MassBank Record: NGA03184



 14,16-Dianhydrogitoxigenin; 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: NGA03184
RECORD_TITLE: 14,16-Dianhydrogitoxigenin; 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, Cardanolides

CH$NAME: 14,16-Dianhydrogitoxigenin CH$COMPOUND_CLASS: Steroids CH$FORMULA: C23H30O3 CH$EXACT_MASS: 354.49375 CH$SMILES: C[C@]12CCC3C(CCC4CC(O)CC[C@@]43C)C1=CC=C2C1=CC(=O)OC1 CH$IUPAC: InChI=1S/C23H30O3/c1-22-9-7-16(24)12-15(22)3-4-17-19-6-5-18(14-11-21(25)26-13-14)23(19,2)10-8-20(17)22/h5-6,11,15-17,20,24H,3-4,7-10,12-13H2,1-2H3/t15?,16?,17?,20?,22-,23+/m0/s1 CH$LINK: CAS 511-17-1 CH$LINK: INCHIKEY CJAOKHQEBDVGKO-CPHGQHJYSA-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: splash10-004i-1951000000-1e3387388eef707c9a04 PK$NUM_PEAK: 790 PK$PEAK: m/z int. rel.int. 54.6 2.11 2 54.7 3.48 3 54.8 5.18 5 54.9 7.24 7 55.0 9.59 9 55.1 11.61 11 55.2 11.98 11 55.3 9.83 9 55.4 5.93 5 55.5 2.24 2 66.4 2.04 2 66.5 2.99 2 66.6 4.59 4 66.7 7.32 7 66.8 10.24 10 66.9 11.67 11 67.0 11.73 11 67.1 12.06 12 67.2 12.73 12 67.3 11.56 11 67.4 7.56 7 67.5 2.81 2 68.5 2.06 2 68.6 3.62 3 68.7 5.72 5 68.8 8.1 8 68.9 10.2 10 69.0 11.06 11 69.1 10.17 10 69.2 8.14 8 69.3 5.94 5 69.4 3.9 3 69.5 2.01 2 78.5 1.3 1 78.6 2.69 2 78.7 4.17 4 78.8 4.92 4 78.9 4.92 4 79.0 5.26 5 79.1 6.62 6 79.2 7.77 7 79.3 6.93 6 79.4 4.16 4 79.5 1.38 1 80.4 2.36 2 80.5 3.36 3 80.6 5.5 5 80.7 9.71 9 80.8 15.36 15 80.9 20.26 20 81.0 22.35 22 81.1 21.17 21 81.2 18.08 18 81.3 14.88 14 81.4 11.96 11 81.5 8.32 8 81.6 3.94 3 82.4 1.15 1 82.5 2.05 2 82.6 4.55 4 82.7 8.87 8 82.8 13.68 13 82.9 17.19 17 83.0 19.13 19 83.1 20.04 20 83.2 19.39 19 83.3 16.0 15 83.4 10.16 10 83.5 4.2 4 90.5 1.33 1 90.6 2.63 2 90.7 5.09 5 90.8 8.4 8 90.9 11.31 11 91.0 12.51 12 91.1 11.45 11 91.2 8.62 8 91.3 5.21 5 91.4 2.4 2 92.4 1.19 1 92.5 2.38 2 92.6 3.63 3 92.7 5.2 5 92.8 7.46 7 92.9 10.19 10 93.0 12.72 12 93.1 14.33 14 93.2 14.24 14 93.3 11.85 11 93.4 7.72 7 93.5 3.62 3 94.6 1.91 1 94.7 3.43 3 94.8 6.72 6 94.9 11.95 11 95.0 17.84 17 95.1 21.76 21 95.2 21.2 21 95.3 15.88 15 95.4 8.44 8 95.5 2.45 2 104.4 0.52 0 104.5 2.71 2 104.6 6.61 6 104.7 10.93 10 104.8 14.46 14 104.9 16.7 16 105.0 17.83 17 105.1 18.28 18 105.2 18.08 18 105.3 16.29 16 105.4 12.08 12 105.5 6.45 6 105.6 1.83 1 106.3 1.32 1 106.4 2.83 2 106.5 4.05 4 106.6 