ACCESSION: MSBNK-Washington_State_Univ-BML80077
RECORD_TITLE: (3aR)-(+)-Sclareolide; LC-APCI-QTOF; MS; POSITIVE
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 1.365

CH$NAME: (3aR)-(+)-Sclareolide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₂₆O₂
CH$EXACT_MASS: 250.19328
CH$SMILES: CC1(CCCC2(C1CCC3(C2CC(=O)O3)C)C)C
CH$IUPAC: InChI=1S/C16H26O2/c1-14(2)7-5-8-15(3)11(14)6-9-16(4)12(15)10-13(17)18-16/h11-12H,5-10H2,1-4H3
CH$LINK: CAS 564-20-5
CH$LINK: CHEMSPIDER 55077
CH$LINK: PUBCHEM CID:61129
CH$LINK: INCHIKEY IMKJGXCIJJXALX-UHFFFAOYSA-N

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-APCI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.083
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-0udi-0090000000-8228285e28636121c2e9
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
251.2005765 6519189 999
//