MassBank Record: CB000258



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

ACCESSION: CB000258
RECORD_TITLE: Methyl galbanate; 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, Coumarins, Coumarin terpenoids, Sesquiterpenoids, Ferula terpenoids

CH$NAME: Methyl galbanate CH$COMPOUND_CLASS: Benzopyranoids CH$FORMULA: C25H32O5 CH$EXACT_MASS: 412.53079 CH$SMILES: COC(=O)CC[C@H]1C(=C(C)C)CC[C@H](C)[C@]1(C)COc1ccc2ccc(=O)oc2c1 CH$IUPAC: InChI=1S/C25H32O5/c1-16(2)20-10-6-17(3)25(4,21(20)11-13-23(26)28-5)15-29-19-9-7-18-8-12-24(27)30-22(18)14-19/h7-9,12,14,17,21H,6,10-11,13,15H2,1-5H3/t17-,21-,25-/m0/s1 CH$LINK: CAS 53696-76-7 CH$LINK: INCHIKEY LWKZASDDSMSRFV-ADSMNUKGSA-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: splash10-03di-0940700010-1b22b5fe732649f631b6 PK$NUM_PEAK: 301 PK$PEAK: m/z int. rel.int. 106.5000 149810.7031 33 106.6000 155811.1094 34 106.7000 187013.3438 41 106.8000 210815.0781 47 106.9000 224416.0469 50 107.0000 152010.8594 33 107.1000 214415.2969 48 107.2000 173412.3906 38 107.3000 204014.5938 45 107.4000 127609.1250 28 107.5000 107807.6953 23 108.4000 131209.3750 29 108.5000 192013.7188 43 108.6000 516636.9688 117 108.7000 681648.7500 155 108.8000 644046.0000 147 108.9000 715451.1875 163 109.0000 688049.0625 157 109.1000 658247.0625 150 109.2000 702050.1250 160 109.3000 501435.8125 114 109.4000 482634.4375 109 109.5000 336624.0313 76 118.6000 100407.1797 22 119.2000 114008.1406 25 120.5000 124808.9063 27 120.6000 240617.1719 54 120.7000 358825.5938 81 120.8000 230016.4375 51 120.9000 397028.3438 90 121.0000 345624.6875 78 121.1000 291620.8438 66 121.2000 268619.2188 60 121.3000 300021.4688 67 121.4000 246817.5938 55 121.5000 218015.5625 49 122.5000 149410.6719 33 122.6000 232216.5781 52 122.7000 258818.4844 58 122.8000 215815.3906 48 122.9000 279419.9688 63 123.0000 266819.0625 60 123.1000 349425.0000 79 123.2000 230216.4375 51 123.3000 295621.0625 66 123.4000 196014.0000 44 123.5000 163811.7188 36 134.5000 140410.0156 31 134.6000 142610.1719 31 134.7000 246817.6406 55 134.8000 309822.1250 70 134.9000 220215.7344 49 135.0000 302821.5625 68 135.1000 181212.9375 40 135.2000 202014.4375 45 135.3000 234616.7813 52 135.4000 208214.8594 46 135.5000 130609.3203 29 148.6000 143410.2500 31 148.7000 195414.0000 43 148.8000 258018.4531 58 148.9000 216415.4531 48 149.0000 116808.3203 25 149.1000 148410.6094 33 149.2000 193413.8438 43 149.3000 171812.2969 38 149.4000 225216.0781 50 162.4000 1578112.7500 361 162.5000 2596985.5000 595 162.6000 3222830.2500 739 162.7000 3479448.5000 798 162.8000 3326837.5000 763 162.9000 4099892.5000 941 163.0000 3053617.7500 700 163.1000 3308636.2500 759 163.2000 2808600.2500 644 163.3000 2188156.5000 501 163.4000 1855732.6250 425 163.5000 669047.8125 152 163.6000 407429.0938 92 163.7000 310022.1875 70 163.8000 442031.5000 100 163.9000 401228.6563 91 164.0000 428230.5938 97 164.1000 366426.2188 83 164.2000 346224.6875 78 164.3000 317222.6250 71 164.4000 255418.2344 57 164.5000 102207.2969 22 166.4000 129609.2500 28 166.5000 255018.2188 57 166.6000 437231.2500 99 166.7000 410429.2500 93 166.8000 366026.1250 83 166.9000 393428.0938 89 167.0000 377226.9375 85 167.1000 316222.5938 71 167.2000 338424.1563 76 167.3000 344024.5938 78 167.4000 254618.1875 57 167.5000 197014.0781 44 167.6000 116008.2813 25 176.5000 223215.9531 50 176.6000 298221.3125 67 176.7000 383827.4063 87 176.8000 329823.5625 74 176.9000 360225.7500 81 177.0000 364626.0313 82 177.1000 430830.7813 98 177.2000 340624.3125 77 177.3000 252818.0313 57 177.4000 315622.5000 71 177.5000 148410.5781 33 180.4000 144810.3438 32 180.5000 329823.5938 74 180.6000 519237.1563 118 180.7000 494235.3438 112 180.8000 552039.3750 125 180.9000 559039.8750 127 181.0000 447031.9375 101 181.1000 565840.4375 129 181.2000 522637.3438 119 181.3000 412029.4688 93 181.4000 399828.5625 90 181.5000 190213.5781 42 