MassBank Record: CB000447



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

ACCESSION: CB000447
RECORD_TITLE: Centaurepensin; 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: Sesquiterpenoids

CH$NAME: Centaurepensin CH$COMPOUND_CLASS: Terpenoids CH$FORMULA: C19H24Cl2O7 CH$EXACT_MASS: 435.30493000000007 CH$SMILES: C=C1C[C@H](OC(=O)C(C)(O)CCl)C2C(=C)C(=O)O[C@@H]2C2C1C[C@H](O)[C@]2(O)CCl CH$IUPAC: InChI=1S/C19H24Cl2O7/c1-8-4-11(27-17(24)18(3,25)6-20)13-9(2)16(23)28-15(13)14-10(8)5-12(22)19(14,26)7-21/h10-15,22,25-26H,1-2,4-7H2,3H3/t10?,11-,12-,13?,14?,15-,18?,19+/m0/s1 CH$LINK: CAS 60134-08-9 CH$LINK: PUBCHEM CID:90628 CH$LINK: INCHIKEY NUVAJKJDTZTFLK-VIAULTQHSA-N
AC$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$SPLASH: splash10-00di-0140700090-33619e5029a029405253 PK$NUM_PEAK: 489 PK$PEAK: m/z int. rel.int. 101.4000 39055.4023 132 101.5000 27044.0352 91 101.6000 11311.3350 37 114.1000 12011.3809 40 118.5000 27707.2324 93 118.6000 9100.6475 30 118.7000 9100.6396 30 118.9000 6668.8882 21 131.7000 8437.4443 27 136.8000 11274.4902 37 137.0000 9616.4756 31 141.5000 18827.6328 63 141.6000 70299.7188 240 141.7000 121661.3594 416 141.8000 122840.3828 420 141.9000 133525.3438 456 142.0000 125272.1016 428 142.1000 99075.4453 338 142.2000 101138.7734 345 142.3000 95612.1016 326 142.4000 67057.4141 228 142.5000 46203.2773 157 142.6000 8437.4492 27 149.2000 61935.9688 211 154.8000 9321.7188 30 155.0000 15732.7041 52 155.3000 7479.4800 24 156.7000 8290.0654 27 166.7000 7000.5015 22 167.7000 7258.4141 23 169.5000 7884.7734 26 177.1000 8290.0654 27 182.4000 6521.5195 21 182.6000 10979.7285 36 182.7000 7553.1699 24 183.0000 7221.5674 23 183.2000 7221.5688 23 197.4000 7884.7705 26 200.3000 11311.3350 37 200.4000 40123.9141 136 200.5000 83637.5625 285 200.6000 115692.4609 395 200.7000 122435.0703 418 200.8000 127703.8594 436 200.9000 128772.3438 440 201.0000 154342.6250 528 201.1000 142368.0625 487 201.2000 103607.4063 354 201.3000 110165.7656 376 201.4000 77300.2422 263 201.5000 37544.7852 127 201.6000 14553.6709 48 201.7000 21517.3242 72 201.8000 16359.0645 55 201.9000 14222.0674 47 202.0000 6595.2065 21 202.1000 11016.5742 36 202.2000 8142.6865 26 202.3000 13116.7266 43 202.4000 38207.9961 129 202.5000 39571.2539 134 202.6000 44287.3789 150 202.7000 39129.1094 133 202.8000 48635.0508 165 202.9000 52798.5039 180 203.0000 47713.9375 162 203.1000 40823.9570 138 203.2000 36255.2266 123 203.3000 38944.8867 132 203.4000 36070.9922 122 203.5000 7147.8779 23 203.6000 7516.3242 24 203.8000 7553.1729 24 204.3000 9432.2529 31 206.5000 9063.8047 30 206.8000 8216.3799 27 207.4000 7847.9277 25 208.7000 10242.8340 34 214.4000 9321.7188 30 217.0000 11679.7822 39 217.2000 6632.0576 21 220.4000 7590.0151 25 220.6000 7516.3354 24 220.9000 6632.0532 21 221.5000 10537.5996 35 221.6000 14443.1348 48 221.9000 8916.4248 29 222.0000 8584.8223 28 222.6000 8179.5317 27 223.6000 8253.2207 27 225.0000 7221.5688 