MassBank Record: NGA03365



 17alpha-Strophadogenin; 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: NGA03365
RECORD_TITLE: 17alpha-Strophadogenin; 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$NAME: 17alpha-Strophadogenin CH$COMPOUND_CLASS: Steroids CH$FORMULA: C23H32O7 CH$EXACT_MASS: 420.50729 CH$SMILES: C[C@]12CCC3C(CCC4(O)CC(O)CC[C@]34C=O)C1(O)CC(O)[C@H]2C1=CC(=O)OC1 CH$IUPAC: InChI=1S/C23H32O7/c1-20-5-3-15-16(4-7-22(28)9-14(25)2-6-21(15,22)12-24)23(20,29)10-17(26)19(20)13-8-18(27)30-11-13/h8,12,14-17,19,25-26,28-29H,2-7,9-11H2,1H3/t14?,15?,16?,17?,19-,20-,21+,22?,23?/m1/s1 CH$LINK: PUBCHEM CID:10259292 CH$LINK: INCHIKEY LKRKDJSHACERQF-NBJYSJMPSA-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: splash10-03di-0912000000-fc07b6fd69152afde3e1 PK$NUM_PEAK: 787 PK$PEAK: m/z int. rel.int. 118.6 1.58 1 118.7 3.18 3 118.8 5.34 5 118.9 7.05 7 119.0 7.52 7 119.1 6.81 6 119.2 5.44 5 119.3 3.8 3 119.4 2.17 2 120.5 1.06 1 120.6 2.19 2 120.7 3.86 3 120.8 5.51 5 120.9 6.31 6 121.0 5.93 5 121.1 4.85 4 130.5 1.55 1 130.6 3.29 3 130.7 5.33 5 130.8 6.17 6 130.9 5.12 5 132.6 1.06 1 132.7 2.52 2 132.8 5.46 5 132.9 9.37 9 133.0 12.41 12 133.1 12.87 12 133.2 10.6 10 133.3 6.99 6 133.4 3.6 3 134.5 1.53 1 134.6 2.67 2 134.7 3.64 3 134.8 4.32 4 134.9 4.66 4 135.0 4.32 4 135.1 3.17 3 140.7 1.38 1 140.8 2.69 2 140.9 4.27 4 141.0 5.29 5 141.1 5.17 5 141.2 4.05 4 141.3 2.51 2 142.5 1.1 1 142.6 2.65 2 142.7 4.54 4 142.8 6.26 6 142.9 7.82 7 143.0 9.53 9 143.1 10.91 10 143.2 10.75 10 143.3 8.39 8 143.4 4.72 4 143.5 1.5 1 144.3 1.8 1 144.4 3.37 3 144.5 4.87 4 144.6 6.65 6 144.7 10.85 10 144.8 18.64 18 144.9 28.66 28 145.0 36.65 36 145.1 38.72 38 145.2 34.31 34 145.3 25.57 25 145.4 15.28 15 145.5 6.2 6 145.6 0.73 0 148.6 0.77 0 148.7 2.06 2 148.8 3.82 3 148.9 5.15 5 149.0 5.31 5 149.1 4.47 4 149.2 3.29 3 156.7 3.37 3 156.8 5.09 5 156.9 6.91 6 157.0 7.69 7 157.1 7.1 7 157.2 5.76 5 157.3 4.3 4 157.4 2.81 2 158.6 1.64 1 158.7 3.26 3 158.8 6.39 6 158.9 10.02 10 159.0 11.98 11 159.1 11.15 11 159.2 8.62 8 159.3 6.05 6 159.4 3.91 3 159.5 2.01 2 160.2 1.43 1 160.3 2.95 2 160.4 6.03 6 160.5 11.18 11 160.6 19.1 19 160.7 30.66 30 160.8 46.34 46 160.9 65.05 64 161.0 83.07 82 161.1 95.65 95 161.2 99.99 