MassBank Record: NGA02662



 Ginkgolide B; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA02662
RECORD_TITLE: Ginkgolide B; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Diterpenoids, Ginkgolide diterpenoids

CH$NAME: Ginkgolide B CH$COMPOUND_CLASS: Terpenoids CH$FORMULA: C20H24O10 CH$EXACT_MASS: 424.40828 CH$SMILES: C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@@]12O CH$IUPAC: InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11+,15+,17+,18+,19-,20-/m1/s1 CH$LINK: CAS 15291-77-7 CH$LINK: PUBCHEM CID:21105603 16498780 23089477 23498733 17471790 26232116 CH$LINK: INCHIKEY SQOJOAFXDQDRGF-MMQTXUMRSA-N
AC$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$SPLASH: splash10-01t9-0059400000-eb8b4c921994bf9e6a8f PK$NUM_PEAK: 334 PK$PEAK: m/z int. rel.int. 112.7 2.29 2 112.8 3.55 3 112.9 4.75 4 113.0 5.15 5 113.1 4.49 4 113.2 3.25 3 186.6 1.08 1 186.7 2.33 2 186.8 4.66 4 186.9 6.97 6 187.0 7.62 7 187.1 6.14 6 187.2 3.76 3 187.3 1.87 1 224.7 2.19 2 224.8 3.26 3 224.9 4.45 4 225.0 5.48 5 225.1 5.7 5 225.2 4.59 4 225.3 2.54 2 228.7 1.87 1 228.8 3.4 3 228.9 5.45 5 229.0 7.1 7 229.1 7.6 7 229.2 6.95 6 229.3 5.43 5 229.4 3.38 3 230.7 1.43 1 230.8 2.78 2 230.9 4.57 4 231.0 5.82 5 231.1 5.55 5 231.2 3.84 3 231.3 1.84 1 242.7 1.97 1 242.8 3.77 3 242.9 6.17 6 243.0 7.57 7 243.1 6.92 6 243.2 4.83 4 243.3 2.73 2 246.6 0.99 0 246.7 2.46 2 246.8 4.61 4 246.9 6.56 6 247.0 7.28 7 247.1 6.64 6 247.2 5.33 5 247.3 3.87 3 247.4 2.46 2 252.8 2.7 2 252.9 4.0 3 253.0 5.6 5 253.1 6.95 6 253.2 7.14 7 253.3 5.67 5 253.4 3.18 3 256.4 1.6 1 256.5 2.85 2 256.6 4.61 4 256.7 6.86 6 256.8 9.69 9 256.9 12.65 12 257.0 14.55 14 257.1 14.35 14 257.2 12.27 12 257.3 9.22 9 257.4 5.93 5 257.5 2.9 2 258.5 1.03 1 258.6 2.17 2 258.7 4.31 4 258.8 7.07 7 258.9 9.68 9 259.0 11.35 11 259.1 11.35 11 259.2 9.22 9 259.3 5.58 5 259.4 2.13 2 260.5 1.74 1 260.6 2.84 2 260.7 4.02 4 260.8 4.89 4 260.9 5.31 5 261.0 5.43 5 261.1 5.31 5 261.2 4.68 4 261.3 3.35 3 270.5 1.19 1 270.6 2.65 2 270.7 4.12 4 270.8 5.19 5 270.9 6.32 6 271.0 8.35 8 271.1 10.68 10 271.2 11.22 11 271.3 8.67 8 271.4 4.36 4 271.5 0.94 0 274.4 2.52 2 274.5 3.33 3 274.6 4.21 4 274.7 6.49 6 274.8 11.3 11 274.9 18.0 17 275.0 24.17 24 275.1 27.04 27 275.2 24.81 24 275.3 17.78 17 275.4 8.9 8 275.5 2.08 2 286.6 1.0 0 286.7 2.43 2 286.8 5.05 5 286.9 8.46 8 287.0 11.74 11 287.1 13.65 13 287.2 13.01 12 287.3 9.67 9 287.4 5.11 5 287.5 1.48 1 288.4 0.76 0 288.5 1.91 1 288.6 3.97 3 288.7 6.57 6 288.8 8.85 8 288.9 10.24 10 289.0 10.89 10 289.1 11.28 11 289.2 11.28 11 289.3 10.0 9 289.4 6.96 6 289.5 3.18 3 296.6 1.53 1 296.7 2.87 2 296.8 4.87 4 296.9 6.8 6 297.0 