MassBank Record: MSBNK-Washington_State_Univ-BML01328
ACCESSION: MSBNK-Washington_State_Univ-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
//