ACCESSION: MSBNK-BGC_Munich-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
//