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MassBank Record: BML00371

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

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

ACCESSION: BML00371
RECORD_TITLE: Quinine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 5.289
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 172
MS$FOCUSED_ION: PRECURSOR_M/Z 325.1911
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0229-0920000000-0fa3687a1ad8ca97ca63
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  105.0687 21 94
  106.0638 26 116
  108.0835 30 134
  110.0918 51 228
  117.0544 53 237
  122.0901 29 130
  134.0947 40 179
  136.1079 29 130
  143.0777 26 116
  144.0825 25 112
  154.063 40 179
  158.0566 44 197
  160.0746 143 641
  168.0841 21 94
  170.055 25 112
  171.0653 52 233
  172.0757 223 999
  173.0785 56 251
  174.0894 32 143
  182.0621 37 166
  183.0675 50 224
  184.0746 68 305
  186.0882 66 296
  196.0727 31 139
  197.0718 24 108
  202.0862 27 121
  205.0834 31 139
  210.0895 80 358
  211.0898 22 99
  234.0898 23 103
  236.1041 23 103
  237.105 29 130
  250.1113 30 134
  253.1303 22 99
  264.1305 28 125
//

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