MassBank Record: BML00373

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

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

ACCESSION: 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
//