MassBank Record: NGA02629



 Quinine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA02629
RECORD_TITLE: Quinine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
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: 324.42648 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: PUBCHEM CID:84989 CH$LINK: INCHIKEY LOUPRKONTZGTKE-WGFDLZGGSA-N
AC$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 33 307.4 29.81 29 307.5 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 //