ACCESSION: MSBNK-Washington_State_Univ-BML01321
RECORD_TITLE: Himbacine; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+
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 0.809

CH$NAME: Himbacine
CH$NAME: (3S,3aR,4R,4aS,8aR,9aS)-4-[(1E)-2-[(2R,6S)-1,6-dimethyl-2-piperdinyl]ethenyl]decahydro-3-methyl-naphtho[2,3-c]furan-1(3H)-one
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₃₅NO₂
CH$EXACT_MASS: 345.266779
CH$SMILES: CC1CCCC(N1C)C=CC2C3CCCCC3CC4C2C(OC4=O)C
CH$IUPAC: InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3
CH$LINK: CAS 6879-74-9
CH$LINK: CHEMSPIDER 1168
CH$LINK: PUBCHEM CID:1205
CH$LINK: INCHIKEY FMPNFDSPHNUFOS-UHFFFAOYSA-N

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
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 5.943
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 346
MS$FOCUSED_ION: PRECURSOR_M/Z 346.2741
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-0009000000-f3d310ffb1cff9c48ed7
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  107.0848 25 9
  109.1005 28 10
  121.1037 20 7
  145.1017 32 12
  187.1469 29 11
  269.2212 21 8
  302.2848 25 9
  346.2732 2720 999
//