MassBank Record: MSBNK-Washington_State_Univ-BML00373
ACCESSION: MSBNK-Washington_State_Univ-BML00373
RECORD_TITLE: Dehydroabietylamine; 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 1.136
CH$NAME: Dehydroabietylamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H31N
CH$EXACT_MASS: 285.24565
CH$SMILES: CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)CN)C
CH$IUPAC: InChI=1S/C20H31N/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18H,5,7,9-11,13,21H2,1-4H3
CH$LINK: CAS
1446-61-3
CH$LINK: CHEMSPIDER
96133
CH$LINK: PUBCHEM
CID:106831
CH$LINK: INCHIKEY
JVVXZOOGOGPDRZ-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 8.340
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 131
MS$FOCUSED_ION: PRECURSOR_M/Z 286.2529
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-001i-0900000000-c8c3099373ec22b7b8c0
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
103.0489 53 41
105.068 31 24
115.0529 33 26
115.0595 47 37
116.0603 64 50
117.0683 221 172
127.0499 45 35
127.0582 44 34
128.0626 151 118
129.0688 223 174
130.0766 44 34
131.0839 1280 999
131.119 39 30
131.1412 36 28
141.072 27 21
142.0799 39 30
143.0834 185 144
145.0947 44 34
157.1004 37 29
173.1309 157 123
185.1395 29 23
//