MassBank Record: NGA03173



 Hyrcanogenin; 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: NGA03173
RECORD_TITLE: Hyrcanogenin; 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$NAME: Hyrcanogenin CH$COMPOUND_CLASS: Steroids CH$FORMULA: C23H30O5 CH$EXACT_MASS: 386.49255000000005 CH$SMILES: C[C@]12CCC3C(CCC4=CC(O)CC[C@@]43C=O)C1(O)CCC2C1=CC(=O)OC1 CH$IUPAC: InChI=1S/C23H30O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h10-11,13,16-19,25,27H,2-9,12H2,1H3/t16?,17?,18?,19?,21-,22-,23?/m1/s1 CH$LINK: CAS 14530-91-7 CH$LINK: INCHIKEY JPIDFRQBAGAXJM-NGIHOKHASA-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: splash10-00mk-0910000000-6b5be707da28aea92c44 PK$NUM_PEAK: 753 PK$PEAK: m/z int. rel.int. 66.6 1.92 1 66.7 3.69 3 66.8 5.58 5 66.9 7.12 7 67.0 8.42 8 67.1 9.56 9 67.2 9.91 9 67.3 8.53 8 67.4 5.44 5 67.5 2.11 2 78.6 1.61 1 78.7 3.38 3 78.8 5.05 5 78.9 6.1 6 79.0 6.7 6 79.1 7.44 7 79.2 8.17 8 79.3 7.79 7 79.4 5.58 5 79.5 2.5 2 80.5 2.17 2 80.6 4.17 4 80.7 6.87 6 80.8 10.05 10 80.9 13.22 13 81.0 15.5 15 81.1 15.85 15 81.2 13.68 13 81.3 9.46 9 81.4 4.79 4 81.5 1.42 1 90.3 0.76 0 90.4 3.29 3 90.5 7.39 7 90.6 11.11 11 90.7 13.51 13 90.8 15.65 15 90.9 18.65 18 91.0 21.53 21 91.1 22.27 22 91.2 20.16 20 91.3 15.83 15 91.4 10.19 10 91.5 4.56 4 92.4 1.46 1 92.5 3.56 3 92.6 6.11 6 92.7 8.26 8 92.8 9.99 9 92.9 12.07 12 93.0 14.72 14 93.1 16.87 16 93.2 16.89 16 93.3 14.02 14 93.4 9.14 9 93.5 4.24 4 94.5 2.6 2 94.6 4.54 4 94.7 6.82 6 94.8 9.52 9 94.9 11.9 11 95.0 12.88 12 95.1 12.06 12 95.2 10.19 10 95.3 7.99 7 95.4 5.47 5 95.5 2.78 2 104.3 1.41 1 104.4 2.96 2 104.5 4.63 4 104.6 6.3 6 104.7 8.43 8 104.8 11.48 11 104.9 15.24 15 105.0 18.64 18 105.1 20.34 20 105.2 19.72 19 105.3 16.87 16 105.4 12.17 12 105.5 6.6 6 105.6 1.93 1 106.6 3.54 3 106.7 4.83 4 106.8 6.96 6 106.9 9.9 9 107.0 12.98 12 107.1 15.14 15 107.2 15.43 15 107.3 13.41 13 107.4 9.41 9 107.5 4.74 4 107.6 1.28 1 108.4 1.51 1 108.5 3.29 3 108.6 5.79 5 108.7 8.56 8 108.8 11.03 11 108.9 13.33 13 109.0 15.9 15 109.1 18.11 18 109.2 18.1 18 109.3 14.79 14 109.4 9.36 9 109.5 4.14 4 116.3 0.76 0 116.4 2.5 2 116.5 5.85 5 116.6 10.35 10 116.7 15.81 15 116.8 22.56 22 116.9 29.61 29 117.0 34.01 33 117.1 33.78 