181.6000 136809.7656 30 181.7000 96606.8984 21 188.4000 449232.1250 102 188.5000 571640.8750 130 188.6000 697649.7500 159 188.7000 814258.1250 186 188.8000 931866.7500 213 188.9000 898664.2500 205 189.0000 865861.6875 197 189.1000 712250.8125 162 189.2000 711850.7500 162 189.3000 681248.7500 155 189.4000 490835.0625 111 189.5000 152810.8906 34 189.6000 161211.5313 36 189.7000 135009.6406 30 189.8000 126009.0078 27 190.0000 119808.5625 26 190.6000 121808.7109 26 191.1000 100407.1797 22 191.3000 101407.2500 22 194.4000 122008.7266 27 194.5000 378227.0000 85 194.6000 603843.1250 137 194.7000 520037.1563 118 194.8000 657647.0625 150 194.9000 612443.6875 139 195.0000 555839.6250 126 195.1000 676648.3125 154 195.2000 486834.7813 110 195.3000 641845.7500 146 195.4000 422430.1563 96 195.5000 328423.5000 74 195.6000 177612.6875 39 195.9000 108607.7500 23 196.0000 109007.7813 24 196.3000 115808.2734 25 200.6000 100807.2109 22 200.7000 182213.0000 40 200.8000 149410.6719 33 200.9000 97206.9531 21 201.0000 244017.4531 55 201.1000 194613.9063 43 201.2000 191813.6875 43 201.3000 136009.7188 30 201.4000 155411.0781 34 218.4000 151210.7969 33 218.5000 349425.0000 79 218.6000 510436.4375 116 218.7000 712050.8125 162 218.8000 786856.2500 179 218.9000 779855.5625 178 219.0000 752453.6875 171 219.1000 656246.8750 149 219.2000 547039.0625 124 219.3000 1018472.7500 233 219.4000 506636.1563 115 219.5000 375426.8438 85 219.6000 158611.3125 35 219.8000 102807.3516 22 220.0000 95806.8438 21 220.1000 142410.1719 31 220.3000 101807.2813 22 220.4000 104407.4531 22 220.5000 97406.9609 21 250.4000 225216.1406 50 250.5000 1142281.7500 261 250.6000 2542781.2500 583 250.7000 3333637.7500 765 250.8000 3072419.7500 705 250.9000 3025816.0000 694 251.0000 3251432.5000 746 251.1000 3145824.7500 721 251.2000 2995414.0000 687 251.3000 2685991.7500 616 251.4000 2388170.2500 547 251.5000 2100149.7500 481 251.6000 1064075.8750 243 251.7000 878262.8125 200 251.8000 389627.8750 88 251.9000 610643.6250 139 252.0000 549639.2500 125 252.1000 645446.1250 147 252.2000 405828.9688 92 252.3000 482634.4375 109 252.4000 414029.5938 94 252.5000 460832.8438 104 252.6000 136809.7656 30 338.7000 102607.3359 22 338.8000 461032.9688 104 338.9000 474033.8438 107 380.7000 116608.3281 25 380.8000 109607.8203 24 380.9000 109807.8359 24 381.2000 102807.3516 22 381.3000 109207.7891 24 412.3000 178612.7656 40 412.4000 903464.3750 206 412.5000 2639388.7500 605 412.6000 3633459.5000 833 412.7000 3810872.7500 874 412.8000 4050089.2500 929 412.9000 3971084.0000 911 413.0000 4184898.7500 960 413.1000 4222101.5000 969 413.2000 4351511.0000 999 413.3000 3909879.2500 897 413.4000 3434645.2500 788 413.5000 2407572.0000 552 413.6000 2000143.0000 458 413.7000 1739324.0000 398 413.8000 1906936.0000 437 413.9000 1468705.0000 336 414.0000 1481506.0000 339 414.1000 1616515.5000 370 414.2000 1529909.2500 350 414.3000 1647117.3750 377 414.4000 1500707.2500 343 414.5000 722451.6875 165 414.6000 512836.5938 116 414.7000 396028.3125 90 414.8000 311022.2500 70 414.9000 290020.7188 65 415.0000 318222.7188 72 415.1000 1286091.7500 294 415.2000 781455.8125 178 415.3000 255818.2344 57 415.4000 208614.9219 46 415.5000 110807.9063 24 429.5000 96206.8750 21 429.6000 193813.8281 43 429.7000 226016.1563 50 429.8000 268619.1875 60 429.9000 220015.7031 49 430.0000 275419.6875 62 430.1000 318222.7188 72 430.2000 262218.7188 59 430.3000 206814.7656 46 430.4000 269019.2188 60 430.5000 116608.3281 25 430.8000 96606.8984 21 431.1000 103407.3828 22 453.7000 117608.3984 26 453.9000 110607.8906 24 454.0000 97006.9297 21 454.1000 124608.9063 27 454.2000 117608.3984 26 454.4000 104007.4375 22 824.5000 329023.5000 74 824.6000 454632.5000 103 824.7000 594842.4375 135 824.8000 762254.3125 174 824.9000 643845.9375 146 825.0000 685448.9375 156 825.1000 573841.0625 130 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