MassBank Record: CB000332



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

ACCESSION: CB000332
RECORD_TITLE: Lambertianic 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, Organic chemicals, Polycyclic compounds, Naphthalenes

CH$NAME: Lambertianic acid CH$COMPOUND_CLASS: Polycyclic aromatic natural products CH$FORMULA: C20H28O3 CH$EXACT_MASS: 316.44436 CH$SMILES: C=C1CCC2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CCc1ccoc1 CH$IUPAC: InChI=1S/C20H28O3/c1-14-5-8-17-19(2,10-4-11-20(17,3)18(21)22)16(14)7-6-15-9-12-23-13-15/h9,12-13,16-17H,1,4-8,10-11H2,2-3H3,(H,21,22)/t16-,17?,19+,20-/m0/s1 CH$LINK: CAS 1231-75-0 4966-13-6 CH$LINK: PUBCHEM CID:5144356 164211 4573075 CH$LINK: INCHIKEY ZQHJXKYYELWEOK-NGWLPYQTSA-N
AC$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$SPLASH: splash10-014i-0869005001-9396567fc09992f53cf9 PK$NUM_PEAK: 455 PK$PEAK: m/z int. rel.int. 100.3000 126193.2109 141 106.9000 31502.2461 34 107.1000 31870.6914 35 108.0000 19711.9336 21 108.7000 30949.5742 34 108.9000 24870.1973 27 109.1000 30949.5742 34 117.0000 24317.5273 26 117.1000 22106.8418 24 117.3000 24870.1973 27 117.4000 33160.2617 36 118.9000 31133.7988 34 120.5000 42555.6719 47 120.6000 38318.5234 42 120.7000 51214.1719 56 120.8000 54161.7578 60 120.9000 42187.2266 46 121.0000 104086.3672 116 121.1000 33160.2656 36 121.2000 52687.9609 58 121.3000 31502.2520 34 123.1000 23949.0762 26 123.2000 32423.3652 35 123.4000 26159.7637 28 129.3000 25422.8711 27 130.5000 25607.0918 27 130.6000 26896.6602 29 130.7000 26159.7637 28 134.5000 28738.8906 31 134.6000 56372.4492 62 134.7000 27265.1016 29 134.8000 64662.5078 72 134.9000 218857.7344 246 135.0000 50477.2891 56 135.2000 25238.6445 27 135.4000 36476.2891 40 136.4000 40713.4375 45 138.2000 20264.6055 21 142.6000 25054.4238 27 144.5000 33344.4844 36 144.6000 53793.3203 59 144.7000 58214.6914 64 144.8000 44950.5781 49 145.0000 57662.0234 64 145.1000 64294.0547 71 145.2000 38134.3047 42 145.3000 66688.9688 74 145.6000 20080.3809 21 146.6000 25422.8711 27 146.7000 25607.0918 27 146.8000 25238.6445 27 146.9000 32054.9180 35 147.1000 32791.8125 36 147.2000 30949.5742 34 147.3000 26528.2090 29 148.3000 23396.4043 25 148.4000 245201.7031 276 148.5000 363841.8438 410 148.6000 883905.1875 999 148.7000 864009.0625 976 148.8000 481560.6875 543 148.9000 417266.6563 471 149.0000 596147.7500 673 149.1000 427030.4375 482 149.2000 435689.0000 491 149.3000 310601.1563 350 149.4000 294389.4063 332 149.5000 42002.9844 46 149.6000 65767.8516 73 149.7000 30212.6855 33 149.8000 25054.4238 27 149.9000 82347.9844 92 150.0000 47529.7148 52 150.1000 54714.4297 60 150.2000 55819.7695 62 150.3000 32054.9219 35 150.6000 24317.5273 26 150.8000 60241.1484 67 151.0000 30581.1270 33 151.1000 24133.3027 26 151.2000 31133.7988 34 151.3000 24317.5254 26 155.0000 21738.3945 23 157.1000 23949.0762 26 158.8000 33160.2578 36 158.9000 