MassBank Record: TY000099

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Atractylenolide III; LC-ESI-ITTOF; MS; [M-H]-

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

ACCESSION: TY000099
RECORD_TITLE: Atractylenolide III; LC-ESI-ITTOF; MS; [M-H]-
DATE: 2016.01.19 (Created 2009.05.19, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Atractylenolide III
CH$NAME: Naphtho[2,3-b]furan-2(4H)-one, 4a,5,6,7,8,8a,9,9a-octahydro-9a-hydroxy-3,8a-dimethyl-5-methylene-, (4aS,8aR,9aS)-
CH$NAME: Naphtho[2,3-b]furan-2(4H)-one, 4a,5,6,7,8,8a,9,9a-octahydro-9a-hydroxy-3,8a-dimethyl-5-methylene-, [4aS-(4aalpha,8abeta,9abeta)]-
CH$NAME: 8beta-Hydroxyasterolide
CH$NAME: Atractylenolide beta
CH$NAME: Codonolactone
CH$COMPOUND_CLASS: Natural Product; Sesquiterpene
CH$FORMULA: C15H20O3
CH$EXACT_MASS: 248.14124
CH$SMILES: O=C(O1)C(C)=C(C2)C(O)1CC(C)(C3)C([H])(C(=C)CC3)2
CH$IUPAC: InChI=1S/C15H20O3/c1-9-5-4-6-14(3)8-15(17)12(7-11(9)14)10(2)13(16)18-15/h11,17H,1,4-8H2,2-3H3/t11-,14+,15-/m0/s1
CH$LINK: CAS 73030-71-4
CH$LINK: NIKKAJI J11.964D
CH$LINK: PUBCHEM CID 155948
CH$LINK: INCHIKEY FBMORZZOJSDNRQ-GLQYFDAESA-N
CH$LINK: COMPTOX DTXSID50223308

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$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE -3.50 kV
AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan
AC$MASS_SPECTROMETRY: SCANNING_RANGE 100-2000
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$CHROMATOGRAPHY: RETENTION_TIME 1303.300
AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN

MS$FOCUSED_ION: ION_TYPE [M-H]-

PK$SPLASH: splash10-0002-0090000000-c2595ba0868271e59524
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  203.1450 21368511 229
  247.1342 93306388 999
  248.1358 17953197 192
//