MassBank Record: CB000351



 Avermectin B1a; LC-ESI-QQQ; MS; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CB000351
RECORD_TITLE: Avermectin B1a; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Microbe

CH$NAME: Avermectin B1a CH$COMPOUND_CLASS: Polyketides CH$FORMULA: C48H72O14 CH$EXACT_MASS: 873.1006400000001 CH$SMILES: CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 CH$IUPAC: InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25?,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1 CH$LINK: CAS 65195-55-3 CH$LINK: PUBCHEM CID:10286553 CH$LINK: INCHIKEY RRZXIRBKKLTSOM-VDYLCOMISA-N
AC$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$SPLASH: splash10-0pb9-0459052010-84d91f348ad71fef03a7 PK$NUM_PEAK: 596 PK$PEAK: m/z int. rel.int. 100.1000 46424.3203 72 100.9000 26233.4180 40 108.5000 23285.8750 35 108.6000 36255.2188 56 108.7000 76563.3594 120 108.9000 25054.4258 38 109.0000 19675.0938 30 109.1000 40529.2188 63 109.2000 19085.5781 29 109.3000 19896.1602 30 109.7000 19675.0879 30 112.6000 39129.1133 61 112.7000 31244.3359 48 113.1000 22622.6719 34 113.2000 36255.2266 56 113.4000 21148.8867 32 113.7000 14664.2129 22 114.2000 14222.0752 21 118.6000 15769.5469 24 118.9000 15990.6162 24 119.2000 23433.2539 36 120.5000 32423.3672 50 120.6000 42371.4492 66 120.7000 17169.6523 26 120.8000 49814.0859 78 120.9000 22106.8457 34 121.0000 50993.1211 79 121.3000 39939.7031 62 122.6000 29402.1016 45 122.7000 39939.7031 62 122.8000 40602.9063 63 122.9000 53572.2461 83 123.1000 39497.5664 61 123.2000 34707.7422 54 123.3000 56225.0703 88 123.4000 48340.3008 75 123.5000 23433.2539 36 132.5000 16506.4414 25 132.8000 41192.4219 64 133.3000 65288.8828 102 134.7000 29181.0313 45 135.1000 16580.1367 25 135.2000 17390.7188 26 135.3000 54161.7617 84 136.6000 30433.7520 47 136.7000 29254.7246 45 136.9000 28886.2773 44 137.3000 31318.0293 48 139.8000 15253.7217 23 140.8000 29917.9277 46 143.1000 16506.4414 25 143.4000 18127.6094 27 144.4000 18938.1934 29 144.5000 119819.0781 189 144.8000 32423.3672 50 144.9000 39497.5664 61 145.0000 38244.8438 59 145.2000 19085.5781 29 145.3000 18569.7500 28 145.4000 27707.2461 42 146.9000 31907.5449 49 147.1000 17832.8516 27 147.2000 17832.8516 27 148.7000 25201.7734 38 148.8000 33455.0039 52 149.3000 31686.4258 49 150.5000 14811.5850 22 150.6000 13927.3125 21 150.7000 49519.3320 77 150.8000 55193.4219 86 150.9000 36107.8398 56 151.0000 20411.9863 31 151.1000 28591.5195 44 151.3000 15622.1680 23 151.4000 16653.8223 25 151.5000 17095.9570 26 151.9000 18569.7480 28 153.3000 17906.5410 27 154.9000 15474.7910 23 155.0000 13927.3125 21 157.0000 16359.0635 24 157.7000 15180.0313 23 158.8000 24685.9766 38 160.9000 17906.5410 27 161.0000 17095.9570 26 161.1000 24759.6660 38 161.8000 19306.6406 29 162.5000 24243.8379 37 162.8000 20927.8125 32 163.0000 29991.6172 46 163.2000 15180.0313 23 163.3000 24170.1504 37 168.6000 21885.7773 33 168.7000 28149.3828 43 168.9000 26896.6621 41 169.1000 29033.6543 45 169.4000 30581.1328 47 170.7000 17390.7148 26 170.8000 16359.0635 24 171.3000 17685.4746 27 172.9000 17095.9570 26 174.5000 17759.1621 27 174.8000 16727.5098 25 175.0000 23580.6328 36 175.1000 17243.3359 26 175.4000 24612.2852 38 176.8000 29328.4121 45 176.9000 14222.0693 21 177.0000 35960.4648 56 177.3000 23949.0820 36 178.8000 22696.3594 35 184.8000 16285.3740 24 192.5000 16653.8223 25 192.6000 54677.5898 85 192.7000 52024.7695 81 192.8000 