MassBank Record: CB000255



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

ACCESSION: CB000255
RECORD_TITLE: Galbanic 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, Coumarins, Coumarin terpenoids, Sesquiterpenoids, Ferula terpenoids

CH$NAME: Galbanic acid CH$COMPOUND_CLASS: Benzopyranoids CH$FORMULA: C24H30O5 CH$EXACT_MASS: 398.50370000000004 CH$SMILES: CC(C)=C1CC[C@H](C)[C@](C)(COc2ccc3ccc(=O)oc3c2)[C@H]1CCC(=O)O CH$IUPAC: InChI=1S/C24H30O5/c1-15(2)19-9-5-16(3)24(4,20(19)10-11-22(25)26)14-28-18-8-6-17-7-12-23(27)29-21(17)13-18/h6-8,12-13,16,20H,5,9-11,14H2,1-4H3,(H,25,26)/t16-,20-,24-/m0/s1 CH$LINK: CAS 3566-55-0 CH$LINK: PUBCHEM CID:2300953 CH$LINK: INCHIKEY CVWWNYPTZYQCSE-YFBXQHAESA-N
AC$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$SPLASH: splash10-0002-0629300200-8b0990d6338cbb31fe12 PK$NUM_PEAK: 235 PK$PEAK: m/z int. rel.int. 106.6000 99173.7578 24 108.7000 205814.7031 51 108.8000 427263.8438 107 108.9000 274186.1875 68 109.0000 92173.2578 22 109.5000 89139.7031 21 118.4000 134876.2813 33 120.7000 144676.9844 35 122.5000 99407.1094 24 122.8000 118075.0781 28 133.1000 122742.1094 30 148.9000 114574.8984 28 149.3000 89139.7266 21 152.5000 93340.0078 22 152.7000 141176.7344 34 152.8000 103607.4063 25 152.9000 118775.1328 29 153.0000 110841.2500 27 153.1000 126242.3516 31 153.2000 141176.7344 34 153.3000 135109.6406 33 160.7000 106407.6016 25 160.8000 93340.0078 22 162.4000 686048.9375 172 162.5000 1080877.1250 273 162.6000 1464971.2500 370 162.7000 1155082.5000 291 162.8000 1443503.0000 365 162.9000 1881734.3750 476 163.0000 1627149.5000 411 163.1000 1677786.5000 424 163.2000 1400566.6250 354 163.3000 1152282.2500 291 163.4000 879496.1250 222 163.5000 403228.8125 101 163.6000 176412.6094 43 163.7000 179446.1719 44 163.8000 150744.1094 37 163.9000 211648.4531 52 164.0000 146077.0938 36 164.1000 158911.3281 39 164.2000 113641.4453 27 164.3000 113408.1016 27 166.6000 124375.5547 30 166.7000 205581.3438 51 166.8000 203247.8594 50 166.9000 231949.9063 57 167.0000 145377.0313 35 167.1000 112474.6875 27 167.2000 199747.5938 49 167.3000 163111.6406 40 167.4000 139776.6563 34 176.8000 119708.5469 29 176.9000 132776.1406 32 177.2000 116908.3438 28 177.4000 96140.2031 23 180.4000 112241.3438 27 180.5000 314322.4688 78 180.6000 344191.2188 86 180.7000 352358.4375 88 180.8000 445698.4688 112 180.9000 462499.6250 116 181.0000 359125.6563 90 181.1000 334390.5625 83 181.2000 396928.3750 99 181.3000 329956.8438 82 181.4000 455732.5938 114 181.5000 255284.9063 63 181.9000 113874.7891 27 188.3000 92873.2891 22 188.4000 254818.2031 63 188.5000 455032.5000 114 188.6000 422363.5000 106 188.7000 620477.6250 156 188.8000 526670.8750 132 188.9000 643112.5625 162 189.0000 488634.8750 122 189.1000 711950.8125 179 189.2000 725018.3750 182 189.3000 609276.8750 153 189.4000 580341.3750 146 189.5000 241283.8750 60 189.6000 146777.1563 36 189.7000 125308.9453 30 189.8000 137209.7813 33 189.9000 124142.2109 30 190.1000 110374.5469 26 200.8000 110141.2031 26 200.9000 88906.3516 21 201.1000 92173.2578 22 201.2000 105007.5078 25 218.5000 104774.1484 25 218.7000 163111.6563 40 218.8000 252484.7031 63 218.9000 113174.7656 27 219.0000 182013.0000 45 219.1000 141876.7969 34 219.2000 189013.4844 46 219.3000 138376.5469 34 219.4000 121808.7031 29 