7.97 7 297.1 8.26 8 297.2 7.64 7 297.3 5.9 5 297.4 3.34 3 298.6 1.74 1 298.7 2.99 2 298.8 4.67 4 298.9 6.38 6 299.0 7.96 7 299.1 9.41 9 299.2 10.03 10 299.3 8.61 8 299.4 5.24 5 299.5 1.77 1 300.6 1.89 1 300.7 3.27 3 300.8 4.57 4 300.9 5.17 5 301.0 4.94 4 301.1 4.1 4 301.2 2.91 2 302.6 2.0 1 302.7 3.27 3 302.8 4.81 4 302.9 6.05 6 303.0 6.26 6 303.1 5.32 5 303.2 3.88 3 303.3 2.64 2 304.4 1.03 1 304.5 2.15 2 304.6 4.06 4 304.7 6.92 6 304.8 10.53 10 304.9 14.03 14 305.0 16.37 16 305.1 17.09 17 305.2 16.14 16 305.3 13.28 13 305.4 8.71 8 305.5 4.1 4 305.6 0.8 0 314.5 1.57 1 314.6 3.13 3 314.7 5.34 5 314.8 8.37 8 314.9 11.96 11 315.0 15.09 15 315.1 16.45 16 315.2 15.08 15 315.3 11.1 11 315.4 6.04 6 315.5 1.99 1 318.6 2.17 2 318.7 3.44 3 318.8 4.75 4 318.9 5.79 5 319.0 6.37 6 319.1 6.17 6 319.2 4.89 4 319.3 2.91 2 320.6 2.22 2 320.7 3.41 3 320.8 5.31 5 320.9 7.65 7 321.0 10.1 10 321.1 12.36 12 321.2 13.67 13 321.3 12.62 12 321.4 8.7 8 321.5 3.66 3 324.5 1.27 1 324.6 3.03 3 324.7 5.91 5 324.8 8.97 8 324.9 10.78 10 325.0 10.98 10 325.1 10.32 10 325.2 9.2 9 325.3 7.13 7 325.4 4.09 4 325.5 1.28 1 326.6 2.54 2 326.7 3.64 3 326.8 4.99 4 326.9 6.46 6 327.0 7.48 7 327.1 7.72 7 327.2 7.36 7 327.3 6.37 6 327.4 4.5 4 327.5 2.13 2 332.6 1.99 1 332.7 3.09 3 332.8 5.37 5 332.9 8.46 8 333.0 10.75 10 333.1 10.69 10 333.2 8.18 8 333.3 4.62 4 333.4 1.69 1 336.6 1.94 1 336.7 3.48 3 336.8 5.43 5 336.9 7.26 7 337.0 8.2 8 337.1 7.48 7 337.2 5.07 5 337.3 2.2 2 342.4 1.26 1 342.5 2.15 2 342.6 4.16 4 342.7 7.64 7 342.8 11.56 11 342.9 14.61 14 343.0 16.87 16 343.1 18.94 18 343.2 19.86 19 343.3 17.56 17 343.4 11.79 11 343.5 5.14 5 343.6 0.77 0 360.3 1.7 1 360.4 3.52 3 360.5 7.63 7 360.6 14.99 14 360.7 26.42 26 360.8 41.91 41 360.9 59.37 59 361.0 74.74 74 361.1 84.44 84 361.2 86.83 86 361.3 80.08 79 361.4 61.99 61 361.5 35.46 35 361.6 10.82 10 361.7 0.0 0 370.5 1.64 1 370.6 2.95 2 370.7 5.25 5 370.8 8.41 8 370.9 11.5 11 371.0 13.51 13 371.1 14.19 14 371.2 13.56 13 371.3 11.2 11 371.4 7.1 7 371.5 2.78 2 378.7 1.91 1 378.8 3.34 3 378.9 5.03 5 379.0 6.36 6 379.1 6.77 6 379.2 6.12 6 379.3 4.63 4 379.4 2.73 2 388.5 2.82 2 388.6 3.54 3 388.7 5.2 5 388.8 8.33 8 388.9 11.99 11 389.0 14.38 14 389.1 14.48 14 389.2 12.62 12 389.3 9.54 9 389.4 5.92 5 389.5 2.7 2 406.5 1.87 1 406.6 2.91 2 406.7 3.81 3 406.8 4.81 4 406.9 6.45 6 407.0 8.87 8 407.1 11.11 11 407.2 11.66 11 407.3 9.78 9 407.4 6.16 6 407.5 2.62 2 424.2 0.97 0 424.3 3.13 3 424.4 7.15 7 424.5 12.48 12 424.6 19.07 19 424.7 29.12 29 424.8 45.22 45 424.9 65.84 65 425.0 85.04 84 425.1 97.35 97 425.2 100.0 99 425.3 90.33 90 425.4 66.76 66 425.5 35.23 35 425.6 8.72 8 425.7 0.0 0 //