59541.1016 93 192.9000 57477.7930 90 193.0000 65804.7031 103 193.1000 108176.1328 170 193.2000 79142.5000 124 193.3000 67425.8750 105 193.4000 46424.3711 72 193.5000 88501.0703 139 193.7000 31686.4746 49 193.9000 24612.2852 38 194.0000 17095.9570 26 194.1000 30138.9941 46 194.2000 108323.5234 170 194.9000 18348.6797 28 195.5000 18790.8145 28 196.9000 25570.2500 39 198.6000 54161.7695 84 198.8000 48266.6172 75 198.9000 94985.7344 149 199.0000 28665.2148 44 199.1000 22917.4297 35 199.2000 57477.7930 90 199.5000 43329.4180 67 199.8000 18348.6797 28 200.0000 23212.1855 35 200.1000 31539.0977 49 202.5000 32939.1953 51 205.3000 18348.6797 28 206.7000 22180.5352 34 206.9000 28665.2090 44 207.0000 15843.2373 24 207.1000 86364.0625 135 214.7000 17980.2324 27 214.8000 18127.6094 27 215.0000 17464.4043 26 216.4000 18643.4355 28 216.5000 16948.5801 25 216.6000 43918.9336 68 216.7000 15622.1680 23 216.8000 50329.9141 78 216.9000 15548.4795 23 217.0000 35665.7031 55 217.2000 14295.7578 21 217.3000 21296.2617 32 218.0000 18790.8145 28 218.3000 19380.3301 29 220.6000 26159.7656 40 220.7000 66173.1484 103 220.8000 30802.2070 47 220.9000 29696.8652 46 221.0000 42150.3828 65 221.2000 72215.7031 113 221.3000 19454.0273 29 221.4000 24391.2188 37 221.5000 55635.5547 87 222.0000 16506.4414 25 222.9000 22033.1543 33 224.3000 88648.4375 139 224.4000 24022.7695 37 224.6000 34412.9883 53 224.7000 15401.1006 23 225.1000 14885.2754 22 225.3000 21075.1914 32 225.4000 21738.3965 33 226.1000 20117.2246 30 227.1000 18053.9199 27 235.0000 18717.1250 28 238.7000 19675.0938 30 238.9000 25717.6270 39 239.0000 19232.9551 29 239.1000 46940.1992 73 239.3000 26601.9043 41 239.4000 19969.8516 30 242.3000 18348.6797 28 242.4000 76710.7344 120 242.5000 162411.6094 256 242.6000 188055.5313 297 242.7000 234037.7656 370 242.8000 256292.0156 405 242.9000 233890.3750 370 243.0000 278177.7500 440 243.1000 271177.3125 429 243.2000 178107.4688 281 243.3000 153789.9375 242 243.4000 182160.4063 287 243.5000 110607.8906 174 243.6000 73099.9609 114 243.7000 30728.5098 47 243.8000 30802.2012 47 243.9000 38392.2148 59 244.0000 58067.3008 91 244.1000 30949.5820 48 244.2000 23506.9453 36 244.3000 32202.3027 50 244.4000 39055.4180 60 244.6000 26233.4531 40 244.7000 39276.4883 61 244.8000 24464.9082 37 245.0000 18422.3672 28 253.2000 18201.2988 27 256.6000 25865.0078 40 256.7000 54014.3828 84 256.8000 17759.1680 27 257.0000 19159.2656 29 257.1000 24170.1523 37 257.2000 18496.0605 28 257.3000 41487.1797 64 257.4000 35370.9492 55 260.8000 17464.4043 26 260.9000 29770.5508 46 261.1000 22622.6699 34 261.2000 23138.4961 35 262.9000 18569.7480 28 265.0000 17759.1621 27 269.1000 18790.8145 28 270.9000 18790.8145 28 271.0000 25791.3184 39 271.2000 25422.8691 39 271.5000 19896.1563 30 271.6000 20411.9824 31 275.3000 18569.7480 28 283.0000 25422.8691 39 283.3000 25791.3184 39 286.8000 44655.8203 69 287.0000 16727.5098 25 287.1000 31760.1641 49 287.2000 25791.3184 39 287.4000 17390.7148 26 288.0000 19969.8457 30 288.4000 26896.6582 41 288.5000 18569.7480 28 288.6000 44287.3750 69 288.7000 58656.8164 92 288.8000 77816.0859 122 288.9000 49077.1914 76 289.0000 41634.5586 65 289.1000 43992.6211 68 289.2000 27928.3125 43 289.3000 64036.1602 100 289.4000 22843.7383 35 289.5000 25201.8008 38 289.7000 19306.6406 29 293.1000 18201.3027 27 304.4000 73984.2266 116 304.5000 329244.5000 521 304.6000 533290.6250 844 304.7000 630413.4375 999 304.8000 