219.5000 131842.7344 32 236.4000 198580.8281 49 236.5000 443365.0000 111 236.6000 1115646.1250 281 236.7000 265785.6563 66 236.8000 630278.3125 158 236.9000 592008.9375 149 237.0000 980070.0625 247 237.1000 747186.5625 188 237.2000 797590.1875 201 237.3000 767954.8125 193 237.4000 810424.3750 204 237.5000 561673.4375 141 237.6000 297287.8750 74 237.7000 216315.4688 53 237.8000 139776.6406 34 237.9000 123442.1484 30 238.0000 110374.5625 26 238.1000 161011.4844 39 238.2000 149110.6563 36 238.3000 118075.0781 28 238.4000 122275.4063 30 238.5000 113408.0781 27 380.6000 108274.3984 26 380.7000 174779.1406 43 380.8000 116208.2969 28 380.9000 116441.6406 28 381.0000 122975.4531 30 381.2000 235916.8281 58 381.3000 125075.6094 30 381.4000 106640.9453 26 398.3000 317122.6563 79 398.4000 1148782.0000 290 398.5000 2203757.2500 557 398.6000 2890739.7500 732 398.7000 3444712.5000 872 398.8000 3665228.2500 928 398.9000 3484849.0000 882 399.0000 3606890.7500 913 399.1000 3699297.0000 937 399.2000 3689030.0000 934 399.3000 3943381.5000 999 399.4000 3051750.7500 772 399.5000 2075648.2500 525 399.6000 1470571.5000 371 399.7000 1406867.0000 355 399.8000 1261956.8750 319 399.9000 1323094.3750 334 400.0000 1388432.3750 351 400.1000 1323794.3750 334 400.2000 1390299.0000 351 400.3000 1221820.5000 308 400.4000 1134781.0000 286 400.5000 445931.8438 112 400.6000 396694.9375 99 400.7000 352358.4375 88 400.8000 342791.1563 85 400.9000 305221.7813 76 401.0000 230083.0938 57 401.1000 223082.5781 55 401.2000 461099.5625 115 401.3000 223549.2813 55 401.4000 169412.0938 41 415.5000 132776.1406 32 415.6000 211881.7969 52 415.7000 208614.9219 51 415.8000 238250.3281 59 415.9000 314789.1563 78 416.0000 200914.3594 49 416.1000 230316.4375 57 416.2000 189713.5469 47 416.3000 223549.3281 55 416.4000 213048.5469 53 416.5000 93806.6953 22 416.6000 115274.8906 28 416.7000 135109.6406 33 416.8000 121108.6406 29 417.0000 133476.1875 32 417.1000 105007.5078 25 417.2000 93806.6953 22 417.3000 92406.6016 22 439.5000 116208.2969 28 439.6000 122975.4297 30 439.7000 206748.0938 51 439.8000 274652.9063 68 439.9000 224949.4219 56 440.0000 210715.0469 52 440.1000 233816.7031 58 440.2000 177345.9844 43 440.3000 136509.7344 33 440.4000 165211.7813 40 440.5000 88906.3438 21 796.4000 111541.2891 27 796.5000 209081.5938 52 796.6000 444065.0313 111 796.7000 557006.3750 140 796.8000 592475.6250 149 796.9000 645212.6875 162 797.0000 570307.2500 143 797.1000 702850.0625 177 797.2000 619310.8750 156 797.3000 535071.5625 134 797.4000 437764.5938 110 797.5000 374060.0625 93 797.6000 242917.3281 60 797.7000 369626.4063 92 797.8000 300088.0625 75 797.9000 334623.8438 83 798.0000 340224.2500 85 798.1000 374993.4375 94 798.2000 361225.7813 90 798.3000 305455.1563 76 798.4000 250851.2031 62 798.5000 117608.3984 28 798.6000 153310.9531 37 798.7000 146077.0781 36 798.8000 139309.9375 34 798.9000 98007.0078 23 799.0000 153310.9531 37 799.1000 132309.4531 32 799.2000 110141.2031 26 799.3000 139076.5781 34 799.4000 118308.4453 29 813.6000 151910.8438 37 813.7000 122275.3750 30 813.8000 186213.3125 46 813.9000 122042.0234 29 814.0000 158911.3438 39 814.1000 109207.7969 26 814.2000 151210.7969 37 814.3000 151677.5000 37 814.4000 165445.1563 40 815.1000 89839.7422 21 815.2000 88672.9922 21 815.3000 96840.2500 23 //