MassBank Record: CB000267



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

ACCESSION: CB000267
RECORD_TITLE: Barbatic 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: Microbe, Carboxylic acids

CH$NAME: Barbatic acid CH$COMPOUND_CLASS: Carbohydrates CH$FORMULA: C19H20O7 CH$EXACT_MASS: 360.36705000000006 CH$SMILES: COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2C)c(O)c1C CH$IUPAC: InChI=1S/C19H20O7/c1-8-7-13(11(4)16(20)14(8)18(22)23)26-19(24)15-9(2)6-12(25-5)10(3)17(15)21/h6-7,20-21H,1-5H3,(H,22,23) CH$LINK: CAS 17636-16-7 CH$LINK: PUBCHEM CID:146680 CH$LINK: INCHIKEY NMKBRSYSHBPUPY-UHFFFAOYSA-N
AC$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$SPLASH: splash10-0w29-0923000000-41e11959b051ee10dd67 PK$NUM_PEAK: 273 PK$PEAK: m/z int. rel.int. 100.0000 6814.4688 26 101.0000 9977.4600 39 101.1000 33816.3672 135 101.2000 133707.2188 536 101.3000 186525.1719 749 101.4000 124520.6953 499 101.5000 248041.0469 996 101.6000 248622.4531 999 101.7000 80098.7656 321 101.8000 5860.8833 22 103.5000 10721.7070 42 103.6000 11838.0566 46 107.4000 27583.4746 109 107.5000 19606.0742 77 109.5000 11652.0771 45 109.6000 16024.4404 63 109.7000 15303.4639 60 111.1000 10814.7246 42 111.3000 7140.0566 27 112.2000 8582.0078 33 112.7000 5674.8247 21 113.3000 7977.3018 31 113.7000 7093.5322 27 114.1000 11768.2910 46 114.3000 18094.4297 71 114.4000 12093.9512 47 114.5000 11652.0498 45 114.6000 43142.5625 172 114.7000 28420.7031 113 115.5000 8093.6138 31 116.7000 6395.8091 24 117.3000 9442.5420 36 117.5000 8163.3848 31 118.2000 14791.7549 58 118.4000 17350.0957 68 125.3000 16605.8438 65 125.4000 7209.8569 27 125.5000 19978.1816 79 125.6000 14652.2139 57 126.8000 6349.2920 24 127.1000 9419.3027 36 127.2000 7698.2202 29 127.3000 29839.2988 119 127.4000 27978.7441 111 127.5000 42886.7852 171 127.6000 27792.7402 110 127.7000 23792.4063 94 128.5000 12279.9453 48 129.2000 6977.2373 27 131.4000 14001.0020 55 132.6000 39351.6875 157 133.2000 11884.5713 46 133.3000 8000.5732 31 133.6000 7116.7876 27 133.7000 6744.6636 26 134.8000 8884.3535 34 135.3000 24304.1523 96 135.4000 27955.5625 111 135.5000 40561.0820 162 135.6000 41491.4023 165 135.7000 13675.4346 54 136.3000 8070.3491 31 139.7000 6070.2031 23 142.4000 10279.8076 40 142.5000 10023.9727 39 142.6000 19443.2480 77 142.7000 17745.4492 70 142.8000 10512.3789 41 143.2000 6256.2671 24 143.7000 5791.1128 22 145.3000 28722.9883 114 145.7000 14675.4697 58 147.2000 12372.9727 48 147.7000 9256.4697 36 148.6000 7605.1909 29 149.1000 33676.8320 134 149.2000 34048.9688 135 149.3000 70726.0078 283 149.4000 64237.2070 257 149.5000 75423.9688 302 149.6000 54724.8438 219 149.7000 24211.0254 96 150.3000 6256.2544 24 150.4000 57120.3555 228 150.5000 40188.9336 160 150.6000 39537.7188 158 150.7000 18978.1133 75 153.4000 13535.8633 53 153.6000 9302.9941 36 155.2000 7465.6509 29 155.5000 8233.1465 32 158.5000 7000.4980 27 161.3000 8140.1201 31 161.4000 6791.1807 26 163.3000 12745.1133 50 163.4000 26234.4180 104 163.6000 15210.4229 60 163.7000 17722.1973 70 167.4000 9768.1377 38 167.5000 14582.4404 57 167.7000 7256.3350 28 168.4000 5674.8325 21 170.5000 7163.3013 27 171.4000 14815.0088 58 172.5000 9861.1631 38 172.7000 7116.7905 27 173.4000 6581.8594 25 179.2000 5930.6577 22 179.3000 16629.0918 65 179.4000 28420.6289 113 179.5000 26932.1582 107 179.6000 22001.5703 87 179.7000 5767.8535 22 179.8000 9140.1875 35 180.6000 5930.6567 22 181.2000 8884.3564 34 181.4000 7326.1094 28 181.5000 18326.8965 72 181.7000 