ACCESSION: MSBNK-RIKEN_NPDepo-NGA02629
RECORD_TITLE: Quinine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Monoterpenoid indole alkaloids, Cinchona alkaloids, Indole alkaloids

CH$NAME: Quinine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₀H₂₄N₂O₂
CH$EXACT_MASS: 324.4265
CH$SMILES: C=CC1CN2CCC1CC2[C@H](O)c1ccnc2ccc(OC)cc12
CH$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: CHEMSPIDER 84989
CH$LINK: INCHIKEY LOUPRKONTZGTKE-WGFDLZGGSA-N
CH$LINK: PUBCHEM CID:2728270

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-01t9-2914000000-e16ec1b49f6c02cb1697
PK$NUM_PEAK: 253
PK$PEAK: m/z int. rel.int.
  66.6 1.92 1
  66.7 3.0 2
  66.8 4.15 4
  66.9 5.29 5
  67.0 6.26 6
  67.1 6.77 6
  67.2 6.51 6
  67.3 5.34 5
  67.4 3.53 3
  78.5 1.87 1
  78.6 3.59 3
  78.7 5.84 5
  78.8 8.44 8
  78.9 11.02 11
  79.0 12.82 12
  79.1 13.25 13
  79.2 12.4 12
  79.3 10.54 10
  79.4 7.78 7
  79.5 4.7 4
  80.5 5.32 5
  80.6 8.25 8
  80.7 13.2 13
  80.8 19.67 19
  80.9 26.34 26
  81.0 31.05 31
  81.1 32.1 32
  81.2 29.33 29
  81.3 23.59 23
  81.4 16.02 16
  81.5 8.47 8
  81.8 4.48 4
  81.9 7.2 7
  82.0 9.13 9
  82.1 9.88 9
  82.2 9.39 9
  82.3 7.63 7
  82.4 4.98 4
  82.5 2.33 2
  107.6 2.07 2
  107.7 3.56 3
  107.8 5.72 5
  107.9 7.61 7
  108.0 8.36 8
  108.1 7.98 7
  108.2 7.24 7
  108.3 6.48 6
  108.4 5.23 5
  108.5 3.26 3
  109.6 3.33 3
  109.7 4.56 4
  109.8 6.36 6
  109.9 8.53 8
  110.0 10.39 10
  110.1 11.31 11
  110.2 11.22 11
  110.3 10.17 10
  110.4 8.0 7
  110.5 4.85 4
  110.6 1.73 1
  133.6 1.68 1
  133.7 2.86 2
  133.8 4.19 4
  133.9 5.46 5
  134.0 6.6 6
  134.1 7.45 7
  134.2 7.64 7
  134.3 6.77 6
  134.4 4.89 4
  134.5 2.65 2
  135.7 2.86 2
  135.8 4.32 4
  135.9 5.77 5
  136.0 6.64 6
  136.1 6.83 6
  136.2 6.53 6
  136.3 5.76 5
  136.4 4.35 4
  136.5 2.5 2
  137.8 2.12 2
  137.9 3.77 3
  138.0 5.26 5
  138.1 5.74 5
  138.2 5.22 5
  138.3 4.3 4
  138.4 3.36 3
  138.5 2.32 2
  159.3 2.64 2
  159.4 4.59 4
  159.5 8.38 8
  159.6 14.75 14
  159.7 24.79 24
  159.8 38.8 38
  159.9 54.21 54
  160.0 66.05 65
  160.1 70.89 70
  160.2 68.91 68
  160.3 60.95 60
  160.4 46.42 46
  160.5 26.96 26
  160.6 9.04 9
  160.7 0.07 0
  165.5 1.29 1
  165.6 3.1 3
  165.7 5.93 5
  165.8 9.58 9
  165.9 13.48 13
  166.0 16.82 16
  166.1 18.95 18
  166.2 19.63 19
