MassBank Record: RP010703



 delta4-Dafachronic acid; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP010703
RECORD_TITLE: delta4-Dafachronic acid; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.22
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 107

CH$NAME: delta4-Dafachronic acid CH$NAME: 3-Oxocholest-4-en-26-oic acid CH$NAME: (6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C27H42O3 CH$EXACT_MASS: 414.3134 CH$SMILES: C[C@H](CCCC(C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C CH$IUPAC: InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h16-18,21-24H,5-15H2,1-4H3,(H,29,30)/t17-,18?,21+,22-,23+,24+,26+,27-/m1/s1 CH$LINK: CHEBI 78686 CH$LINK: PUBCHEM CID:22216313 CH$LINK: INCHIKEY PSXQJZDFWDKBIP-NNWQCNCGSA-N CH$LINK: CHEMSPIDER 20045556
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 6.662 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 88.075 MS$FOCUSED_ION: PRECURSOR_M/Z 415.3207 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-052b-9610000000-987acac7b5a5b7686f2b PK$NUM_PEAK: 203 PK$PEAK: m/z int. rel.int. 59.0488 88 1 65.0382 288 4 67.0537 5052 70 69.0328 634 8 69.0693 7438 103 71.0487 346 4 73.0655 86 1 77.0383 592 8 79.0538 9460 131 80.0576 492 6 81.0694 18898 262 82.0412 148 2 82.0525 72 1 82.0733 1198 16 83.0488 7792 108 83.0851 2104 29 84.0525 334 4 85.0646 502 6 87.08 122 1 91.0538 1768 24 92.0579 188 2 93.0697 3470 48 95.0852 9802 136 96.0885 754 10 97.0646 71828 999 98.0679 4440 61 99.0439 270 3 101.0605 178 2 105.0702 1710 23 106.0728 212 2 107.049 360 5 107.0857 3632 50 108.0885 358 4 109.0645 53944 750 110.0681 3926 54 110.104 214 2 111.08 188 2 111.1159 230 3 113.0587 162 2 117.07 184 2 120.0689 80 1 120.0882 126 1 121.0646 278 3 121.101 1422 19 122.1055 312 4 123.0801 3158 43 123.1168 1444 20 124.0849 94 1 124.1204 160 2 125.0973 242 3 131.0851 508 7 133.1004 692 9 134.1048 106 1 135.0806 176 2 135.1178 470 6 137.0955 86 1 137.1326 254 3 141.09 82 1 143.0854 310 4 144.0887 80 1 145.0998 916 12 145.1948 112 1 146.3171 94 1 147.081 92 1 147.1027 74 1 147.1161 1180 16 148.1193 214 2 149.0957 402 5 149.1319 894 12 153.242 82 1 156.0881 72 1 157.1011 944 13 158.1086 102 1 159.1165 1852 25 160.1208 256 3 161.0949 392 5 161.1324 1494 20 163.1113 1120 15 163.148 708 9 164.1141 118 1 165.1249 120 1 169.1011 364 5 170.1073 88 1 171.1166 904 12 172.1202 154 2 173.0937 88 1 173.132 1676 23 175.1111 334 4 175.1477 1300 18 177.0789 82 1 177.1271 1486 20 177.1625 496 6 178.1311 208 2 179.083 90 1 179.1438 76 1 181.1009 88 1 183.1171 576 8 184.1211 104 1 185.1321 1718 23 186.1356 266 3 187.1129 182 2 187.1474 1458 20 188.1523 194 2 189.1273 222 3 189.1635 806 11 190.1658 190 2 191.142 514 7 191.1806 238 3 193.1592 120 1 193.1932 196 2 195.1166 226 3 195.1393 116 1 197.1324 378 5 197.2141 94 1 199.148 1286 17 200.1508 298 4 201.126 286 3 201.1631 758 10 203.1425 632 8 203.179 312 4 204.1467 166 2 205.1589 170 2 205.1936 192 2 207.1741 98 1 209.1324 140 1 211.1477 862 11 212.154 224 3 213.1641 1410 19 214.1674 294 4 215.1023 94 1 215.1448 204 2 215.1794 970 13 216.1825 94 1 217.158 518 7 219.1739 302 4 219.2116 194 2 221.1858 76 1 223.1687 96 1 225.1625 590 8 227.1399 74 1 227.1796 754 10 228.1839 236 3 229.1581 574 7 229.1931 264 3 230.1644 176 2 231.1742 256 3 232.1777 74 1 233.1915 86 1 237.1868 182 2 239.1795 606 8 240.1851 162 2 241.1954 648 9 243.1743 154 2 243.2122 200 2 245.1896 148 2 245.2255 106 1 247.2443 120 1 249.179 96 1 251.1782 242 3 253.1949 1664 23 254.1987 372 5 255.169 78 1 255.2099 482 6 257.1901 518 7 265.1576 114 1 265.1904 94 1 267.2067 236 3 269.1875 160 2 269.2288 102 1 270.2332 76 1 271.2054 870 12 272.2104 338 4 273.2206 72 1 273.2568 266 3 280.2169 76 1 281.2269 364 5 282.2343 98 1 295.24 360 5 296.2194 82 1 297.2237 220 3 299.2353 264 3 299.2739 74 1 300.2434 108 1 301.255 78 1 309.264 76 1 310.2661 76 1 311.2749 428 5 312.2749 96 1 331.0766 72 1 339.2712 86 1 341.2403 114 1 345.2105 82 1 345.2763 100 1 351.2679 104 1 351.305 706 9 352.3099 252 3 361.279 76 1 369.3157 682 9 370.3201 340 4 379.2995 530 7 380.3073 122 1 397.3125 782 10 398.3141 342 4 //