ACCESSION: MSBNK-Washington_State_Univ-BML00353
RECORD_TITLE: Dehydroabietylamine; LC-ESI-QTOF; MS2; CE 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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$FOCUSED_ION: BASE_PEAK 173
MS$FOCUSED_ION: PRECURSOR_M/Z 286.2529
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0930000000-93021c936c4b9cbaa514
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  117.0741 43 13
  123.1116 38 12
  131.0847 252 77
  143.0872 43 13
  145.1019 64 20
  157.097 27 8
  159.1171 212 65
  171.1108 35 11
  173.131 3268 999
  173.1719 143 44
  173.2547 55 17
  173.4934 27 8
  173.6848 27 8
  173.7663 20 6
  185.1301 304 93
  187.1427 117 36
  187.1498 174 53
  199.1481 39 12
  213.1615 128 39
  227.1795 55 17
  269.2267 186 57
  286.2507 1566 479
//