ACCESSION: MSBNK-BGC_Munich-RP007602
RECORD_TITLE: 3-Ketocholanic Acid; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+
DATE: 2017.10.21
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 76

CH$NAME: 3-Ketocholanic Acid
CH$NAME: AC1LBW7M
CH$NAME: 4-(10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₄H₃₈O₃
CH$EXACT_MASS: 374.2821
CH$SMILES: CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C
CH$IUPAC: InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)
CH$LINK: CAS 1553-56-6
CH$LINK: PUBCHEM CID:543448
CH$LINK: INCHIKEY KIQFUORWRVZTHT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 473110

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.211 min
AC$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 375.2894
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$SPLASH: splash10-0a4i-0239000000-7b6f5991f67d487687b9
PK$NUM_PEAK: 187
PK$PEAK: m/z int. rel.int.
  68.1768 68 4
  69.0658 36 2
  81.0698 350 23
  83.295 38 2
  85.0654 158 10
  93.0707 128 8
  94.0731 68 4
  95.0443 50 3
  101.0605 100 6
  104.2348 54 3
  105.992 50 3
  106.0128 64 4
  107.0851 96 6
  108.0284 44 3
  109.0741 50 3
  110.1307 38 2
  111.077 74 5
  120.1509 66 4
  121.1022 200 13
  122.0247 38 2
  128.2144 40 2
  133.1015 128 8
  135.1169 168 11
  136.0185 38 2
  138.0788 36 2
  141.0661 42 2
  145.1011 70 4
  147.1168 376 25
  148.0063 60 4
  148.1199 74 5
  149.0973 68 4
  149.1324 266 18
  150.1394 46 3
  153.0915 76 5
  153.1264 56 3
  153.1384 76 5
  155.1057 58 3
  159.1175 102 6
  161.1325 986 67
  162.1378 112 7
  163.1118 118 8
  167.0255 80 5
  167.1057 122 8
  167.1397 40 2
  168.0191 38 2
  168.0896 80 5
  168.1762 62 4
  170.0458 48 3
  170.1081 50 3
  170.2974 58 3
  171.1014 58 3
  171.1971 46 3
  173.1328 198 13
  175.1481 780 53
  176.1536 38 2
  178.1115 36 2
  178.1304 48 3
  178.1683 46 3
  179.1082 60 4
  179.1436 48 3
  179.9937 48 3
  181.1231 342 23
  182.1261 66 4
  184.1413 36 2
  185.1329 84 5
  187.1453 150 10
  189.1632 388 26
  190.1685 42 2
  191.1435 98 6
  192.0179 48 3
  193.0152 74 5
  193.1224 38 2
  195.1381 564 38
  201.1632 286 19
  202.0654 42 2
  203.142 136 9
  203.1776 98 6
  205.1598 96 6
  206.1616 48 3
  207.0187 124 8
  207.1376 394 26
  208.1402 94 6
  209.1548 230 15
  210.127 96 6
  211.1449 78 5
  212.0628 72 4
  213.1267 60 4
  213.1631 86 5
  213.1815 60 4
  214.1917 38 2
  215.1784 336 22
  216.1855 46 3
  217.12 38 2
  217.1588 130 8
  217.1934 166 11
  218.0966 40 2
  219.1741 178 12
  220.1768 144 9
  221.1532 288 19
  221.9967 40 2
  222.16 46 3
  223.049 68 4
  223.0727 44 3
  223.1697 98 6
  224.1743 80 5
  225.1623 114 7
  227.18 48 3
  229.159 624 42
  229.196 228 15
  229.2772 42 2
  230.1628 72 4
  230.198 38 2
  231.1724 174 11
  232.1781 36 2
  233.1615 42 2
  235.1711 338 23
  236.0264 38 2
  236.0816 64 4
  236.1391 44 3
  236.1724 62 4
  237.1871 194 13
  238.1877 46 3
  238.1994 46 3
  239.1759 78 5
  240.0556 44 3
  243.1278 44 3
  243.1735 190 12
  243.2113 196 13
  244.2023 66 4
  244.216 108 7
  246.2082 86 5
  247.003 74 5
  247.1697 378 25
  248.1745 52 3
  249.1829 246 16
  251.1762 60 4
  253.0644 48 3
  257.1891 96 6
  257.2259 136 9
  261.1839 488 33
  262.1864 152 10
  262.2967 66 4
  264.014 42 2
  264.2026 80 5
  267.2085 60 4
  269.0729 36 2
  269.2 76 5
  269.2247 86 5
  270.2326 40 2
  270.3017 56 3
  271.2017 78 5
  275.2003 412 28
  279.1189 38 2
  283.2391 74 5
  284.1461 44 3
  285.1577 60 4
  291.0065 38 2
  291.2311 56 3
  292.2979 50 3
  293.0474 36 2
  295.241 38 2
  297.219 42 2
  297.257 80 5
  301.2117 42 2
  302.2191 68 4
  303.1457 36 2
  304.1357 120 8
  305.2548 106 7
  306.1863 64 4
  312.111 38 2
  316.1588 58 3
  321.2592 804 54
  322.2605 348 23
  323.2605 38 2
  328.1926 58 3
  338.2623 40 2
  339.2681 4326 295
  340.273 1074 73
  343.2175 70 4
  357.2786 14620 999
  358.2826 3736 255
  359.1726 50 3
  360.2686 36 2
  361.1659 50 3
  361.274 54 3
  372.2805 76 5
  375.2881 248 16
//