MassBank Record: TY000004

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Alisol A; LC-ESI-ITTOF; MS; [M+CH3COOH-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: TY000004
RECORD_TITLE: Alisol A; LC-ESI-ITTOF; MS; [M+CH3COOH-H]-
DATE: 2016.01.19 (Created 2008.09.03, modified 2011.09.27)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Alisol A
CH$NAME: Dammar-13(17)-en-3-one, 11,23,24,25-tetrahydroxy-, (8alpha,9beta,11beta,14beta,23S,24R)-
CH$NAME: 8alpha,9beta,14beta-Dammar-13(17)-en-3-one, 11beta,23,24,25-tetrahydroxy-,(23S,24R)-
CH$NAME: 11,23,24,25-Tetrahydroxyprotost-13(17)-en-3-one, (11beta,23S,24R)-form
CH$COMPOUND_CLASS: Natural Product; Saponin
CH$FORMULA: C30H50O5
CH$EXACT_MASS: 490.36582
CH$SMILES: C(CC(C(=C14)CCC1(C(C([H])2C(O)C4)(C)CCC(C(C)(C)3)([H])C(CCC3=O)2C)C)C)(C(C(C)(C)O)O)O
CH$IUPAC: InChI=1S/C30H50O5/c1-17(15-21(32)25(34)27(4,5)35)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-23(33)26(2,3)22(28)10-14-30(24,29)8/h17,20-22,24-25,31-32,34-35H,9-16H2,1-8H3/t17-,20+,21+,22+,24+,25-,28+,29+,30+/m1/s1
CH$LINK: CAS 19885-10-0
CH$LINK: CHEMSPIDER 4476153
CH$LINK: NIKKAJI J16.650B
CH$LINK: PUBCHEM CID:5317261
CH$LINK: INCHIKEY HNOSJVWYGXOFRP-UNPOXIGHSA-N
CH$LINK: COMPTOX DTXSID10941738

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$CHROMATOGRAPHY: RETENTION_TIME 1551.599 sec
AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN

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

PK$SPLASH: splash10-0f6t-0000091000-4928e885827df5f9c79a
PK$ANNOTATION: m/z type
  549.3796 [M+CH3COOH-H]-
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  549.3796 336805881 999
  550.3825 123628333 367
  551.3839 27871807 83
  603.3488 51309434 152
  604.3552 23900224 71
//