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MassBank Record: BML00415

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

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

ACCESSION: BML00415
RECORD_TITLE: Hydroquinidine; 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 0.742

CH$NAME: Hydroquinidine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H26N2O2
CH$EXACT_MASS: 326.199428
CH$SMILES: CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O
CH$IUPAC: InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19+,20-/m0/s1
CH$LINK: CAS 1435-55-8
CH$LINK: CHEMSPIDER 3523
CH$LINK: PUBCHEM CID:91503
CH$LINK: INCHIKEY LJOQGZACKSYWCH-LHHVKLHASA-N
CH$LINK: COMPTOX DTXSID50862110

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 5.452
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$SPLASH: splash10-004i-0319000000-15f6c2db3deed1ddbb75
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  108.0861 28 13
  110.0958 32 15
  119.0846 22 10
  124.1135 37 18
  136.1108 31 15
  138.1284 23 11
  140.1467 21 10
  154.0672 24 11
  155.0738 22 10
  160.0729 155 73
  160.0877 24 11
  162.0937 26 12
  168.1384 47 22
  183.0633 37 18
  184.0758 118 56
  185.0828 47 22
  186.0884 141 67
  198.0895 52 25
  227.1138 117 55
  238.1138 21 10
  239.1246 25 12
  253.1256 62 29
  253.1404 56 27
  255.1477 30 14
  264.1571 26 12
  266.1504 54 26
  267.9732 27 13
  280.1717 47 22
  281.1663 86 41
  309.1936 476 225
  309.2303 48 23
  327.2057 2109 999
//

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