26159.7637 28 159.2000 39423.8672 43 159.5000 19711.9336 21 160.4000 19711.9336 21 161.1000 19527.7109 21 162.6000 60241.1484 67 162.7000 66688.9688 74 162.8000 24133.3027 26 162.9000 45319.0273 50 163.0000 58951.5859 65 163.1000 46424.3672 51 163.2000 46240.1445 51 163.3000 26343.9883 28 163.4000 39239.6484 43 163.5000 20080.3809 21 163.9000 26528.2090 29 168.6000 19896.1602 21 170.8000 25607.0918 27 170.9000 24501.7520 26 173.4000 46608.5977 51 176.7000 42003.0000 46 176.9000 35370.9531 39 177.0000 48450.8320 53 177.1000 44950.5781 49 177.2000 43845.2383 48 177.3000 22843.7383 24 177.7000 19896.1602 21 178.0000 33712.9336 37 178.4000 20080.3809 21 179.1000 19896.1602 21 179.3000 27080.8789 29 182.4000 19711.9336 21 189.6000 41634.5547 46 189.7000 33344.4883 36 189.8000 34265.6055 37 189.9000 26528.2070 29 190.2000 19527.7109 21 192.5000 41081.8828 45 192.7000 20264.6055 21 195.1000 20080.3809 21 196.4000 25607.0918 27 196.7000 26159.7637 28 196.8000 26896.6602 29 197.1000 26159.7637 28 197.5000 31133.7891 34 198.0000 106481.2891 119 198.1000 84558.6719 94 198.5000 34634.0508 38 198.8000 21185.7207 22 199.3000 37581.6328 41 199.4000 25975.5371 28 204.5000 72399.9063 80 204.6000 59135.8086 65 204.7000 24685.9746 26 204.8000 80505.7500 90 204.9000 38502.7500 42 205.0000 44950.5781 49 205.1000 53056.4180 59 205.2000 39792.3203 44 205.3000 31870.6914 35 205.7000 20264.6055 21 209.3000 25054.4238 27 210.7000 19527.7109 21 211.2000 26896.6602 29 211.4000 25975.5410 28 220.7000 42187.2266 46 220.8000 37765.8516 41 221.0000 28923.1172 31 221.2000 36476.2891 40 221.3000 67057.4141 74 221.4000 27817.7676 30 222.6000 28554.6699 31 222.7000 34265.6055 37 222.8000 36107.8438 39 222.9000 64109.8359 71 223.0000 32607.5898 35 223.1000 34634.0586 38 223.2000 21185.7246 22 223.3000 20817.2773 22 223.4000 29107.3379 31 223.5000 32054.9180 35 224.9000 29107.3379 31 225.0000 22659.5117 24 229.2000 19896.1602 21 242.6000 41450.3281 45 242.9000 34081.3789 37 243.0000 34449.8242 37 243.2000 48450.8320 53 243.3000 19896.1602 21 246.8000 19527.7109 21 246.9000 19711.9336 21 247.5000 29107.3379 31 252.4000 48082.3828 53 252.5000 173354.4844 195 252.6000 163222.1875 183 252.7000 158248.1250 178 252.8000 200251.1406 225 252.9000 163222.1875 183 253.0000 191961.0781 216 253.1000 178696.9844 201 253.2000 165617.0938 186 253.3000 102244.1328 114 253.4000 94506.7500 105 253.5000 138167.7500 155 253.6000 110534.2109 124 253.7000 34081.3789 37 253.8000 55451.3242 61 253.9000 47713.9336 52 254.0000 20633.0527 22 254.1000 54161.7578 60 254.2000 40713.4375 45 254.3000 26343.9883 28 254.4000 26896.6602 29 254.5000 46055.9219 51 254.6000 39976.5391 44 255.0000 26712.4336 29 255.2000 25975.5410 28 255.3000 26712.4336 29 257.3000 25607.0918 27 270.6000 137430.8594 154 270.7000 101875.6875 114 270.8000 123614.0938 138 270.9000 177407.4063 199 271.0000 158985.0469 178 271.1000 