ACCESSION: MSBNK-Washington_State_Univ-BML82367
RECORD_TITLE: 1,9-dideoxyforskolin; 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 1.372

CH$NAME: 1,9-dideoxyforskolin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₃₄O₅
CH$EXACT_MASS: 378.240624
CH$SMILES: CC(=O)O[C@H]1[C@H]([C@@H]2[C@](CCCC2(C)C)([C@@H]3[C@@]1(O[C@@](CC3=O)(C)C=C)C)C)O
CH$IUPAC: InChI=1S/C22H34O5/c1-8-20(5)12-14(24)16-21(6)11-9-10-19(3,4)17(21)15(25)18(26-13(2)23)22(16,7)27-20/h8,15-18,25H,1,9-12H2,2-7H3/t15-,16+,17-,18-,20-,21+,22-/m0/s1
CH$LINK: CAS 64657-18-7
CH$LINK: CHEMSPIDER 97070
CH$LINK: PUBCHEM CID:107948
CH$LINK: INCHIKEY ZKZMDXUDDJYAIB-SUCLLAFCSA-N
CH$LINK: COMPTOX DTXSID5040384

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 10.130
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-004i-0009000000-f0c117556e66ff375d3d
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
379.2479 738761 999
//