8233.1494 32 183.5000 5884.1426 22 183.7000 6302.7783 24 186.6000 7744.7388 30 189.3000 6651.6387 25 193.4000 5884.1431 22 196.7000 5605.0527 21 197.2000 10070.4854 39 197.3000 25699.5098 102 197.4000 26373.9805 105 197.5000 22559.7500 89 197.6000 21536.4160 85 197.7000 24745.9453 98 197.8000 6163.2314 23 198.4000 6581.8521 25 198.6000 11024.0400 43 198.8000 12907.9004 50 199.7000 10163.5234 39 204.4000 7884.2808 30 204.6000 5488.7651 21 205.2000 6326.0337 24 205.3000 29932.3672 119 205.4000 18722.2676 74 205.5000 33188.4258 132 205.6000 20047.9492 79 205.7000 16419.7793 65 205.8000 15163.8721 59 206.4000 8140.1123 31 214.3000 6814.4399 26 214.5000 8302.9111 32 215.3000 9140.1914 35 215.5000 15931.3750 63 215.6000 5512.0234 21 215.7000 14559.1797 57 216.3000 6302.7764 24 217.4000 7581.9551 29 217.5000 22606.2988 89 218.8000 10768.2119 42 219.7000 9721.6270 38 221.2000 6093.4697 23 221.3000 9186.7695 35 222.7000 10489.1270 41 223.3000 17140.7559 67 224.4000 11535.7090 45 224.5000 6302.7803 24 224.7000 7326.1084 28 225.4000 7326.1118 28 225.6000 7977.3091 31 229.4000 6814.4424 26 232.4000 6651.6387 25 233.7000 12279.9482 48 235.3000 8465.7217 33 235.4000 9233.2100 36 241.4000 5860.8994 22 242.6000 7419.1333 28 243.3000 6372.5498 24 243.5000 7558.6821 29 255.7000 5930.6567 22 256.7000 5884.1421 22 257.3000 5674.8364 21 257.4000 9907.6768 38 279.3000 34700.1484 138 279.4000 48631.3750 194 279.5000 35328.1016 141 279.6000 68051.3750 272 279.7000 55771.4375 223 279.8000 18466.4395 73 280.7000 9721.6230 38 285.5000 7814.5127 30 287.4000 9256.4834 36 287.5000 14396.3848 56 289.9000 6419.0649 24 296.4000 13931.2256 55 296.5000 7000.4971 27 296.7000 10117.0039 39 307.6000 6674.8970 25 311.2000 21024.7715 83 311.4000 53166.6641 212 311.5000 92913.5000 372 312.3000 18931.5977 75 312.5000 15512.7471 61 312.6000 16536.0605 65 312.7000 25676.2051 102 312.8000 17536.1484 69 312.9000 6767.9292 26 314.4000 8395.9307 32 315.6000 10489.1260 41 317.3000 6581.8652 25 321.5000 5535.2798 21 327.3000 6791.1821 26 330.6000 7744.7461 30 330.7000 5953.9106 22 347.4000 10675.1885 41 348.7000 12140.4033 47 349.6000 9977.4600 39 355.3000 6326.0327 24 361.2000 5884.1411 22 361.3000 40537.7773 162 361.4000 81959.3281 328 361.5000 99007.0625 397 361.6000 118961.9609 477 361.7000 102821.2734 412 361.8000 60050.7969 240 361.9000 10093.7441 39 362.3000 10721.6953 42 362.5000 22978.3887 91 362.6000 20303.7773 80 362.7000 20303.7773 80 362.8000 6907.4688 26 363.8000 12442.7490 49 371.2000 9791.4004 38 371.3000 7256.3237 28 371.4000 23350.5000 92 371.5000 18140.8281 71 371.6000 9977.4453 39 371.7000 5977.1748 23 371.8000 8023.8335 31 372.3000 12349.7227 48 372.4000 8930.8721 34 372.7000 6186.4888 23 373.3000 8256.4053 32 373.7000 6349.2910 24 374.3000 6767.9243 26 374.7000 7140.0454 27 378.4000 6930.7271 26 378.6000 11814.7979 46 378.7000 11814.8008 46 383.7000 5674.8208 21 384.7000 9256.4736 36 385.6000 6744.6680 26 387.4000 7395.8770 28 389.6000 7814.5117 30 391.4000 11535.6973 45 391.5000 6163.2358 23 391.8000 5884.1426 22 392.7000 7791.2500 30 393.3000 14559.1787 57 393.4000 5791.1133 22 393.5000 7000.5010 27 393.6000 8861.0996 34 393.7000 13000.9316 51 393.8000 7302.8477 28 395.6000 6884.2129 26 397.7000 6233.0039 24 401.4000 6558.6074 25 402.5000 7907.5415 30 406.4000 6581.8677 25 407.6000 5535.2793 21 408.7000 5651.5654 21 410.9000 6186.4873 23 411.5000 5535.2798 21 415.6000 5930.6558 22 419.5000 6674.8940 25 479.5000 6884.2124 26 738.5000 11210.1016 44 //