129877.6953 145 271.2000 144431.3750 162 271.3000 61346.4961 68 271.4000 96348.9922 108 271.5000 103533.7109 116 271.6000 26528.2090 29 271.7000 41266.1055 45 271.8000 33897.1523 37 271.9000 62083.3867 69 272.1000 20264.6055 21 272.3000 20448.8301 22 272.4000 33897.1523 37 272.5000 33897.1523 37 272.7000 25054.4238 27 272.8000 32423.3652 35 276.4000 25975.5410 28 280.6000 38502.7500 42 280.8000 30949.5742 34 281.0000 23396.4082 25 283.3000 25607.0918 27 288.4000 20448.8301 22 292.5000 19711.9336 21 298.4000 37213.1836 41 298.5000 129509.2578 145 298.6000 185697.4531 209 298.7000 191408.4063 215 298.8000 245201.7344 276 298.9000 227332.0469 256 299.0000 135772.8438 152 299.1000 156590.1094 176 299.2000 247043.9688 278 299.3000 178512.7500 200 299.4000 102244.1328 114 299.5000 103533.7109 116 299.6000 68346.9766 76 299.7000 46792.8164 51 299.8000 34265.6016 37 299.9000 33897.1523 37 300.0000 54898.6602 61 300.1000 54530.2109 60 300.2000 54714.4336 60 300.3000 47898.1523 53 300.4000 26896.6602 29 300.5000 68531.2031 76 300.6000 39423.8672 43 300.7000 102612.5938 115 300.8000 82532.2109 92 300.9000 82900.6563 92 301.0000 60978.0430 67 301.1000 40160.7617 44 301.2000 68531.2031 76 301.3000 46977.0430 52 301.4000 89901.1563 100 301.5000 41266.1055 45 301.8000 20448.8301 22 302.0000 26712.4336 29 302.2000 27449.3301 30 302.4000 26896.6602 29 314.8000 32054.9180 35 315.0000 38318.5313 42 315.1000 45871.6992 50 315.2000 37397.4063 41 315.3000 60056.9297 66 316.4000 124535.2266 139 316.5000 269519.2500 303 316.6000 541986.0625 612 316.7000 786266.7500 888 316.8000 759185.7500 857 316.9000 813163.2500 918 317.0000 869167.2500 982 317.1000 781108.3750 882 317.2000 681811.8750 770 317.3000 689549.2500 779 317.4000 667442.4375 754 317.5000 480823.8125 542 317.6000 264545.2188 298 317.7000 264729.4375 298 317.8000 181091.8750 203 317.9000 251649.5625 283 318.0000 159537.7031 179 318.1000 125087.8984 140 318.2000 159721.9375 179 318.3000 159169.2500 179 318.4000 165985.5469 186 318.5000 110349.9922 123 318.6000 33528.7070 36 318.8000 47161.2617 52 318.9000 19896.1602 21 319.0000 26896.6602 29 319.2000 41450.3281 45 329.0000 20080.3809 21 330.4000 20633.0527 22 330.7000 24317.5273 26 357.4000 20080.3809 21 357.5000 20633.0527 22 357.6000 20264.6055 21 357.7000 34265.6016 37 357.9000 27633.5527 30 358.0000 48450.8320 53 358.1000 34265.6016 37 358.2000 19711.9336 21 358.4000 27449.3301 30 358.5000 27633.5527 30 359.4000 20633.0527 22 372.8000 20633.0527 22 448.8000 56556.6797 62 455.8000 20264.6055 21 456.3000 33897.1523 37 456.8000 19527.7109 21 568.8000 20817.2773 22 568.9000 27817.7773 30 569.0000 28002.0000 30 569.1000 35002.4961 38 569.2000 20633.0527 22 569.4000 49003.5039 54 569.8000 20633.0527 22 569.9000 20264.6055 21 570.0000 27633.5527 30 570.1000 20817.2773 22 570.3000 21001.5000 22 571.0000 20448.8301 22 586.8000 34634.0469 38 586.9000 48635.0508 54 