23 232.6000 18201.2988 61 232.7000 11200.8008 37 232.8000 21738.3945 73 232.9000 13964.1563 46 233.0000 13337.7959 44 233.1000 15548.4766 52 233.2000 10427.0596 34 233.3000 18753.9746 63 233.4000 15437.9453 51 233.5000 7184.7231 23 235.3000 8179.5308 27 235.4000 7184.7236 23 235.5000 8142.6836 26 239.4000 10648.1270 35 250.8000 10205.9902 33 250.9000 10242.8340 34 251.0000 7184.7231 23 262.9000 9579.6299 31 263.1000 9579.6309 31 263.2000 33676.0898 114 278.3000 13964.1553 46 278.4000 19122.4180 64 278.5000 56335.6016 192 278.6000 79289.8828 270 278.7000 67094.2578 229 278.8000 86069.2969 294 278.9000 66541.5859 227 279.0000 79142.4922 270 279.1000 57993.6172 197 279.2000 71884.0547 245 279.3000 52061.6211 177 279.4000 36181.5352 123 279.5000 10427.0596 34 279.6000 7921.6216 26 279.7000 19564.5566 66 279.8000 11532.4023 38 279.9000 14074.6924 47 280.0000 11200.7998 37 280.1000 7442.6348 24 280.2000 27117.7266 91 280.3000 30986.4297 105 280.4000 14995.8086 50 280.5000 15659.0166 52 280.6000 25201.7969 85 280.7000 24464.9063 82 280.8000 35813.0820 121 280.9000 22180.5273 75 281.0000 25496.5586 86 281.1000 13853.6201 46 281.2000 16174.8369 54 281.3000 12711.4346 42 281.6000 7663.7061 25 281.8000 7921.6187 26 294.5000 7774.2373 25 296.3000 10205.9893 33 296.4000 26528.2129 89 296.5000 47824.4648 162 296.6000 51214.1797 174 296.7000 54309.1406 185 296.8000 63594.0234 217 296.9000 68641.7422 234 297.0000 54051.2266 184 297.1000 51803.6953 176 297.2000 52835.3555 180 297.3000 47492.8633 161 297.4000 35334.0977 120 297.5000 20043.5371 67 297.6000 12342.9893 41 297.7000 11716.6270 39 297.8000 8953.2695 29 297.9000 14185.2227 47 298.0000 31686.4766 107 298.1000 12821.9668 42 298.2000 9248.0293 30 298.3000 13558.8604 45 298.4000 15511.6348 52 298.5000 19048.7246 64 298.6000 25570.2461 86 298.7000 20043.5371 67 298.8000 16985.4238 57 298.9000 16506.4414 55 299.0000 22475.2891 76 299.1000 22512.1367 76 299.2000 14811.5820 49 299.3000 11937.6943 39 299.4000 9984.9238 33 299.5000 6595.2075 21 314.5000 18090.7637 61 314.6000 22180.5313 75 314.7000 22180.5332 75 314.8000 31281.1816 106 314.9000 21406.7930 72 315.0000 22880.5840 77 315.1000 23875.3887 80 315.2000 24575.4375 83 315.3000 21148.8789 71 315.4000 11458.7100 38 315.6000 6963.6553 22 315.9000 13558.8633 45 316.0000 7958.4639 26 316.5000 9690.1641 32 316.6000 10353.3682 34 316.7000 9358.5625 31 316.8000 8253.2207 27 316.9000 8953.2695 29 317.0000 6853.1211 22 317.1000 10795.5068 36 317.2000 7184.7227 23 317.3000 8253.2207 27 338.0000 6558.3638 21 390.9000 7037.3433 23 391.5000 6558.3608 21 391.9000 10242.8379 34 433.1000 8253.2207 27 434.2000 53682.7852 183 434.3000 63262.4102 215 434.4000 95538.3984 326 434.5000 132935.8281 454 434.6000 143178.6406 489 434.7000 168527.8594 576 434.8000 171364.8750 586 434.9000 182639.3750 625 435.0000 154342.5938 528 435.1000 162006.2969 554 435.2000 137136.0938 469 435.3000 122877.1797 420 435.4000 63299.2617 