  166.3 18.61 18
  166.4 15.48 15
  166.5 10.43 10
  166.6 5.06 5
  166.7 1.42 1
  171.4 1.78 1
  171.5 3.03 3
  171.6 5.34 5
  171.7 9.01 9
  171.8 13.72 13
  171.9 18.47 18
  172.0 22.14 22
  172.1 24.05 24
  172.2 23.85 23
  172.3 21.1 21
  172.4 15.88 15
  172.5 9.69 9
  172.8 4.08 4
  172.9 6.44 6
  173.0 8.83 8
  173.1 10.19 10
  173.2 10.11 10
  173.3 8.85 8
  173.4 6.9 6
  173.7 3.8 3
  173.8 5.83 5
  173.9 8.43 8
  174.0 10.09 10
  174.1 10.2 10
  174.2 9.21 9
  174.3 7.57 7
  174.4 5.27 5
  174.5 2.57 2
  183.4 3.19 3
  183.5 4.74 4
  183.6 8.06 8
  183.7 14.32 14
  183.8 23.2 23
  183.9 32.1 32
  184.0 37.78 37
  184.1 38.92 38
  184.2 36.48 36
  184.3 31.41 31
  184.4 23.57 23
  184.5 13.7 13
  184.6 4.89 4
  185.5 3.05 3
  185.6 4.59 4
  185.7 7.81 7
  185.8 12.3 12
  185.9 16.63 16
  186.0 19.63 19
  186.1 20.94 20
  186.2 20.42 20
  186.3 17.6 17
  186.4 12.51 12
  186.5 6.56 6
  186.6 1.89 1
  188.8 3.89 3
  188.9 5.33 5
  189.0 6.61 6
  189.1 7.49 7
  189.2 7.58 7
  189.3 6.43 6
  189.4 4.2 4
  189.5 1.9 1
  197.5 2.97 2
  197.6 4.15 4
  197.7 6.39 6
  197.8 9.77 9
  197.9 13.6 13
  198.0 16.61 16
  198.1 18.12 18
  198.2 18.22 18
  198.3 16.63 16
  198.4 12.74 12
  198.5 7.28 7
  198.6 2.75 2
  209.8 3.34 3
  209.9 4.82 4
  210.0 6.01 6
  210.1 6.4 6
  210.2 6.06 6
  210.3 5.03 5
  210.4 3.36 3
  252.6 3.93 3
  252.7 5.9 5
  252.8 9.72 9
  252.9 14.58 14
  253.0 18.84 18
  253.1 21.29 21
  253.2 21.69 21
  253.3 19.85 19
  253.4 15.41 15
  253.5 9.08 9
  253.6 3.21 3
  263.7 2.64 2
  263.8 3.86 3
  263.9 5.18 5
  264.0 6.51 6
  264.1 7.58 7
  264.2 8.07 8
  264.3 7.7 7
  264.4 6.36 6
  264.5 4.3 4
  278.8 3.29 3
  278.9 5.08 5
  279.0 7.16 7
  279.1 8.59 8
  279.2 8.95 8
  279.3 8.34 8
  279.4 6.8 6
  279.5 4.36 4
  279.6 1.75 1
  306.4 1.5 1
  306.5 2.8 2
  306.6 3.96 3
  306.7 5.37 5
  306.8 8.53 8
  306.9 14.43 14
  307.0 21.91 21
  307.1 28.46 28
  307.2 32.38 32
  307.3 33.11 33
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  307.5 21.89 21
  307.6 11.4 11
  307.7 2.71 2
  324.3 0.26 0
  324.4 1.13 1
  324.5 4.7 4
  324.6 11.19 11
  324.7 20.46 20
  324.8 33.16 33
  324.9 50.28 50
  325.0 70.37 70
  325.1 88.71 88
  325.2 100.0 99
  325.3 99.88 99
  325.4 85.2 85
  325.5 57.4 57
  325.6 26.04 26
  325.7 3.91 3
//