5.03 5 106.7 7.07 7 106.8 10.78 10 106.9 14.63 14 107.0 16.62 16 107.1 16.68 16 107.2 15.91 15 107.3 14.39 14 107.4 11.26 11 107.5 6.76 6 107.6 2.59 2 108.3 0.86 0 108.4 2.72 2 108.5 5.01 5 108.6 7.15 7 108.7 9.98 9 108.8 15.4 15 108.9 24.03 24 109.0 33.31 33 109.1 38.54 38 109.2 36.43 36 109.3 27.78 27 109.4 16.64 16 109.5 7.2 7 109.6 2.14 2 116.7 0.83 0 116.8 2.73 2 116.9 4.98 4 117.0 6.1 6 117.1 5.54 5 117.2 4.13 4 117.3 2.8 2 118.4 0.21 0 118.5 1.5 1 118.6 4.83 4 118.7 10.03 10 118.8 15.95 15 118.9 20.57 20 119.0 22.57 22 119.1 22.48 22 119.2 21.53 21 119.3 19.44 19 119.4 14.88 14 119.5 8.31 8 119.6 2.55 2 120.4 0.97 0 120.5 2.47 2 120.6 3.88 3 120.7 5.16 5 120.8 7.08 7 120.9 9.53 9 121.0 11.0 10 121.1 10.63 10 121.2 9.14 9 121.3 7.23 7 121.4 4.87 4 121.5 2.33 2 128.6 3.19 3 128.7 4.72 4 128.8 7.85 7 128.9 11.19 11 129.0 12.44 12 129.1 11.04 11 129.2 8.32 8 129.3 5.59 5 129.4 3.27 3 130.4 1.01 1 130.5 2.64 2 130.6 5.67 5 130.7 9.75 9 130.8 15.33 15 130.9 22.76 22 131.0 29.85 29 131.1 32.75 32 131.2 29.81 29 131.3 22.73 22 131.4 14.28 14 131.5 6.7 6 131.6 1.64 1 132.5 2.23 2 132.6 4.61 4 132.7 8.19 8 132.8 12.66 12 132.9 17.77 17 133.0 22.54 22 133.1 25.24 25 133.2 24.72 24 133.3 21.31 21 133.4 16.06 16 133.5 9.93 9 133.6 4.18 4 134.5 0.57 0 134.6 2.17 2 134.7 4.72 4 134.8 7.54 7 134.9 9.83 9 135.0 10.87 10 135.1 10.52 10 135.2 9.58 9 135.3 8.76 8 135.4 7.54 7 135.5 5.09 5 135.6 2.09 2 141.7 1.89 1 141.8 3.64 3 141.9 5.48 5 142.0 6.05 6 142.1 5.19 5 142.2 4.18 4 142.3 4.21 4 142.4 5.04 5 142.5 5.67 5 142.6 5.91 5 142.7 6.71 6 142.8 9.12 9 142.9 13.24 13 143.0 17.71 17 143.1 20.51 20 143.2 20.1 20 143.3 16.36 16 143.4 10.6 10 143.5 5.06 5 143.6 1.51 1 144.6 2.26 2 144.7 4.8 4 144.8 10.41 10 144.9 17.2 17 145.0 21.9 21 145.1 22.91 22 145.2 21.13 21 145.3 17.43 17 145.4 11.8 11 145.5 5.4 5 145.6 0.89 0 146.3 0.81 0 146.4 2.19 2 146.5 4.19 4 146.6 6.73 6 146.7 10.07 10 146.8 14.2 14 146.9 18.62 18 147.0 22.95 22 147.1 26.87 26 147.2 29.35 29 147.3 28.54 28 147.4 23.13 23 147.5 14.18 14 147.6 5.27 5 147.7 0.21 0 148.5 1.68 1 148.6 3.15 3 148.7 5.95 5 148.8 9.79 9 148.9 13.55 13 149.0 16.63 16 149.1 19.46 19 149.2 21.53 21 149.3 20.35 20 149.4 14.47 14 149.5 6.5 6 149.6 0.82 0 154.5 2.86 2 154.6 4.26 4 154.7 6.77 6 154.8 10.78 10 154.9 15.37 15 155.0 18.21 18 155.1 17.51 17 155.2 