517742.1875 820 304.9000 544123.0000 862 305.0000 574556.8125 910 305.1000 538964.8125 853 305.2000 578388.5625 916 305.3000 614864.8125 974 305.4000 396596.7500 628 305.5000 325117.9375 514 305.6000 154305.7813 243 305.7000 173833.4688 274 305.8000 160495.7031 253 305.9000 98596.5156 155 306.0000 112965.9531 178 306.1000 150031.7500 236 306.2000 137799.3281 217 306.3000 116208.2891 183 306.4000 55414.4922 86 306.5000 126303.7578 199 306.6000 160127.2344 253 306.7000 220405.2188 348 306.8000 218636.6719 345 306.9000 336318.7500 532 307.0000 251354.8125 397 307.1000 297631.7813 471 307.2000 220036.7656 348 307.3000 270366.6563 427 307.4000 204046.1875 322 307.5000 109944.6875 173 307.6000 52024.7695 81 307.7000 26896.6621 41 307.8000 33160.2617 51 307.9000 46645.4453 72 308.0000 46719.1328 73 308.1000 48045.5391 75 308.2000 21885.7773 33 308.3000 57109.3398 89 308.4000 29254.7246 45 308.5000 30802.2012 47 308.6000 32202.3027 50 308.7000 18717.1250 28 315.4000 32128.6133 49 318.4000 26749.2813 41 319.2000 15990.6162 24 321.3000 17980.2324 27 326.8000 17611.7832 26 328.9000 19822.4668 30 358.4000 20559.3613 31 370.2000 19527.7090 29 374.6000 20264.6035 31 376.0000 20706.7402 31 381.0000 19748.7793 30 381.1000 27117.7266 42 381.4000 34412.9883 53 388.8000 19011.8828 29 401.0000 20559.3613 31 407.1000 18938.1934 29 407.2000 48045.5352 75 417.3000 20411.9824 31 444.7000 20043.5352 30 448.6000 15769.5469 24 450.6000 26454.5234 40 451.1000 18717.1250 28 451.3000 18938.1934 29 451.4000 19969.8457 30 470.2000 20485.6738 31 474.8000 20043.5352 30 476.4000 20264.6035 31 487.1000 20633.0508 31 507.1000 19454.0215 29 512.1000 20338.2930 31 514.9000 20411.9824 31 525.3000 19527.7090 29 525.4000 19896.1563 30 529.3000 13927.3115 21 530.6000 33602.4063 52 530.7000 40823.9648 63 530.8000 46866.5078 73 530.9000 40529.2070 63 531.0000 40308.1367 62 531.1000 32644.4414 50 531.2000 39497.5586 61 531.3000 33307.6445 51 531.4000 54677.5898 85 532.6000 20485.6738 31 532.7000 27117.7266 42 544.3000 13927.3115 21 546.7000 32349.6797 50 546.8000 32423.3691 50 546.9000 52761.6680 82 547.2000 18643.4355 28 548.4000 19822.4668 30 548.5000 39792.3125 62 548.6000 99849.2266 157 548.7000 89901.1641 141 548.8000 166611.8906 263 548.9000 96238.4453 151 549.0000 125051.0313 197 549.1000 157916.5313 249 549.2000 95722.6094 150 549.3000 125272.0938 197 549.4000 80984.7344 127 549.5000 64994.1211 102 549.6000 45024.2695 70 549.7000 17464.4043 26 549.8000 59909.5391 94 549.9000 58804.1992 92 550.0000 32054.9219 49 550.1000 60277.9883 94 550.2000 45761.1641 71 550.3000 74131.6094 116 550.4000 18938.1934 29 550.9000 31612.7871 49 551.0000 17317.0254 26 551.1000 18274.9902 27 551.2000 32202.3027 50 551.3000 32865.5078 51 551.5000 33528.7109 52 564.7000 37065.8047 57 564.8000 14369.4482 21 564.9000 49445.6406 77 565.0000 49445.6406 77 565.1000 42297.7656 66 565.2000 15401.1006 23 565.3000 29475.7930 45 565.4000 29181.0352 45 565.6000 32939.1953 51 566.0000 25643.9375 39 566.3000 32865.5078 51 566.4000 38760.6602 60 566.5000 35223.5664 54 566.6000 79953.0859 125 566.7000 86143.0078 135 566.8000 166906.6563 263 566.9000 472423.1875 748 567.0000 382300.9375 605 567.1000 139494.1563 220 567.2000 129914.5313 205 567.3000 153568.8594 242 567.4000 86732.5234 136 567.5000 79510.9375 125 567.6000 72510.4453 114 567.7000 43476.7891 67 567.8000 21369.9492 32 567.9000 64036.1602 100 568.0000 65067.8047 102 568.1000 28665.2090 44 