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MassBank Record: BML01328

Himbacine; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+

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

ACCESSION: BML01328
RECORD_TITLE: Himbacine; LC-ESI-QTOF; MS2; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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$FOCUSED_ION: BASE_PEAK 145
MS$FOCUSED_ION: PRECURSOR_M/Z 346.2741
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-05mk-0900000000-b9529545a3decf3ab33a
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  105.0699 106 773
  107.0842 30 219
  107.089 38 277
  109.0997 24 175
  117.0695 71 518
  119.0842 133 970
  121.1012 64 467
  129.0689 21 153
  131.0846 64 467
  131.0903 30 219
  133.1015 89 649
  135.1198 24 175
  143.0853 71 518
  145.0997 137 999
  147.1143 34 248
  157.0993 30 219
  159.1143 74 540
  161.1333 64 467
  171.1199 27 197
  173.1261 34 248
  173.1359 28 204
  185.1307 77 561
  187.1434 44 321
  199.1467 28 204
  302.2752 24 175
  346.2739 96 700
//

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