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MassBank Record: BML00530

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

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

ACCESSION: BML00530
RECORD_TITLE: Ajmaline; 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 0.567

CH$NAME: Ajmaline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H26N2O2
CH$EXACT_MASS: 326.199428
CH$SMILES: CCC1C2CC3C4C5(CC(C2C5O)N3C1O)C6=CC=CC=C6N4C
CH$IUPAC: InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3
CH$LINK: CAS 4360-12-7
CH$LINK: CHEMSPIDER 21474952
CH$LINK: PUBCHEM CID:2073
CH$LINK: INCHIKEY CJDRUOGAGYHKKD-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 4.178
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 327
MS$FOCUSED_ION: PRECURSOR_M/Z 327.2067
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0109000000-5c79a0844f4505f3087f
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  108.0834 59 6
  110.0963 170 17
  136.077 66 6
  138.0905 154 15
  144.0765 144 14
  158.0942 238 23
  170.0885 63 6
  182.0964 136 13
  182.1176 53 5
  184.1103 154 15
  210.1218 146 14
  212.1044 140 14
  237.1322 78 8
  238.1239 160 16
  264.1659 60 6
  274.1533 62 6
  291.1858 79 8
  292.1688 61 6
  309.2007 89 9
  310.1713 94 9
  327.2049 10255 999
//

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