33 117.2 29.74 29 117.3 23.29 23 117.4 14.95 14 117.5 6.37 6 117.6 0.79 0 118.2 0.58 0 118.3 2.78 2 118.4 7.2 7 118.5 13.62 13 118.6 21.32 21 118.7 30.84 30 118.8 44.25 44 118.9 61.49 61 119.0 76.96 76 119.1 83.45 83 119.2 78.98 78 119.3 66.38 66 119.4 48.1 48 119.5 26.74 26 119.6 8.25 8 119.7 0.01 0 120.6 2.66 2 120.7 3.9 3 120.8 5.52 5 120.9 7.95 7 121.0 11.3 11 121.1 14.31 14 121.2 14.85 14 121.3 11.96 11 121.4 7.04 7 121.5 2.71 2 124.2 0.15 0 124.3 1.4 1 124.4 6.15 6 124.5 13.99 13 124.6 22.77 22 124.7 31.0 30 124.8 40.47 40 124.9 53.74 53 125.0 68.63 68 125.1 77.81 77 125.2 75.27 75 125.3 61.34 61 125.4 41.26 41 125.5 21.38 21 125.6 7.08 7 125.7 0.76 0 128.3 1.95 1 128.4 3.25 3 128.5 4.87 4 128.6 7.12 7 128.7 9.69 9 128.8 11.99 11 128.9 13.91 13 129.0 15.32 15 129.1 15.5 15 129.2 14.07 14 129.3 11.55 11 129.4 8.52 8 129.5 5.15 5 129.6 2.07 2 130.3 1.84 1 130.4 3.11 3 130.5 5.34 5 130.6 8.67 8 130.7 13.35 13 130.8 19.67 19 130.9 26.78 26 131.0 32.14 32 131.1 33.51 33 131.2 30.76 30 131.3 25.04 25 131.4 17.52 17 131.5 9.86 9 131.6 4.06 4 132.4 1.0 0 132.5 2.54 2 132.6 5.75 5 132.7 10.6 10 132.8 16.21 16 132.9 21.3 21 133.0 24.5 24 133.1 25.09 25 133.2 23.52 23 133.3 20.59 20 133.4 16.25 16 133.5 10.27 10 133.6 4.08 4 134.6 3.38 3 134.7 4.12 4 134.8 6.21 6 134.9 10.12 10 135.0 13.94 13 135.1 15.23 15 135.2 13.54 13 135.3 10.17 10 135.4 6.41 6 135.5 3.05 3 136.7 2.66 2 136.8 4.12 4 136.9 5.81 5 137.0 7.16 7 137.1 7.35 7 137.2 6.11 6 137.3 4.09 4 140.4 0.96 0 140.5 2.51 2 140.6 5.26 5 140.7 9.26 9 140.8 13.31 13 140.9 15.76 15 141.0 16.64 16 141.1 17.32 17 141.2 17.57 17 141.3 15.2 15 141.4 9.57 9 141.5 3.49 3 142.2 0.99 0 142.3 3.51 3 142.4 6.87 6 142.5 9.3 9 142.6 10.85 10 142.7 14.93 14 142.8 24.53 24 142.9 36.95 36 143.0 45.69 45 143.1 47.43 47 143.2 43.5 43 143.3 35.26 35 143.4 23.08 23 143.5 9.98 9 143.6 1.22 1 144.3 2.14 2 144.4 4.38 4 144.5 8.42 8 144.6 13.16 13 144.7 20.69 20 144.8 36.81 36 144.9 62.62 62 145.0 88.01 87 145.1 99.99 99 145.2 95.43 95 145.3 80.21 80 145.4 59.53 59 145.5 36.01 35 145.6 14.67 14 145.7 1.47 1 146.4 0.2 0 146.5 1.69 1 146.6 5.18 5 146.7 10.18 10 146.8 15.49 15 146.9 19.45 19 147.0 20.63 20 147.1 19.15 19 147.2 16.35 16 147.3 