13.71 13 155.3 8.86 8 155.4 4.81 4 155.5 2.03 2 156.3 1.83 1 156.4 3.23 3 156.5 6.0 5 156.6 10.33 10 156.7 15.64 15 156.8 21.2 21 156.9 26.17 26 157.0 29.97 29 157.1 33.95 33 157.2 39.65 39 157.3 43.55 43 157.4 38.44 38 157.5 23.28 23 157.6 6.99 6 157.7 0.03 0 158.4 2.15 2 158.5 4.45 4 158.6 8.17 8 158.7 13.77 13 158.8 21.07 21 158.9 28.44 28 159.0 33.98 33 159.1 37.46 37 159.2 39.27 39 159.3 37.87 37 159.4 30.68 30 159.5 18.42 18 159.6 6.34 6 159.7 0.06 0 160.4 0.95 0 160.5 3.09 3 160.6 7.22 7 160.7 14.49 14 160.8 23.92 23 160.9 33.3 33 161.0 40.55 40 161.1 44.66 44 161.2 45.47 45 161.3 42.98 42 161.4 36.55 36 161.5 25.67 25 161.6 12.58 12 161.7 2.35 2 162.6 1.63 1 162.7 3.06 3 162.8 5.32 5 162.9 7.46 7 163.0 8.22 8 163.1 7.72 7 163.2 7.35 7 163.3 7.39 7 163.4 6.46 6 163.5 3.95 3 163.6 1.26 1 166.6 1.33 1 166.7 2.43 2 166.8 4.64 4 166.9 7.49 7 167.0 9.06 9 167.1 7.97 7 167.2 5.23 5 167.3 3.02 3 167.8 2.7 2 167.9 3.9 3 168.0 4.88 4 168.1 5.39 5 168.2 5.27 5 168.3 4.58 4 168.4 3.77 3 168.5 3.54 3 168.6 4.16 4 168.7 5.44 5 168.8 7.75 7 168.9 11.9 11 169.0 17.34 17 169.1 21.84 21 169.2 23.73 23 169.3 22.92 22 169.4 19.31 19 169.5 12.8 12 169.6 5.38 5 169.7 0.56 0 170.4 2.98 2 170.5 4.41 4 170.6 6.05 6 170.7 7.62 7 170.8 10.11 10 170.9 14.91 14 171.0 21.47 21 171.1 27.16 27 171.2 29.43 29 171.3 27.07 27 171.4 20.19 20 171.5 10.86 10 171.6 2.97 2 172.5 1.35 1 172.6 2.51 2 172.7 4.19 4 172.8 7.09 7 172.9 10.98 10 173.0 14.83 14 173.1 17.49 17 173.2 17.84 17 173.3 15.03 15 173.4 9.69 9 173.5 4.24 4 173.6 0.95 0 174.3 1.36 1 174.4 3.96 3 174.5 8.61 8 174.6 16.77 16 174.7 30.19 30 174.8 48.25 48 174.9 66.73 66 175.0 80.25 80 175.1 85.78 85 175.2 82.27 82 175.3 68.65 68 175.4 46.0 45 175.5 21.24 21 175.6 3.88 3 176.8 3.94 3 176.9 5.72 5 177.0 7.38 7 177.1 8.37 8 177.2 8.29 8 177.3 6.65 6 177.4 3.74 3 180.4 1.86 1 180.5 3.54 3 180.6 5.52 5 180.7 6.84 6 180.8 7.71 7 180.9 8.92 8 181.0 10.45 10 181.1 11.77 11 181.2 12.81 12 181.3 13.32 13 181.4 12.06 12 181.5 8.38 8 181.6 3.88 3 182.5 7.31 7 182.6 7.81 7 182.7 12.37 12 182.8 22.25 22 182.9 34.32 34 183.0 43.0 42 183.1 44.46 44 183.2 39.22 39 183.3 30.59 30 183.4 21.3 21 183.5 12.38 12 183.6 5.07 5 183.7 0.54 0 184.3 2.28 2 184.4 3.23 3 184.5 4.22 4 184.6 6.63 6 184.7 11.69 11 184.8 19.26 19 184.9 26.72 26 185.0 30.64 30 185.1 30.21 30 