ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011912
RECORD_TITLE: QUININE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: QUININE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₂₄N₂O₂
CH$EXACT_MASS: 324.18378
CH$SMILES: COc(c4)cc(c3c4)c(ccn3)C(O)C(C1)N(C2)CC(C=C)C([H])(C2)1
CH$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/t13-,14-,19-,20+/m1/s1
CH$LINK: CAS 130-95-0
CH$LINK: NIKKAJI J5.555G
CH$LINK: INCHIKEY LOUPRKONTZGTKE-FQZPYLGXSA-N

AC$INSTRUMENT: HITACHI M-2500
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-000i-4900000000-d7f434d4a2138ce9b55d
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  17 1.59 16
  18 5.49 55
  27 1.5 15
  28 2.24 22
  29 1.54 15
  39 2.47 25
  41 6.49 65
  42 6.24 62
  43 1.08 11
  44 1.04 10
  53 3.37 34
  54 1.93 19
  55 5.37 54
  56 2.09 21
  63 1.22 12
  65 1.09 11
  67 2.17 22
  68 1.4 14
  69 1.01 10
  77 2.54 25
  79 4.17 42
  80 1.93 19
  81 7.78 78
  82 3.33 33
  89 2.3 23
  90 1.67 17
  91 1.27 13
  94 1.68 17
  95 2.83 28
  108 1.33 13
  115 1.15 12
  116 3.92 39
  117 5.73 57
  128 1.28 13
  129 1.54 15
  130 1.32 13
  136 99.99 999
  137 10.64 106
  138 2.36 24
  145 3.29 33
  154 1.1 11
  158 3.11 31
  159 2.71 27
  160 3.23 32
  172 2.99 30
  173 2.3 23
  174 2.46 25
  184 1.02 10
  187 2.15 22
  188 2.63 26
  189 6.26 63
  324 1.7 17
  326 1.35 14
//