13.04 13 147.4 9.06 9 147.5 4.8 4 147.6 1.56 1 148.6 0.59 0 148.7 2.32 2 148.8 4.89 4 148.9 7.22 7 149.0 8.94 8 149.1 10.15 10 149.2 10.04 10 149.3 7.52 7 149.4 3.48 3 152.3 1.13 1 152.4 3.39 3 152.5 7.15 7 152.6 11.82 11 152.7 17.54 17 152.8 25.38 25 152.9 35.03 34 153.0 43.53 43 153.1 47.93 47 153.2 47.57 47 153.3 42.42 42 153.4 31.87 31 153.5 17.62 17 153.6 5.05 5 154.4 3.27 3 154.5 5.41 5 154.6 9.11 9 154.7 13.91 13 154.8 19.23 19 154.9 24.83 24 155.0 30.46 30 155.1 35.08 35 155.2 36.69 36 155.3 33.26 33 155.4 24.59 24 155.5 13.48 13 155.6 4.39 4 156.5 2.47 2 156.6 4.47 4 156.7 7.8 7 156.8 12.95 12 156.9 19.91 19 157.0 26.28 26 157.1 28.49 28 157.2 26.04 26 157.3 21.93 21 157.4 17.84 17 157.5 12.51 12 157.6 5.88 5 158.3 3.4 3 158.4 4.98 4 158.5 8.59 8 158.6 14.08 14 158.7 20.43 20 158.8 27.13 27 158.9 34.02 33 159.0 40.24 40 159.1 44.75 44 159.2 46.59 46 159.3 43.46 43 159.4 33.11 33 159.5 17.85 17 159.6 4.62 4 160.4 1.4 1 160.5 3.09 3 160.6 5.59 5 160.7 8.46 8 160.8 10.74 10 160.9 11.85 11 161.0 12.54 12 161.1 13.93 13 161.2 15.38 15 161.3 14.64 14 161.4 10.66 10 161.5 5.26 5 161.6 1.22 1 162.6 1.87 1 162.7 3.21 3 162.8 5.55 5 162.9 7.72 7 163.0 8.16 8 163.1 6.91 6 163.2 5.24 5 163.3 3.81 3 166.5 0.48 0 166.6 2.43 2 166.7 5.92 5 166.8 9.05 9 166.9 9.94 9 167.0 9.04 9 167.1 8.28 8 167.2 8.27 8 167.3 7.77 7 167.4 5.87 5 167.5 3.3 3 168.4 2.38 2 168.5 4.11 4 168.6 6.33 6 168.7 9.61 9 168.8 14.1 14 168.9 19.28 19 169.0 24.32 24 169.1 27.98 27 169.2 28.93 28 169.3 26.69 26 169.4 21.63 21 169.5 14.46 14 169.6 6.86 6 169.7 1.64 1 170.3 0.42 0 170.4 2.14 2 170.5 5.53 5 170.6 10.44 10 170.7 16.13 16 170.8 21.66 21 170.9 27.34 27 171.0 34.99 34 171.1 44.74 44 171.2 52.08 52 171.3 50.38 50 171.4 37.83 37 171.5 20.23 20 171.6 6.04 6 172.4 1.68 1 172.5 4.0 3 172.6 8.57 8 172.7 14.62 14 172.8 20.39 20 172.9 24.36 24 173.0 26.25 26 173.1 26.64 26 173.2 25.63 25 173.3 22.18 22 173.4 15.56 15 173.5 7.45 7 173.6 1.43 1 174.6 3.29 3 174.7 5.22 5 174.8 8.63 8 174.9 11.93 11 175.0 14.06 14 175.1 15.67 15 175.2 16.85 16 175.3 15.89 15 175.4 11.73 11 175.5 6.06 6 175.6 1.74 1 176.5 1.64 1 176.6 2.93 2 176.7 5.5 5 176.8 9.2 9 176.9 12.62 12 177.0 13.97 13 177.1 13.17 13 177.2 11.75 11 