ACCESSION: MSBNK-BGC_Munich-RP007603
RECORD_TITLE: 3-Ketocholanic Acid; LC-ESI-QTOF; MS2; CE: 40; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.211 min
AC$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$SPLASH: splash10-015a-9820000000-eaf9b02ee8384ba86a15
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
  55.0537 164 78
  60.0802 46 21
  67.0537 1968 938
  71.049 80 38
  71.0851 44 20
  77.038 68 32
  79.0537 686 327
  80.058 110 52
  81.0696 2094 999
  83.0494 230 109
  83.0851 276 131
  85.0514 60 28
  85.0643 350 166
  91.0538 232 110
  92.0586 68 32
  93.0695 1166 556
  95.0854 1310 624
  97.1006 82 39
  99.0444 130 62
  101.0338 74 35
  101.0601 78 37
  106.0741 190 90
  107.0854 658 313
  109.0647 56 26
  109.1009 438 208
  115.075 56 26
  117.066 36 17
  119.0848 522 249
  121.1006 192 91
  133.101 188 89
  135.1175 320 152
  136.0184 58 27
  136.1197 122 58
  143.0843 70 33
  145.1002 198 94
  147.1171 626 298
  148.1207 154 73
  149.1314 486 231
  151.1132 80 38
  156.0948 46 21
  156.102 58 27
  157.1008 70 33
  159.1163 388 185
  160.1217 52 24
  161.095 50 23
  161.1322 1000 477
  162.0065 44 20
  162.1371 84 40
  163.1125 74 35
  163.1476 122 58
  169.1009 168 80
  170.1064 70 33
  171.1155 144 68
  173.1318 208 99
  175.1094 36 17
  175.1484 362 172
  177.0916 46 21
  177.1275 234 111
  178.0962 52 24
  178.1323 38 18
  179.1058 62 29
  183.008 42 20
  183.1159 136 64
  185.1337 186 88
  188.1516 48 22
  189.0058 38 18
  189.1228 68 32
  189.162 56 26
  191.1445 44 20
  193.1202 40 19
  195.1399 44 20
  199.1438 36 17
  201.1255 56 26
  201.163 430 205
  202.1661 42 20
  203.141 42 20
  204.1855 38 18
  205.1583 82 39
  210.1575 56 26
  211.1464 136 64
  213.1642 176 83
  215.14 94 44
  215.18 200 95
  216.1833 78 37
  220.1825 40 19
  221.154 36 17
  225.1627 100 47
  227.1774 114 54
  229.1914 52 24
  239.1813 96 45
  241.1954 74 35
  241.2376 48 22
  243.2097 96 45
  257.2274 36 17
  261.1818 50 23
  265.1964 116 55
  269.2141 38 18
  269.2271 118 56
  270.2333 48 22
  275.2021 48 22
  279.2123 76 36
  289.2126 42 20
  297.0773 50 23
  297.2158 60 28
  299.234 74 35
  301.2225 66 31
  316.2345 50 23
  319.2449 50 23
  321.2552 96 45
  322.2599 60 28
  338.0117 40 19
  358.2853 98 46
//