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MassBank Record: MSBNK-Washington_State_Univ-BML00361

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

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

ACCESSION: MSBNK-Washington_State_Univ-BML00361
RECORD_TITLE: Quinine; 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 0.721

CH$NAME: Quinine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H24N2O2
CH$EXACT_MASS: 324.183778
CH$SMILES: COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O
CH$IUPAC: InChI=1S/C20H24N2O2/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/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3
CH$LINK: CAS 130-95-0
CH$LINK: CHEMSPIDER 1036
CH$LINK: PUBCHEM CID:1065
CH$LINK: INCHIKEY LOUPRKONTZGTKE-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 5.289
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 325
MS$FOCUSED_ION: PRECURSOR_M/Z 325.1911
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0339000000-c9c74eb37aae945bc179
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  110.0951 94 72
  134.0914 23 18
  145.0531 20 15
  160.0732 103 79
  160.0798 48 37
  166.1228 53 41
  172.0744 60 46
  173.0785 30 23
  174.0926 32 25
  184.0739 163 125
  186.0918 53 41
  198.088 28 21
  200.1016 21 16
  202.0851 30 23
  210.094 25 19
  224.1099 25 19
  226.1199 39 30
  234.0872 21 16
  252.1315 25 19
  253.1296 148 114
  253.144 48 37
  254.1547 22 17
  264.1315 72 55
  265.1334 26 20
  266.149 24 18
  276.1323 27 21
  278.157 52 40
  279.1521 92 71
  307.1782 302 232
  307.1925 27 21
  325.189 1302 999
//

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