177.3 10.27 10 177.4 7.73 7 177.5 4.07 4 178.7 2.93 2 178.8 4.21 4 178.9 6.29 6 179.0 8.69 8 179.1 9.62 9 179.2 8.03 8 179.3 4.99 4 180.7 2.86 2 180.8 6.38 6 180.9 12.3 12 181.0 17.99 17 181.1 20.87 20 181.2 20.57 20 181.3 17.78 17 181.4 12.7 12 181.5 6.31 6 182.5 4.24 4 182.6 5.33 5 182.7 7.74 7 182.8 11.64 11 182.9 15.71 15 183.0 18.76 18 183.1 20.4 20 183.2 19.76 19 183.3 15.64 15 183.4 8.89 8 183.5 2.79 2 184.5 2.53 2 184.6 5.1 5 184.7 8.99 8 184.8 14.44 14 184.9 21.54 21 185.0 28.43 28 185.1 32.29 32 185.2 32.49 32 185.3 30.21 30 185.4 25.14 25 185.5 16.47 16 185.6 6.65 6 185.7 0.46 0 186.5 2.15 2 186.6 4.31 4 186.7 8.79 8 186.8 14.52 14 186.9 20.25 20 187.0 25.26 25 187.1 28.41 28 187.2 28.29 28 187.3 24.92 24 187.4 19.54 19 187.5 12.93 12 187.6 6.02 6 187.7 1.07 1 189.0 4.25 4 189.1 5.38 5 189.2 7.05 7 189.3 8.72 8 189.4 8.74 8 189.5 6.31 6 189.6 2.86 2 190.8 2.48 2 190.9 4.33 4 191.0 6.17 6 191.1 6.98 6 191.2 6.41 6 191.3 4.94 4 191.4 3.19 3 192.9 4.81 4 193.0 6.38 6 193.1 8.37 8 193.2 9.68 9 193.3 9.15 9 193.4 6.63 6 193.5 3.31 3 194.5 1.9 1 194.6 4.39 4 194.7 9.37 9 194.8 14.67 14 194.9 18.11 18 195.0 19.55 19 195.1 19.74 19 195.2 18.34 18 195.3 14.69 14 195.4 9.59 9 195.5 4.8 4 196.5 4.29 4 196.6 6.57 6 196.7 8.99 8 196.8 11.62 11 196.9 16.3 16 197.0 24.08 24 197.1 31.93 31 197.2 34.59 34 197.3 29.88 29 197.4 20.51 20 197.5 10.9 10 197.6 4.03 4 198.6 2.97 2 198.7 4.33 4 198.8 7.84 7 198.9 13.4 13 199.0 19.08 19 199.1 22.12 22 199.2 20.67 20 199.3 15.22 15 199.4 8.41 8 199.5 3.07 3 200.7 3.72 3 200.8 4.95 4 200.9 6.34 6 201.0 7.82 7 201.1 9.67 9 201.2 11.41 11 201.3 11.16 11 201.4 7.84 7 201.5 3.2 3 204.9 3.93 3 205.0 5.65 5 205.1 7.22 7 205.2 8.08 8 205.3 7.6 7 205.4 5.46 5 205.5 2.55 2 206.8 2.9 2 206.9 3.94 3 207.0 4.96 4 207.1 6.38 6 207.2 8.15 8 207.3 9.3 9 207.4 8.56 8 207.5 5.8 5 207.6 2.52 2 208.7 2.48 2 208.8 4.25 4 208.9 6.78 6 209.0 9.69 9 209.1 12.44 12 209.2 14.5 14 209.3 15.1 15 209.4 13.36 13 209.5 9.35 9 209.6 4.78 4 210.6 4.61 4 210.7 5.88 5 210.8 8.81 8 210.9 13.6 13 211.0 18.55 18 211.1 21.47 21 211.2 21.64 21 211.3 19.36 19 211.4 14.79 14 211.5 8.62 8 211.6 2.96 2 212.7 1.1 1 212.8 2.76 2 212.9 4.76 4 213.0 6.24 6 213.1 6.83 6 213.2 