MassBank Record: CB000425



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

ACCESSION: CB000425
RECORD_TITLE: Laevopimaric 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, Pimarine diterpenoids

CH$NAME: Laevopimaric acid CH$COMPOUND_CLASS: Terpenoids CH$FORMULA: C20H30O2 CH$EXACT_MASS: 302.46090000000004 CH$SMILES: CC(C)C1=CCC2C(=C1)CCC1[C@](C)(C(=O)O)CCC[C@]21C CH$IUPAC: InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,12-13,16-17H,5,7-11H2,1-4H3,(H,21,22)/t16?,17?,19-,20-/m1/s1 CH$LINK: CAS 79-54-9 CH$LINK: PUBCHEM CID:191771 CH$LINK: INCHIKEY RWWVEQKPFPXLGL-OTGCGEFBSA-N
AC$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$SPLASH: splash10-0udi-0739000000-d58d725afc5721aa6537 PK$NUM_PEAK: 221 PK$PEAK: m/z int. rel.int. 100.3000 21343.3848 44 104.8000 11298.4785 23 106.6000 19585.1230 40 106.7000 13642.8369 28 106.8000 21131.7402 44 106.9000 14180.0830 29 107.0000 18754.8281 39 107.1000 18005.9375 37 107.2000 22157.3945 46 107.3000 13040.4668 26 107.4000 17810.5723 36 108.6000 21196.8633 44 108.7000 21034.0605 43 108.8000 24745.9531 51 108.9000 32072.0566 67 109.0000 20106.0859 41 109.1000 24143.5879 50 109.2000 30232.3926 63 109.3000 37021.2500 77 109.4000 21945.7539 45 109.5000 22271.3594 46 117.8000 13952.1611 28 118.2000 11363.6055 23 120.5000 10500.7500 21 120.6000 14000.9990 28 120.7000 36190.9688 76 120.8000 36516.5586 76 120.9000 35002.5000 73 121.0000 32951.1914 69 121.1000 26064.6543 54 121.2000 39153.9609 82 121.3000 32365.1035 68 121.4000 23817.9785 49 121.5000 12584.6191 25 122.5000 23085.3711 48 122.6000 69663.1250 147 122.7000 83501.3203 177 122.8000 124478.6484 264 122.9000 136916.7656 291 123.0000 179831.4375 382 123.1000 116615.3125 247 123.2000 95613.8047 202 123.3000 101328.1797 215 123.4000 86301.5156 183 123.5000 71551.6172 151 123.6000 18298.9805 38 123.9000 11998.5303 24 124.2000 12633.4619 25 124.3000 12096.2119 24 132.7000 21815.5117 45 132.8000 28978.8105 60 132.9000 25120.3984 52 133.0000 24729.6797 51 133.1000 16817.4824 34 133.2000 13528.8721 27 133.3000 18445.5039 38 133.4000 16540.7148 34 134.5000 23508.6504 49 134.6000 37672.4531 79 134.7000 46203.2930 97 134.8000 42751.8945 90 134.9000 47049.8594 99 135.0000 55124.8633 116 135.1000 51885.0938 109 135.2000 57762.2656 122 135.3000 39658.6445 83 135.4000 31583.6504 66 135.5000 18152.4551 37 136.6000 13821.9150 28 136.7000 19536.2773 40 136.8000 18771.1113 39 136.9000 21945.7539 45 137.0000 17094.2441 35 137.1000 17257.0449 35 137.2000 18608.3086 38 137.3000 26260.0137 55 137.4000 16622.1172 34 137.5000 12584.6191 25 138.7000 16784.9180 34 138.8000 11168.2383 22 139.0000 13870.7559 28 139.2000 10793.7949 22 139.4000 10810.0723 22 145.2000 10907.7539 22 146.6000 15645.3008 32 146.8000 12633.4619 25 146.9000 12210.1729 25 147.0000 11445.0039 23 147.2000 13219.5479 27 147.4000 11347.3223 23 147.5000 10761.2334 21 148.6000 36109.5508 76 148.7000 57469.2109 121 148.8000 48856.9844 103 148.9000 68393.2656 