568.2000 63962.4688 100 568.3000 22843.7383 35 568.4000 86216.6875 135 568.5000 18938.1934 29 568.7000 25938.6953 40 569.0000 32939.1953 51 569.1000 26380.8340 40 569.3000 26528.2109 41 569.4000 26896.6582 41 569.5000 27265.1074 42 569.9000 19896.1563 30 570.1000 34339.2930 53 584.8000 26380.8340 40 585.0000 18053.9199 27 585.1000 75531.7109 118 585.2000 54088.0742 84 585.3000 26233.4531 40 585.4000 26380.8340 40 585.6000 19527.7090 29 585.8000 20633.0508 31 586.3000 20190.9160 31 625.0000 20043.5352 30 626.1000 20485.6738 31 642.6000 26601.9004 41 642.8000 18496.0566 28 642.9000 26380.8340 40 643.0000 26307.1426 40 643.1000 19232.9512 29 643.2000 33528.7109 52 643.3000 40013.3828 62 644.0000 27412.4844 42 644.1000 19969.8457 30 657.1000 27117.7266 42 660.6000 18938.1934 29 660.7000 18201.2988 27 660.8000 31686.4746 49 660.9000 17022.2676 26 661.0000 24759.6660 38 661.1000 23285.8750 35 661.2000 24980.7324 38 661.3000 24685.9766 38 661.4000 45908.5430 71 661.5000 19159.2637 29 661.7000 19527.7090 29 661.8000 19085.5723 29 661.9000 25791.3184 39 662.1000 18864.5059 28 663.6000 13927.3115 21 674.9000 60056.9180 94 675.0000 80984.7266 127 675.1000 25496.5605 39 675.2000 30212.6855 46 675.3000 17832.8516 27 675.6000 26896.6582 41 675.7000 19232.9512 29 676.1000 19085.5723 29 676.2000 19675.0879 30 677.2000 19969.8457 30 678.7000 17538.0938 26 679.4000 17243.3359 26 692.5000 31760.1641 49 692.6000 85258.7266 134 692.7000 110165.7656 173 692.8000 129103.9688 203 692.9000 100807.2031 158 693.0000 113408.0938 178 693.1000 261745.0156 414 693.2000 190413.5938 301 693.3000 115766.1563 182 693.4000 131240.9531 207 693.5000 78774.0391 123 693.6000 44729.5117 69 693.7000 57477.7852 90 693.8000 49224.5703 77 693.9000 105744.3984 166 694.0000 71847.2422 112 694.1000 64036.1602 100 694.2000 49519.3320 77 694.3000 113481.7813 179 694.4000 107881.3984 170 694.5000 39939.6914 62 694.6000 19306.6406 29 694.7000 33233.9570 51 694.9000 39129.1094 61 695.1000 26454.5234 40 695.2000 32718.1270 50 695.3000 19232.9512 29 695.4000 33381.3320 51 696.5000 20485.6738 31 709.1000 19822.4668 30 710.4000 20190.9160 31 710.6000 51361.5586 80 710.7000 22106.8438 34 710.8000 58067.3008 91 710.9000 49666.7070 77 711.0000 41118.7344 64 711.1000 49961.4648 78 711.2000 49445.6406 77 711.3000 28665.2090 44 711.4000 16285.3740 24 711.5000 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30 856.7000 27412.4844 42 857.0000 20190.9160 31 857.2000 20485.6738 31 872.5000 40676.5859 63 872.9000 25643.9375 39 873.0000 18790.8145 28 873.2000 151137.1250 238 873.3000 18274.9902 27 873.5000 19085.5723 29 874.0000 19675.0879 30 875.4000 20117.2246 30 889.5000 22696.3613 35 889.9000 45908.5508 71 890.2000 41339.8086 64 890.3000 74278.9922 116 890.5000 28002.0098 43 890.6000 19675.0938 30 890.7000 15032.6553 22 890.9000 19380.3379 29 891.0000 21812.0898 33 891.4000 15695.8613 23 892.5000 16801.1992 25 906.2000 16285.3740 24 917.9000 19822.4668 30 941.7000 13927.3115 21 962.5000 14001.0000 21 1000.2000 20927.8086 32 1035.4000 13927.3115 21 1114.5000 28002.0000 43 1114.8000 27117.7266 42 1114.9000 27559.8652 42 1115.2000 27412.4844 42 1115.5000 20485.6738 31 1116.1000 20559.3613 31 1117.8000 14001.0000 21 1258.9000 20927.8086 32 1259.7000 20854.1211 32 1259.8000 20854.1211 32 1368.6000 14001.0000 21 1386.6000 14001.0000 21 1402.5000 20854.1211 32 1403.6000 13927.3115 21 1403.7000 13927.3115 21 1404.8000 13927.3115 21 //