99 161.3 94.95 94 161.4 78.79 78 161.5 52.07 52 161.6 22.7 22 161.7 2.59 2 162.6 1.62 1 162.7 2.74 2 162.8 5.05 5 162.9 7.99 7 163.0 9.88 9 163.1 9.11 9 163.2 5.84 5 163.3 2.15 2 168.5 1.58 1 168.6 2.68 2 168.7 3.74 3 168.8 4.24 4 168.9 4.07 4 169.0 3.71 3 169.1 3.63 3 169.2 3.67 3 169.3 3.23 3 170.5 2.44 2 170.6 4.18 4 170.7 6.72 6 170.8 9.35 9 170.9 12.03 12 171.0 14.85 14 171.1 16.51 16 171.2 15.09 15 171.3 10.56 10 171.4 5.23 5 171.5 1.5 1 172.6 1.47 1 172.7 3.41 3 172.8 5.27 5 172.9 5.88 5 173.0 5.23 5 173.1 4.65 4 173.2 5.13 5 173.3 6.0 5 173.4 5.68 5 173.5 3.76 3 173.6 1.47 1 174.6 1.44 1 174.7 3.02 3 174.8 6.18 6 174.9 9.86 9 175.0 11.94 11 175.1 11.11 11 175.2 8.0 7 175.3 4.4 4 175.4 1.72 1 178.6 1.8 1 178.7 3.2 3 178.8 4.52 4 178.9 4.87 4 179.0 3.85 3 179.1 2.08 2 180.5 1.01 1 180.6 2.39 2 180.7 4.48 4 180.8 6.03 6 180.9 6.15 6 181.0 5.34 5 181.1 4.61 4 181.2 3.95 3 181.3 2.82 2 183.0 6.02 6 183.1 7.7 7 183.2 9.34 9 183.3 9.51 9 183.4 7.42 7 183.5 3.91 3 184.5 1.32 1 184.6 3.09 3 184.7 6.07 6 184.8 9.53 9 184.9 11.98 11 185.0 12.63 12 185.1 11.91 11 185.2 10.25 10 185.3 7.41 7 185.4 3.76 3 186.4 1.02 1 186.5 2.13 2 186.6 3.86 3 186.7 6.0 5 186.8 8.16 8 186.9 10.67 10 187.0 13.41 13 187.1 14.89 14 187.2 13.57 13 187.3 9.92 9 187.4 5.98 5 187.5 3.16 3 188.8 4.86 4 188.9 5.84 5 189.0 7.85 7 189.1 9.72 9 189.2 9.53 9 189.3 6.78 6 189.4 3.08 3 192.7 1.43 1 192.8 3.08 3 192.9 5.08 5 193.0 6.07 6 193.1 5.15 5 193.2 3.05 3 196.4 1.2 1 196.5 2.2 2 196.6 4.18 4 196.7 7.68 7 196.8 11.82 11 196.9 14.72 14 197.0 15.38 15 197.1 14.22 14 197.2 11.88 11 197.3 8.64 8 197.4 5.28 5 197.5 2.93 2 198.4 2.06 2 198.5 3.6 3 198.6 4.84 4 198.7 5.6 5 198.8 6.69 6 198.9 9.69 9 199.0 14.69 14 199.1 18.85 18 199.2 18.81 18 199.3 14.22 14 199.4 7.91 7 199.5 2.95 2 208.6 0.81 0 208.7 2.04 2 208.8 4.19 4 208.9 6.24 6 209.0 6.69 6 209.1 5.27 5 209.2 3.18 3 212.7 2.07 2 212.8 4.01 4 212.9 5.83 5 213.0 6.4 6 213.1 5.46 5 213.2 3.93 3 213.3 2.74 2 214.6 1.75 1 214.7 2.92 2 214.8 4.26 4 214.9 5.63 5 215.0 6.8 6 215.1 7.34 7 215.2 6.88 6 215.3 5.57 5 215.4 4.03 4 218.7 1.64 1 218.8 2.74 2 218.9 4.16 4 219.0 5.01 5 219.1 4.57 4 219.2 3.1 3 226.6 1.01 1 226.7 2.58 2 226.8 4.66 4 226.9 5.93 5 227.0 5.48 5 227.1 