydroxyprotost-13(17)-en-3-one, 23-Ac
CH$COMPOUND_CLASS: Natural Product; Saponin
CH$FORMULA: C₃₂H₅₀O₅
CH$EXACT_MASS: 514.36582
CH$SMILES: C(C5([H])1)(C(=O)CCC1(C(C(CC5)(C)4)(C(O)CC(C43C)=C(CC3)C(C)CC(OC(C)=O)C([H])(O2)C2(C)C)[H])C)(C)C
CH$IUPAC: InChI=1S/C32H50O5/c1-18(16-23(36-19(2)33)27-29(5,6)37-27)20-10-14-31(8)21(20)17-22(34)26-30(7)13-12-25(35)28(3,4)24(30)11-15-32(26,31)9/h18,22-24,26-27,34H,10-17H2,1-9H3/t18-,22+,23+,24+,26+,27-,30+,31+,32+/m1/s1
CH$LINK: CAS 26575-95-1
CH$LINK: CHEMSPIDER 2341517 4476169
CH$LINK: NIKKAJI J38.460G
CH$LINK: PUBCHEM CID:3084460 CID:5317281
CH$LINK: INCHIKEY NLOAQXKIIGTTRE-JSWHPQHOSA-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$CHROMATOGRAPHY: RETENTION_TIME 1920.799 sec
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

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

PK$SPLASH: splash10-00di-0000090000-bd923bfd20f5dc37045b
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  573.3797 358419461 999
  574.3830 153942191 429
  575.3849 35346982 99
//