185.2 27.88 27 185.3 25.41 25 185.4 21.21 21 185.5 13.65 13 185.6 5.11 5 185.7 0.39 0 186.5 1.96 1 186.6 3.61 3 186.7 5.34 5 186.8 7.39 7 186.9 10.47 10 187.0 13.89 13 187.1 16.05 16 187.2 16.09 16 187.3 13.96 13 187.4 9.8 9 187.5 4.7 4 187.6 0.85 0 188.4 1.08 1 188.5 2.79 2 188.6 5.17 5 188.7 7.2 7 188.8 8.41 8 188.9 9.58 9 189.0 11.82 11 189.1 14.77 14 189.2 16.27 16 189.3 14.22 14 189.4 9.05 9 189.5 3.57 3 190.5 0.58 0 190.6 2.07 2 190.7 4.05 4 190.8 5.35 5 190.9 5.11 5 191.0 3.77 3 194.5 1.99 1 194.6 4.18 4 194.7 6.75 6 194.8 9.92 9 194.9 13.96 13 195.0 18.18 18 195.1 21.05 21 195.2 21.48 21 195.3 19.32 19 195.4 14.9 14 195.5 8.9 8 195.6 3.34 3 196.5 0.43 0 196.6 1.95 1 196.7 4.75 4 196.8 8.62 8 196.9 13.8 13 197.0 20.06 20 197.1 25.62 25 197.2 27.63 27 197.3 24.24 24 197.4 16.49 16 197.5 7.9 7 197.6 1.88 1 198.6 3.92 3 198.7 4.82 4 198.8 7.2 7 198.9 11.61 11 199.0 16.78 16 199.1 20.15 20 199.2 19.88 19 199.3 16.04 16 199.4 10.32 10 199.5 4.88 4 199.6 1.22 1 200.4 1.29 1 200.5 3.12 3 200.6 5.8 5 200.7 9.5 9 200.8 13.95 13 200.9 18.57 18 201.0 22.07 22 201.1 23.52 23 201.2 22.87 22 201.3 19.95 19 201.4 14.37 14 201.5 7.27 7 201.6 1.57 1 202.9 1.93 1 203.0 3.82 3 203.1 6.28 6 203.2 7.17 7 203.3 5.48 5 203.4 2.59 2 208.4 0.6 0 208.5 2.15 2 208.6 4.92 4 208.7 7.8 7 208.8 10.66 10 208.9 14.46 14 209.0 19.02 19 209.1 22.29 22 209.2 22.31 22 209.3 18.78 18 209.4 12.73 12 209.5 6.09 6 209.6 1.2 1 210.6 1.67 1 210.7 3.57 3 210.8 7.41 7 210.9 12.11 12 211.0 15.25 15 211.1 15.76 15 211.2 14.67 14 211.3 12.74 12 211.4 9.53 9 211.5 5.21 5 211.6 1.5 1 212.3 2.14 2 212.4 4.18 4 212.5 8.26 8 212.6 14.94 14 212.7 24.86 24 212.8 38.06 38 212.9 52.68 52 213.0 64.55 64 213.1 69.66 69 213.2 66.95 66 213.3 57.41 57 213.4 42.15 42 213.5 23.75 23 213.6 7.79 7 213.7 0.52 0 214.5 1.39 1 214.6 2.48 2 214.7 3.76 3 214.8 5.34 5 214.9 7.72 7 215.0 10.77 10 215.1 12.92 12 215.2 12.55 12 215.3 9.93 9 215.4 6.76 6 215.5 4.12 4 215.6 2.04 2 222.7 2.21 2 222.8 3.48 3 222.9 5.2 5 223.0 7.05 7 223.1 8.63 8 223.2 9.48 9 223.3 8.91 8 223.4 6.6 6 223.5 3.45 3 224.6 1.2 1 224.7 2.55 2 224.8 4.82 4 224.9 7.08 7 225.0 8.02 8 225.1 7.52 7 225.2 6.53 6 225.3 5.46 5 225.4 3.89 3 226.3 1.87 1 226.4 4.27 4 226.5 9.93 9 226.6 19.78 19 226.7 33.41 33 226.8 49.27 49 226.9 65.63 65 227.0 80.83 80 227.1 93.09 92 227.2 100.0 