4.07 4 227.2 3.11 3 227.3 2.97 2 227.4 2.8 2 227.5 2.02 2 227.6 1.01 1 227.7 0.33 0 227.8 0.17 0 227.9 0.2 0 228.0 0.27 0 228.1 0.27 0 228.2 0.25 0 228.3 0.23 0 228.4 0.23 0 228.5 0.24 0 228.6 0.32 0 228.7 0.62 0 228.8 1.37 1 228.9 2.53 2 229.0 3.56 3 229.1 3.78 3 229.2 3.06 3 230.6 1.58 1 230.7 3.32 3 230.8 5.16 5 230.9 5.77 5 231.0 4.53 4 231.1 2.35 2 232.7 1.88 1 232.8 3.2 3 232.9 4.97 4 233.0 5.97 5 233.1 5.5 5 233.2 4.05 4 233.3 2.52 2 242.8 2.23 2 242.9 3.63 3 243.0 5.04 5 243.1 5.44 5 243.2 4.23 4 243.3 2.09 2 246.6 1.49 1 246.7 3.57 3 246.8 5.46 5 246.9 6.1 6 247.0 5.37 5 247.1 4.08 4 247.2 2.89 2 260.6 3.1 3 260.7 3.97 3 260.8 5.43 5 260.9 7.27 7 261.0 8.74 8 261.1 8.87 8 261.2 7.14 7 261.3 4.21 4 261.4 1.57 1 274.5 0.54 0 274.6 1.74 1 274.7 3.48 3 274.8 5.06 5 274.9 6.65 6 275.0 9.23 9 275.1 12.93 12 275.2 15.54 15 275.3 14.41 14 275.4 9.69 9 275.5 4.25 4 275.6 0.76 0 284.7 1.52 1 284.8 2.87 2 284.9 4.43 4 285.0 5.42 5 285.1 5.12 5 285.2 3.59 3 285.3 1.7 1 292.8 3.16 3 292.9 4.52 4 293.0 6.15 6 293.1 7.41 7 293.2 7.37 7 293.3 5.59 5 293.4 2.94 2 302.6 1.85 1 302.7 3.6 3 302.8 5.91 5 302.9 7.98 7 303.0 9.14 9 303.1 9.56 9 303.2 9.79 9 303.3 9.55 9 303.4 7.85 7 303.5 4.7 4 303.6 1.64 1 320.4 2.39 2 320.5 3.45 3 320.6 4.44 4 320.7 6.33 6 320.8 10.8 10 320.9 18.43 18 321.0 27.65 27 321.1 35.44 35 321.2 38.66 38 321.3 35.21 35 321.4 25.58 25 321.5 13.46 13 321.6 3.78 3 330.6 1.14 1 330.7 2.44 2 330.8 3.84 3 330.9 4.71 4 331.0 5.01 5 331.1 4.99 4 331.2 4.49 4 331.3 3.22 3 338.7 1.81 1 338.8 4.31 4 338.9 9.47 9 339.0 16.56 16 339.1 22.51 22 339.2 24.49 24 339.3 22.09 22 339.4 16.61 16 339.5 9.75 9 339.6 3.59 3 348.7 2.12 2 348.8 3.29 3 348.9 5.62 5 349.0 8.6 8 349.1 10.78 10 349.2 10.72 10 349.3 8.15 8 349.4 4.38 4 349.5 1.32 1 366.6 0.98 0 366.7 2.15 2 366.8 3.45 3 366.9 4.14 4 367.0 3.82 3 367.1 2.83 2 367.2 1.83 1 367.3 1.16 1 367.4 0.76 0 367.5 0.45 0 367.6 0.26 0 367.7 0.22 0 367.8 0.24 0 367.9 0.28 0 368.0 0.31 0 368.1 0.31 0 368.2 0.3 0 368.3 0.28 0 368.4 0.27 0 368.5 0.27 0 368.6 0.29 0 368.7 0.31 0 368.8 0.32 0 368.9 0.31 0 369.0 0.29 0 369.1 0.29 0 369.2 0.3 0 369.3 0.32 0 369.4 0.32 0 369.5 0.3 0 369.6 0.27 0 369.7 0.27 0 369.8 0.28 0 369.9 0.3 0 370.0 0.31 0 370.1 