216 435.5000 49003.4922 166 435.6000 46240.1484 157 435.7000 37655.3242 128 435.8000 46903.3516 159 435.9000 47750.7773 162 436.0000 32275.9785 109 436.1000 50772.0469 173 436.2000 37102.6523 126 436.3000 68862.8125 235 436.4000 89201.1016 304 436.5000 118897.9453 406 436.6000 139273.1250 476 436.7000 117682.0859 402 436.8000 91853.9063 313 436.9000 125014.2109 427 437.0000 128772.3438 440 437.1000 111823.7578 382 437.2000 137873.0000 471 437.3000 64625.6836 220 437.4000 29549.4805 100 437.5000 32202.3066 109 437.6000 26343.9902 89 437.7000 35813.0781 121 437.8000 32718.1270 111 437.9000 41781.9375 142 438.0000 47713.9375 162 438.1000 28149.3789 95 438.2000 22254.2207 75 438.3000 13743.0869 46 438.4000 19454.0195 65 438.5000 16616.9727 55 438.6000 19085.5723 64 438.7000 19306.6406 65 438.8000 27007.1895 91 438.9000 15585.3252 52 439.0000 28738.8984 97 439.1000 19785.6191 66 439.2000 21517.3242 72 439.3000 12748.2793 42 451.3000 29844.2363 101 451.4000 57993.6055 197 451.5000 100512.4297 343 451.6000 213073.0781 729 451.7000 182086.6719 623 451.8000 133820.0781 457 451.9000 133341.1094 456 452.0000 125898.4531 430 452.1000 153679.3594 525 452.2000 134041.1406 458 452.3000 81390.0234 278 452.4000 28923.1191 98 452.5000 35849.9258 121 452.6000 34007.6875 115 452.7000 29475.7891 100 452.8000 22770.0488 77 452.9000 36218.3750 123 453.0000 29696.8535 100 453.1000 24649.1289 83 453.2000 32791.8242 111 453.3000 58693.6680 200 453.4000 226926.7813 776 453.5000 119671.7266 409 453.6000 82274.2891 281 453.7000 54824.9648 186 453.8000 63188.7109 215 453.9000 93290.8672 318 454.0000 71147.1719 242 454.1000 75310.6250 257 454.2000 56298.7578 192 454.3000 44324.2148 150 454.4000 28702.0469 97 454.5000 11458.7100 38 454.6000 24317.5313 82 454.7000 22327.9063 75 454.8000 19454.0234 65 454.9000 19159.2617 64 455.0000 22327.9121 75 455.1000 21369.9473 72 455.2000 11053.4219 36 455.3000 13669.3936 45 455.4000 13043.0371 43 455.5000 13300.9482 44 455.6000 24170.1445 81 455.7000 12674.5879 42 455.8000 19675.0859 66 455.9000 11864.0088 39 456.0000 10500.7461 34 456.1000 12711.4346 42 456.2000 12306.1436 41 456.3000 10869.1934 36 456.5000 8658.5127 28 456.9000 9358.5615 31 457.0000 10390.2168 34 457.1000 8953.2695 29 475.3000 26528.2129 89 475.4000 29181.0332 99 475.5000 20669.8965 69 475.6000 61862.3047 211 475.7000 69931.3125 238 475.8000 55856.6211 190 475.9000 57035.6563 194 476.0000 37028.9609 125 476.1000 33123.4180 112 476.2000 33565.5547 114 476.3000 25570.2461 86 476.5000 14553.6709 48 476.6000 8879.5830 29 476.7000 10021.7666 33 476.8000 7626.8608 25 476.9000 10758.6611 35 477.0000 8990.1143 29 477.1000 9690.1641 32 477.2000 18790.8164 63 477.3000 25459.7129 86 477.4000 20411.9844 68 477.5000 27080.8809 91 477.6000 22659.5098 76 477.7000 27817.7773 94 477.8000 29033.6563 98 477.9000 33565.5547 114 478.0000 28259.9102 95 478.1000 32018.0723 108 478.2000 20964.6543 70 478.3000 29844.2363 101 