99 227.3 97.02 96 227.4 79.14 79 227.5 48.29 48 227.6 16.87 16 227.7 0.1 0 228.3 1.08 1 228.4 2.81 2 228.5 6.28 6 228.6 11.26 11 228.7 17.16 17 228.8 23.45 23 228.9 29.83 29 229.0 35.97 35 229.1 41.41 41 229.2 45.08 45 229.3 44.11 44 229.4 35.47 35 229.5 20.54 20 229.6 6.16 6 229.7 0.0 0 234.6 1.37 1 234.7 2.87 2 234.8 4.46 4 234.9 5.53 5 235.0 6.1 6 235.1 6.47 6 235.2 6.36 6 235.3 5.17 5 235.4 3.02 3 236.7 1.43 1 236.8 3.76 3 236.9 6.71 6 237.0 8.39 8 237.1 8.45 8 237.2 8.06 8 237.3 7.55 7 237.4 5.9 5 237.5 3.04 3 240.3 1.76 1 240.4 2.84 2 240.5 4.09 4 240.6 6.75 6 240.7 11.92 11 240.8 18.45 18 240.9 23.34 23 241.0 24.79 24 241.1 24.08 24 241.2 23.48 23 241.3 22.84 22 241.4 19.68 19 241.5 12.96 12 241.6 5.27 5 241.7 0.34 0 242.7 1.62 1 242.8 2.54 2 242.9 5.28 5 243.0 8.93 8 243.1 11.63 11 243.2 12.09 12 243.3 10.35 10 243.4 7.18 7 243.5 3.58 3 251.0 3.38 3 251.1 4.62 4 251.2 5.82 5 251.3 6.55 6 251.4 6.06 6 251.5 4.08 4 251.6 1.61 1 252.5 1.21 1 252.6 2.8 2 252.7 5.51 5 252.8 8.48 8 252.9 10.32 10 253.0 10.55 10 253.1 10.02 10 253.2 9.53 9 253.3 8.5 8 253.4 6.07 6 253.5 2.8 2 254.4 1.65 1 254.5 2.71 2 254.6 5.14 5 254.7 10.11 10 254.8 17.82 17 254.9 26.74 26 255.0 34.53 34 255.1 39.14 39 255.2 39.35 39 255.3 34.9 34 255.4 26.5 26 255.5 15.95 15 255.6 6.57 6 255.7 1.16 1 266.5 0.36 0 266.6 1.66 1 266.7 3.91 3 266.8 6.55 6 266.9 8.19 8 267.0 8.52 8 267.1 8.18 8 267.2 7.58 7 267.3 6.36 6 267.4 4.26 4 268.7 0.96 0 268.8 2.43 2 268.9 3.86 3 269.0 4.38 4 269.1 4.04 4 269.2 3.7 3 269.3 3.65 3 269.4 3.21 3 276.7 1.03 1 276.8 3.13 3 276.9 6.73 6 277.0 10.21 10 277.1 12.1 12 277.2 12.45 12 277.3 11.91 11 277.4 10.28 10 277.5 7.16 7 277.6 3.45 3 280.7 1.85 1 280.8 3.18 3 280.9 4.89 4 281.0 6.49 6 281.1 7.36 7 281.2 7.49 7 281.3 6.98 6 281.4 5.56 5 281.5 3.26 3 290.6 1.76 1 290.7 3.19 3 290.8 4.72 4 290.9 6.22 6 291.0 7.71 7 291.1 8.65 8 291.2 8.12 8 291.3 6.09 6 291.4 3.8 3 336.3 0.36 0 336.4 1.75 1 336.5 5.85 5 336.6 12.2 12 336.7 19.44 19 336.8 27.63 27 336.9 39.71 39 337.0 58.13 58 337.1 79.36 79 337.2 94.3 94 337.3 95.42 95 337.4 81.77 81 337.5 57.57 57 337.6 30.04 30 337.7 8.06 8 337.8 0.0 0 354.5 1.01 1 354.6 2.26 2 354.7 6.53 6 354.8 14.46 14 354.9 25.89 25 355.0 40.13 40 355.1 55.41 55 355.2 67.59 67 355.3 70.48 70 355.4 59.91 59 355.5 38.75 38 355.6 16.55 16 355.7 2.56 2 //