0.31 0 370.2 0.29 0 370.3 0.28 0 370.4 0.29 0 370.5 0.3 0 370.6 0.31 0 370.7 0.3 0 370.8 0.28 0 370.9 0.27 0 371.0 0.28 0 371.1 0.3 0 371.2 0.31 0 371.3 0.31 0 371.4 0.29 0 371.5 0.28 0 371.6 0.27 0 371.7 0.29 0 371.8 0.32 0 371.9 0.33 0 372.0 0.33 0 372.1 0.31 0 372.2 0.29 0 372.3 0.29 0 372.4 0.3 0 372.5 0.32 0 372.6 0.32 0 372.7 0.31 0 372.8 0.29 0 372.9 0.28 0 373.0 0.29 0 373.1 0.31 0 373.2 0.31 0 373.3 0.3 0 373.4 0.29 0 373.5 0.28 0 373.6 0.29 0 373.7 0.31 0 373.8 0.32 0 373.9 0.31 0 374.0 0.3 0 374.1 0.29 0 374.2 0.29 0 374.3 0.29 0 374.4 0.3 0 374.5 0.3 0 374.6 0.29 0 374.7 0.27 0 374.8 0.27 0 374.9 0.29 0 375.0 0.31 0 375.1 0.32 0 375.2 0.3 0 375.3 0.28 0 375.4 0.27 0 375.5 0.29 0 375.6 0.3 0 375.7 0.31 0 375.8 0.31 0 375.9 0.3 0 376.0 0.29 0 376.1 0.29 0 376.2 0.3 0 376.3 0.31 0 376.4 0.32 0 376.5 0.32 0 376.6 0.3 0 376.7 0.29 0 376.8 0.29 0 376.9 0.3 0 377.0 0.31 0 377.1 0.31 0 377.2 0.3 0 377.3 0.29 0 377.4 0.29 0 377.5 0.3 0 377.6 0.31 0 377.7 0.31 0 377.8 0.31 0 377.9 0.3 0 378.0 0.29 0 378.1 0.29 0 378.2 0.3 0 378.3 0.31 0 378.4 0.31 0 378.5 0.3 0 378.6 0.29 0 378.7 0.28 0 378.8 0.29 0 378.9 0.3 0 379.0 0.3 0 379.1 0.29 0 379.2 0.27 0 379.3 0.27 0 379.4 0.28 0 379.5 0.29 0 379.6 0.29 0 379.7 0.29 0 379.8 0.28 0 379.9 0.27 0 380.0 0.28 0 380.1 0.29 0 380.2 0.3 0 380.3 0.3 0 380.4 0.3 0 380.5 0.28 0 380.6 0.28 0 380.7 0.29 0 380.8 0.31 0 380.9 0.32 0 381.0 0.31 0 381.1 0.29 0 381.2 0.28 0 381.3 0.29 0 381.4 0.3 0 381.5 0.31 0 381.6 0.31 0 381.7 0.3 0 381.8 0.29 0 381.9 0.29 0 382.0 0.29 0 382.1 0.3 0 382.2 0.3 0 382.3 0.29 0 382.4 0.29 0 382.5 0.29 0 382.6 0.3 0 382.7 0.31 0 382.8 0.32 0 382.9 0.31 0 383.0 0.29 0 383.1 0.27 0 383.2 0.27 0 383.3 0.29 0 383.4 0.31 0 383.5 0.31 0 383.6 0.29 0 383.7 0.27 0 383.8 0.27 0 383.9 0.3 0 384.0 0.32 0 384.1 0.33 0 384.2 0.33 0 384.3 0.31 0 384.4 0.3 0 384.5 0.29 0 384.6 0.28 0 384.7 0.29 0 384.8 0.31 0 384.9 0.35 0 385.0 0.42 0 385.1 0.55 0 385.2 0.76 0 385.3 1.01 1 385.4 1.17 1 385.5 1.04 1 385.6 0.69 0 385.7 0.36 0 385.8 0.23 0 385.9 0.27 0 386.0 0.31 0 386.1 0.3 0 386.2 0.28 0 386.3 0.26 0 386.4 0.27 0 386.5 0.3 0 386.6 0.31 0 386.7 0.31 0 386.8 0.29 0 386.9 0.28 0 387.0 0.29 0 387.1 0.3 0 387.2 0.32 0 387.3 0.32 0 387.4 0.32 