6.65 6 213.3 5.76 5 213.4 4.18 4 214.5 1.98 1 214.6 3.44 3 214.7 6.0 5 214.8 8.82 8 214.9 10.08 10 215.0 8.89 8 216.9 3.75 3 217.0 5.69 5 217.1 8.88 8 217.2 11.56 11 217.3 11.38 11 217.4 7.98 7 217.5 3.7 3 220.7 4.39 4 220.8 5.58 5 220.9 7.79 7 221.0 11.19 11 221.1 14.29 14 221.2 15.45 15 221.3 14.1 14 221.4 10.66 10 221.5 6.31 6 221.6 2.72 2 222.7 1.75 1 222.8 3.67 3 222.9 6.14 6 223.0 8.09 8 223.1 8.99 8 223.2 8.92 8 223.3 7.87 7 223.4 5.68 5 223.5 2.88 2 226.8 2.78 2 226.9 4.23 4 227.0 5.56 5 227.1 6.17 6 227.2 5.84 5 227.3 4.87 4 227.4 3.62 3 232.6 0.57 0 232.7 2.01 2 232.8 4.75 4 232.9 7.25 7 233.0 7.99 7 233.1 7.41 7 233.2 7.27 7 233.3 7.77 7 233.4 7.21 7 233.5 4.67 4 234.7 2.11 2 234.8 5.1 5 234.9 9.85 9 235.0 13.8 13 235.1 14.01 13 235.2 10.26 10 235.3 5.6 5 235.4 2.95 2 238.8 1.0 0 238.9 2.5 2 239.0 4.54 4 239.1 6.1 6 239.2 6.09 6 239.3 4.53 4 239.4 2.62 2 248.5 1.17 1 248.6 2.98 2 248.7 4.97 4 248.8 5.84 5 248.9 5.4 5 249.0 4.63 4 249.1 4.57 4 249.2 5.33 5 249.3 5.98 5 249.4 5.43 5 249.5 3.56 3 260.7 1.01 1 260.8 2.68 2 260.9 5.65 5 261.0 8.78 8 261.1 10.08 10 261.2 8.6 8 261.3 5.51 5 261.4 2.84 2 262.6 0.58 0 262.7 1.77 1 262.8 5.36 5 262.9 10.59 10 263.0 14.74 14 263.1 15.44 15 263.2 13.46 13 263.3 11.28 11 263.4 9.52 9 263.5 6.9 6 263.6 3.33 3 273.1 1.61 1 273.2 3.25 3 273.3 4.83 4 273.4 4.79 4 273.5 2.97 2 276.5 1.74 1 276.6 3.02 3 276.7 5.18 5 276.8 7.54 7 276.9 9.47 9 277.0 10.91 10 277.1 12.07 12 277.2 12.78 12 277.3 12.34 12 277.4 10.01 9 277.5 6.09 6 277.6 2.25 2 286.8 2.21 2 286.9 3.57 3 287.0 5.29 5 287.1 7.5 7 287.2 9.41 9 287.3 9.58 9 287.4 7.58 7 287.5 4.49 4 287.6 1.85 1 304.6 1.57 1 304.7 3.28 3 304.8 5.16 5 304.9 7.12 7 305.0 8.9 8 305.1 10.19 10 305.2 11.29 11 305.3 12.16 12 305.4 11.32 11 305.5 7.66 7 305.6 2.87 2 322.5 1.83 1 322.6 3.86 3 322.7 5.92 5 322.8 7.75 7 322.9 9.8 9 323.0 12.42 12 323.1 15.21 15 323.2 17.58 17 323.3 18.92 18 323.4 17.98 17 323.5 13.55 13 323.6 6.79 6 323.7 1.35 1 332.9 4.41 4 333.0 7.42 7 333.1 11.89 11 333.2 15.83 15 333.3 16.28 16 333.4 12.08 12 333.5 5.69 5 333.6 1.04 1 350.6 2.23 2 350.7 3.96 3 350.8 6.14 6 350.9 8.54 8 351.0 11.04 11 351.1 13.11 13 351.2 13.75 13 351.3 12.03 12 351.4 8.1 8 351.5 3.59 3 //