MassBank Record: CB000413



 16-Oxo-19-beyeranoic acid; LC-ESI-QQQ; MS; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CB000413
RECORD_TITLE: 16-Oxo-19-beyeranoic acid; LC-ESI-QQQ; MS; [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, Beyerane diterpenoids

CH$NAME: 16-Oxo-19-beyeranoic acid CH$COMPOUND_CLASS: Terpenoids CH$FORMULA: C20H30O3 CH$EXACT_MASS: 318.4603 CH$SMILES: C[C@@]12CCC3[C@]4(C)CCC[C@@](C)(C(=O)O)C4CC[C@]3(CC1=O)C2 CH$IUPAC: InChI=1S/C20H30O3/c1-17-9-5-14-18(2)7-4-8-19(3,16(22)23)13(18)6-10-20(14,12-17)11-15(17)21/h13-14H,4-12H2,1-3H3,(H,22,23)/t13?,14?,17-,18+,19+,20-/m0/s1 CH$LINK: INCHIKEY KFVUFODCZDRVSS-XCDUIVLNSA-N
AC$INSTRUMENT: ABSciex API3200 LC/MS system AC$INSTRUMENT_TYPE: LC-ESI-QQQ AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-000i-0017009000-5191cd85cbf6db03743d PK$NUM_PEAK: 170 PK$PEAK: m/z int. rel.int. 100.7000 87033.2500 22 100.8000 105669.6953 27 100.9000 106899.5234 27 101.1000 199798.0625 52 101.2000 293642.5938 77 101.3000 119670.7031 30 141.9000 94506.7422 24 254.6000 117116.4922 30 254.7000 144172.4844 37 254.8000 116927.2656 30 254.9000 136793.5625 35 255.0000 176053.1094 45 255.1000 189108.1250 49 255.2000 138496.3906 35 255.3000 112481.0078 28 255.4000 158551.8750 41 255.5000 105291.3047 27 272.5000 155430.0313 40 272.6000 368377.6563 97 272.7000 687089.6250 182 272.8000 619828.1250 164 272.9000 690589.9375 183 273.0000 662209.3750 175 273.1000 698158.0625 185 273.2000 657384.8750 174 273.3000 521821.0625 138 273.4000 515766.5313 136 273.5000 386068.1563 101 273.6000 263748.5625 69 273.7000 125441.3906 32 273.8000 163944.1250 42 274.0000 111629.5938 28 274.1000 139253.1719 36 274.2000 97628.6016 25 274.3000 156943.6563 40 274.4000 282574.2813 74 274.5000 118440.8984 30 283.2000 91668.7109 23 300.5000 83249.1875 21 300.6000 177377.5469 46 300.7000 278317.1563 73 300.8000 281060.5938 73 300.9000 743282.7500 197 301.0000 422016.5625 111 301.1000 305751.5625 80 301.2000 282006.6250 74 301.3000 237070.9688 62 301.4000 208690.5625 54 301.5000 202257.7188 52 301.6000 139631.5938 36 318.4000 131306.6875 34 318.5000 950270.5000 252 318.6000 1911704.1250 508 318.7000 2373737.2500 631 318.8000 2871529.2500 764 318.9000 2932641.7500 780 319.0000 2872475.5000 764 319.1000 3031595.2500 807 319.2000 2540046.0000 676 319.3000 2496151.5000 664 319.4000 2195319.0000 584 319.5000 3713859.7500 989 319.6000 1316661.6250 350 319.7000 727957.5000 193 319.8000 696833.5625 184 319.9000 681886.5625 180 320.0000 710077.7500 188 320.1000 665331.3125 176 320.2000 648019.2500 171 320.3000 552755.6250 146 320.4000 522767.0625 138 320.5000 500251.9375 132 320.6000 175674.6719 45 320.7000 153443.3906 39 320.8000 148997.1563 38 320.9000 89871.2813 22 321.0000 317955.1563 83 321.1000 177566.7188 46 335.6000 127806.4375 33 335.7000 257315.6719 67 335.8000 289007.1250 76 335.9000 235178.9219 61 336.0000 276614.3125 72 336.1000 273114.0938 71 336.2000 273019.5000 71 336.3000 212663.8125 55 336.4000 240855.0156 63 336.5000 230732.7344 60 336.6000 120143.7188 31 336.8000 90722.7031 23 336.9000 84100.6016 21 337.2000 100655.8359 25 359.6000 153159.6094 39 359.7000 232151.7188 60 359.8000 296480.6563 78 359.9000 315590.1250 83 360.0000 365161.2188 96 360.1000 274911.5313 72 360.2000 329401.9375 86 360.3000 304710.9688 80 360.4000 285033.8750 75 360.5000 281912.0000 74 360.6000 103115.4766 26 360.7000 110115.9922 28 360.8000 119859.9141 30 360.9000 123927.7734 32 361.0000 106994.1328 27 361.1000 105669.7266 27 361.2000 110494.3828 28 361.3000 82681.5703 21 361.4000 110115.9922 28 361.5000 86181.8281 21 636.4000 87317.0469 22 636.5000 395339.0625 104 636.6000 1364908.1250 362 636.7000 2421416.0000 644 636.8000 3219094.7500 857 636.9000 3586243.0000 955 637.0000 3663248.2500 975 637.1000 3750376.0000 999 637.2000 3596554.2500 957 637.3000 3389661.0000 902 637.4000 3117587.7500 830 637.5000 2722059.7500 724 637.6000 1340406.3750 356 637.7000 1374652.2500 365 637.8000 1668862.3750 443 637.9000 1927691.7500 512 638.0000 2011887.1250 535 638.1000 1935070.6250 514 638.2000 1836874.5000 488 638.3000 1777937.7500 473 638.4000 1798939.1250 478 638.5000 1347217.7500 358 638.6000 563162.0000 149 638.7000 479155.8750 126 638.8000 514347.5625 136 638.9000 556161.4375 147 639.0000 605543.2500 160 639.1000 549350.0625 145 639.2000 580852.2500 153 639.3000 860683.2500 228 639.4000 535159.8750 141 639.5000 391649.6563 103 639.6000 181823.7969 47 639.7000 119008.4922 30 639.8000 101318.0547 26 639.9000 146821.2813 38 640.0000 111818.8125 28 640.1000 119008.4922 30 640.3000 118630.0859 30 640.4000 98006.9766 25 653.7000 111440.3984 28 653.8000 181634.5938 47 653.9000 247382.5313 64 654.0000 269140.8438 70 654.1000 258640.0938 67 654.2000 349835.8125 92 654.3000 261383.5313 68 654.4000 226948.6406 59 654.5000 181634.5781 47 654.6000 122508.7500 31 654.8000 104818.2891 26 654.9000 111440.3984 28 655.0000 94317.5469 24 655.1000 167633.5781 43 655.2000 98006.9766 25 655.3000 118819.2969 30 655.4000 104629.0938 26 655.5000 101318.0469 26 //