144 149.0000 75784.4766 160 149.1000 94050.8750 199 149.2000 103395.7656 219 149.3000 67025.7188 141 149.4000 70053.8438 148 149.5000 33488.4414 70 149.7000 12389.2588 25 150.0000 13203.2676 27 150.2000 11428.7217 23 158.8000 11070.5566 22 159.0000 11884.5693 24 159.4000 10761.2344 21 166.7000 20561.9375 42 166.8000 16850.0430 34 166.9000 14684.7744 30 167.0000 10435.6309 21 167.1000 24290.1074 50 167.2000 11526.4033 23 172.7000 21929.4746 45 172.8000 29630.0293 62 172.9000 26015.8125 54 173.0000 19454.8789 40 173.1000 25218.0840 52 173.2000 23003.9727 48 173.3000 22483.0020 46 173.4000 13545.1514 27 193.1000 13561.4336 27 193.2000 10972.8750 22 200.7000 15059.2139 31 200.8000 18608.3086 38 200.9000 12356.6992 25 201.0000 18022.2168 37 201.2000 27383.3535 57 201.3000 18185.0215 37 201.4000 10972.8750 22 201.5000 13773.0762 28 255.0000 16833.7637 34 255.1000 21473.6230 44 255.2000 13805.6348 28 255.3000 13333.5107 27 255.4000 14033.5645 28 255.5000 15547.6201 32 256.6000 39056.2773 82 256.7000 59097.2422 125 256.8000 89964.5625 190 256.9000 114140.7188 242 257.0000 116240.8672 246 257.1000 106489.0000 226 257.2000 130404.6563 277 257.3000 117526.9844 249 257.4000 94392.7969 200 257.5000 97290.6641 206 257.6000 46300.9844 97 257.7000 30851.0391 64 257.8000 15987.1904 33 257.9000 19861.8809 41 258.0000 21587.5918 45 258.1000 27774.0762 58 258.2000 15612.7402 32 258.3000 29288.1406 61 258.4000 23850.5391 49 258.5000 16801.1992 34 284.7000 14798.7324 30 284.8000 21799.2305 45 284.9000 26846.1055 56 285.0000 22759.7676 47 285.1000 29011.3730 60 285.2000 32397.6621 68 285.3000 30525.4355 64 285.4000 28099.6816 58 285.5000 15873.2246 32 300.6000 11184.5186 22 300.7000 37411.9766 78 300.8000 47294.0781 99 300.9000 48108.0820 101 301.0000 55320.2266 117 301.1000 64258.0742 136 301.2000 60285.6992 127 301.3000 28506.6855 59 301.4000 38698.1133 81 301.5000 36711.9258 77 301.7000 11298.4805 23 301.8000 12324.1377 25 301.9000 18412.9414 38 302.0000 12210.1729 25 302.1000 10598.4316 21 302.2000 14798.7314 30 302.5000 38014.3477 80 302.6000 130095.3281 276 302.7000 284643.5313 606 302.8000 360086.1250 767 302.9000 405687.0000 864 303.0000 406826.7813 866 303.1000 368161.1875 784 303.2000 327883.8750 698 303.3000 371173.0625 790 303.4000 468756.7500 999 303.5000 251041.2031 534 303.6000 106944.8281 227 303.7000 92992.6797 197 303.8000 72854.0469 154 303.9000 75817.0391 160 304.0000 68490.9375 145 304.1000 64941.8438 137 304.2000 73342.4531 155 304.3000 66016.3438 139 304.4000 60953.1914 129 304.5000 48189.4883 101 304.6000 17875.6934 37 304.7000 10712.3916 21 304.9000 11461.2832 23 305.3000 11786.8877 24 305.5000 14212.6416 29 343.7000 15824.3877 32 343.8000 23476.0918 49 343.9000 17550.0938 36 344.0000 20513.0938 42 344.1000 15075.4961 31 344.2000 24176.1426 50 344.3000 17224.4863 35 344.4000 26813.5430 56 344.5000 16850.0391 34 352.3000 11558.9629 23 352.5000 11135.6768 22 376.3000 10500.7500 21 391.4000 12438.0996 25 //