478.4000 21554.1719 72 478.6000 10390.2148 34 478.7000 9653.3193 32 478.8000 6926.8101 22 479.2000 11127.1094 37 479.3000 12121.9170 40 479.6000 10058.6104 33 479.8000 11127.1104 37 479.9000 10390.2129 34 480.0000 13264.1064 44 480.1000 9432.2529 31 480.2000 7295.2573 24 868.1000 18753.9727 63 868.2000 59799.0078 204 868.3000 127335.4063 435 868.4000 143620.7969 491 868.5000 164069.6094 561 868.6000 145205.1094 496 868.7000 184776.3438 632 868.8000 196014.0156 670 868.9000 201209.0938 688 869.0000 154637.3594 529 869.1000 134151.6875 458 869.2000 123503.5625 422 869.3000 98596.5078 337 869.4000 71478.7891 244 869.5000 86364.0703 295 869.6000 96791.1172 330 869.7000 90306.4609 308 869.8000 75384.3203 257 869.9000 75826.4609 258 870.0000 84153.3750 287 870.1000 96385.8359 329 870.2000 149073.7969 510 870.3000 173059.7500 592 870.4000 221547.3750 758 870.5000 260860.7188 893 870.6000 284441.3750 974 870.7000 258576.4063 885 870.8000 291699.7813 999 870.9000 279504.1563 957 871.0000 249807.3125 855 871.1000 230537.5313 789 871.2000 170075.3125 582 871.3000 112671.2031 385 871.4000 97638.5469 333 871.5000 104786.4453 358 871.6000 92701.3516 316 871.7000 120150.6797 410 871.8000 124093.0547 424 871.9000 118087.3594 403 872.0000 119082.1797 407 872.1000 218120.8594 746 872.2000 148336.9219 507 872.3000 111492.1719 381 872.4000 110460.5234 377 872.5000 127888.1094 437 872.6000 154416.2813 528 872.7000 154932.1406 530 872.8000 149405.3906 511 872.9000 152500.3750 521 873.0000 150031.7500 513 873.1000 133599.0156 457 873.2000 105560.1641 360 873.3000 55046.0391 187 873.4000 55377.6367 188 873.5000 56298.7578 192 873.6000 56667.2109 193 873.7000 65178.3281 222 873.8000 64404.5977 219 873.9000 52798.5039 180 874.0000 51803.7031 176 874.1000 59025.2656 201 874.2000 57993.6211 197 874.3000 37213.1836 126 874.4000 35149.8789 119 874.5000 49777.2344 169 874.6000 33749.7852 114 874.7000 44913.7305 152 874.8000 45097.9688 153 874.9000 39313.3320 133 875.0000 48119.2305 163 875.1000 27449.3281 93 875.2000 23691.1660 80 875.3000 15290.5654 51 875.4000 19564.5566 66 875.5000 8990.1143 29 875.6000 14148.3770 47 875.7000 13853.6201 46 875.8000 28296.7598 96 875.9000 14958.9629 50 876.0000 29991.6133 101 876.1000 7958.4639 26 876.6000 6595.2075 21 885.2000 9579.6299 31 885.3000 14111.5342 47 885.4000 15216.8760 51 885.5000 14443.1377 48 885.6000 16285.3740 54 885.7000 31281.1816 106 885.8000 31170.6465 105 885.9000 14958.9629 50 886.0000 23580.6309 79 886.1000 12379.8320 41 886.2000 9542.7852 31 886.3000 6889.9648 22 886.4000 11495.5576 38 886.6000 9358.5615 31 886.7000 9358.5625 31 886.8000 6853.1211 22 886.9000 8216.3760 27 887.0000 7258.4126 23 887.1000 11421.8682 38 887.2000 16838.0469 56 887.3000 20706.7422 69 887.4000 19601.4004 66 887.5000 28738.8945 97 887.6000 24464.9063 82 887.7000 21664.7012 73 887.8000 22548.9805 76 887.9000 30654.8242 104 888.0000 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