587.0000 20264.6055 21 587.1000 55267.1055 61 587.2000 41634.5547 46 587.4000 41634.5547 46 587.9000 34634.0469 38 588.8000 118455.8125 133 589.1000 20817.2773 22 596.8000 55819.7773 62 596.9000 62636.0547 69 597.0000 28002.0000 30 614.5000 27633.5527 30 614.6000 35002.4961 38 614.7000 97822.7813 109 614.8000 111455.3359 125 614.9000 132456.8281 148 615.0000 145905.1563 164 615.1000 174828.2813 196 615.2000 111823.7734 125 615.3000 146089.3750 164 615.4000 126009.0078 141 615.5000 84006.0000 94 615.6000 41634.5547 46 615.7000 63004.5039 70 615.8000 83637.5547 93 615.9000 27449.3301 30 616.0000 84006.0000 94 616.1000 48819.2734 54 616.2000 55635.5547 61 616.3000 56004.0000 62 616.4000 62636.0547 69 616.5000 27449.3301 30 616.6000 21001.5000 22 616.9000 27633.5527 30 617.0000 20633.0527 22 617.1000 28002.0000 30 617.2000 34818.2734 38 630.8000 27633.5527 30 631.4000 21001.5000 22 631.7000 20633.0527 22 632.4000 83637.5547 93 632.5000 83269.1094 93 632.6000 145720.9531 163 632.7000 221252.6563 249 632.8000 262887.1875 296 632.9000 342103.3750 386 633.0000 293099.9063 330 633.1000 292547.2188 329 633.2000 312627.6250 352 633.3000 356472.8438 402 633.4000 270808.8125 305 633.5000 306732.4375 346 633.6000 153274.1250 172 633.7000 118087.3750 132 633.8000 145720.9531 163 633.9000 167275.1094 188 634.0000 83084.8828 92 634.1000 118455.8125 133 634.2000 152905.6563 171 634.3000 173722.9375 195 634.4000 118640.0391 133 634.5000 55635.5547 61 634.6000 20264.6055 21 634.7000 41450.3281 45 634.8000 62451.8359 69 634.9000 34634.0469 38 635.0000 20633.0527 22 635.2000 19896.1602 21 635.3000 27633.5527 30 635.4000 20264.6055 21 635.5000 28002.0000 30 636.2000 21001.5000 22 636.3000 34818.2734 38 636.4000 34818.2734 38 675.5000 20817.2773 22 930.5000 21001.5000 22 930.6000 35002.4961 38 930.7000 34449.8242 37 930.8000 56004.0000 62 930.9000 28002.0000 30 931.0000 34449.8242 37 931.1000 27817.7773 30 931.2000 35002.4961 38 931.3000 28002.0000 30 931.4000 35002.4961 38 931.5000 42003.0000 46 932.0000 34449.8242 37 932.2000 20817.2773 22 932.3000 20633.0527 22 932.9000 20448.8301 22 947.7000 21001.5000 22 948.4000 20817.2773 22 948.5000 41818.7773 46 948.6000 62636.0547 69 948.7000 42003.0000 46 948.8000 84006.0000 94 948.9000 48635.0508 54 949.0000 84006.0000 94 949.1000 83821.7734 93 949.2000 84006.0000 94 949.3000 76821.2734 85 949.4000 76637.0625 85 949.5000 41634.5547 46 949.6000 63004.5039 70 949.7000 28002.0000 30 949.8000 42003.0000 46 949.9000 34818.2734 38 950.1000 77005.5000 86 950.2000 56004.0000 62 950.3000 34818.2734 38 950.4000 42003.0000 46 950.5000 62636.0547 69 950.8000 27817.7773 30 950.9000 28002.0000 30 951.1000 27817.7773 30 951.3000 21001.5000 22 951.4000 21001.5000 22 952.1000 20633.0527 22 1265.2000 21001.5000 22 1265.3000 21001.5000 22 1265.5000 28002.0000 30 1265.9000 21001.5000 22 1266.2000 21001.5000 22 1266.4000 34818.2734 38 //