0 387.5 0.31 0 387.6 0.29 0 387.7 0.29 0 387.8 0.3 0 387.9 0.32 0 388.0 0.32 0 388.1 0.31 0 388.2 0.29 0 388.3 0.29 0 388.4 0.3 0 388.5 0.31 0 388.6 0.31 0 388.7 0.31 0 388.8 0.29 0 388.9 0.28 0 389.0 0.28 0 389.1 0.3 0 389.2 0.3 0 389.3 0.3 0 389.4 0.29 0 389.5 0.28 0 389.6 0.29 0 389.7 0.31 0 389.8 0.32 0 389.9 0.31 0 390.0 0.28 0 390.1 0.26 0 390.2 0.27 0 390.3 0.28 0 390.4 0.3 0 390.5 0.31 0 390.6 0.31 0 390.7 0.3 0 390.8 0.28 0 390.9 0.29 0 391.0 0.3 0 391.1 0.32 0 391.2 0.32 0 391.3 0.3 0 391.4 0.28 0 391.5 0.28 0 391.6 0.3 0 391.7 0.32 0 391.8 0.32 0 391.9 0.31 0 392.0 0.28 0 392.1 0.27 0 392.2 0.29 0 392.3 0.31 0 392.4 0.32 0 392.5 0.31 0 392.6 0.29 0 392.7 0.29 0 392.8 0.29 0 392.9 0.31 0 393.0 0.32 0 393.1 0.32 0 393.2 0.3 0 393.3 0.29 0 393.4 0.29 0 393.5 0.31 0 393.6 0.32 0 393.7 0.32 0 393.8 0.3 0 393.9 0.28 0 394.0 0.28 0 394.1 0.29 0 394.2 0.3 0 394.3 0.29 0 394.4 0.28 0 394.5 0.28 0 394.6 0.28 0 394.7 0.29 0 394.8 0.3 0 394.9 0.3 0 395.0 0.3 0 395.1 0.28 0 395.2 0.27 0 395.3 0.28 0 395.4 0.29 0 395.5 0.31 0 395.6 0.32 0 395.7 0.3 0 395.8 0.28 0 395.9 0.27 0 396.0 0.28 0 396.1 0.3 0 396.2 0.31 0 396.3 0.31 0 396.4 0.29 0 396.5 0.28 0 396.6 0.29 0 396.7 0.31 0 396.8 0.33 0 396.9 0.32 0 397.0 0.3 0 397.1 0.27 0 397.2 0.26 0 397.3 0.28 0 397.4 0.3 0 397.5 0.32 0 397.6 0.32 0 397.7 0.3 0 397.8 0.28 0 397.9 0.28 0 398.0 0.3 0 398.1 0.31 0 398.2 0.32 0 398.3 0.3 0 398.4 0.29 0 398.5 0.28 0 398.6 0.28 0 398.7 0.29 0 398.8 0.3 0 398.9 0.3 0 399.0 0.29 0 399.1 0.28 0 399.2 0.29 0 399.3 0.31 0 399.4 0.32 0 399.5 0.32 0 399.6 0.31 0 399.7 0.3 0 399.8 0.29 0 399.9 0.3 0 400.0 0.31 0 400.1 0.31 0 400.2 0.3 0 400.3 0.29 0 400.4 0.29 0 400.5 0.3 0 400.6 0.31 0 400.7 0.32 0 400.8 0.31 0 400.9 0.29 0 401.0 0.28 0 401.1 0.28 0 401.2 0.3 0 401.3 0.31 0 401.4 0.31 0 401.5 0.31 0 401.6 0.29 0 401.7 0.28 0 401.8 0.26 0 401.9 0.24 0 402.0 0.21 0 402.1 0.18 0 402.2 0.2 0 402.3 0.47 0 402.4 1.24 1 402.5 2.28 2 402.6 3.09 3 402.7 4.46 4 402.8 7.28 7 402.9 11.5 11 403.0 16.37 16 403.1 21.21 21 403.2 24.9 24 403.3 24.94 24 403.4 19.45 19 403.5 10.33 10 403.6 2.45 2 420.6 1.33 1 420.7 3.0 2 420.8 5.03 5 420.9 6.67 6 421.0 7.73 7 421.1 8.8 8 421.2 9.86 9 421.3 9.65 9 421.4 7.18 7 421.5 3.46 3 //