MassBank Record: BML00363

Home Search Record Index

Dehydroabietylamine; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+

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

ACCESSION: BML00363
RECORD_TITLE: Dehydroabietylamine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 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$SPLASH: splash10-00di-0900000000-46928fc9876bbb41c561
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  109.0945 57 14
  117.0717 148 37
  121.1005 30 7
  123.1203 81 20
  129.0683 66 16
  131.0851 1200 296
  131.1177 59 15
  131.3421 26 6
  133.0986 26 6
  143.084 229 57
  143.1115 22 5
  145.0988 210 52
  157.0937 86 21
  159.1146 379 94
  162.2098 21 5
  171.1159 133 33
  173.1312 4045 999
  173.166 68 17
  173.188 125 31
  173.2196 70 17
  173.2512 68 17
  173.3699 34 8
  173.3936 33 8
  173.4456 21 5
  173.5009 21 5
  173.7818 26 6
  173.8476 23 6
  185.0698 35 9
  185.1321 532 131
  185.1559 26 6
  185.1747 23 6
  187.1494 155 38
  199.1432 152 38
  199.1601 39 10
  213.164 74 18
  269.2207 28 7
  286.2506 36 9
//