ACCESSION: MSBNK-BGC_Munich-RP007503
RECORD_TITLE: Lithocholenic 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 75

CH$NAME: Lithocholenic Acid
CH$NAME: AC1N11MC
CH$NAME: 4-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₄H₃₈O₃
CH$EXACT_MASS: 374.2821
CH$SMILES: CC(CCC(=O)O)C1CCC2C1(C=CC3C2CCC4C3(CCC(C4)O)C)C
CH$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/h11,13,15-21,25H,4-10,12,14H2,1-3H3,(H,26,27)
CH$LINK: PUBCHEM CID:3972785
CH$LINK: INCHIKEY FEGCPHIPSRBREU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3192746

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$CHROMATOGRAPHY: RETENTION_TIME 5.860 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 88.0748
MS$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$SPLASH: splash10-003v-6930000000-0f2cc04816f7a5232799
PK$NUM_PEAK: 143
PK$PEAK: m/z int. rel.int.
  52.0888 46 19
  56.1775 76 32
  59.0486 80 34
  61.0883 56 23
  65.0384 48 20
  67.0295 64 27
  71.0485 188 80
  79.0538 764 326
  80.0578 72 30
  81.0693 2338 999
  83.049 132 56
  83.0848 418 178
  85.0643 208 88
  85.0758 52 22
  88.2404 54 23
  91.0388 46 19
  91.0539 572 244
  93.0694 982 419
  94.0736 42 17
  95.085 1456 622
  97.0645 112 47
  99.0223 48 20
  105.0697 466 199
  107.0585 58 24
  107.0855 546 233
  108.0882 66 28
  109.0638 90 38
  109.1009 394 168
  110.1043 90 38
  114.198 72 30
  116.084 50 21
  117.067 40 17
  119.0857 118 50
  121.101 514 219
  123.0768 64 27
  123.1177 54 23
  133.1006 242 103
  133.2731 46 19
  134.104 126 53
  135.117 396 169
  135.2306 56 23
  136.1196 62 26
  138.1408 52 22
  143.0848 52 22
  145.1011 344 146
  146.1055 76 32
  147.1169 826 352
  149.1324 378 161
  151.9885 54 23
  155.0326 36 15
  155.0851 66 28
  156.0089 68 29
  156.0452 92 39
  157.1021 112 47
  159.1166 546 233
  160.1245 58 24
  161.1322 798 340
  162.1357 72 30
  163.1126 298 127
  164.1506 62 26
  169.0998 114 48
  170.223 50 21
  171.1158 86 36
  173.1327 288 123
  175.1105 104 44
  175.1477 588 251
  176.1154 58 24
  176.1508 178 76
  176.2351 42 17
  177.1265 152 64
  177.1623 66 28
  178.1317 48 20
  178.166 38 16
  181.1221 140 59
  183.0928 56 23
  183.1169 44 18
  185.1321 130 55
  186.1377 180 76
  187.1472 250 106
  188.1505 42 17
  189.1233 56 23
  189.1644 218 93
  191.1043 52 22
  191.1417 112 47
  195.1169 56 23
  196.1229 52 22
  197.1314 94 40
  199.0244 88 37
  199.0844 56 23
  199.1476 96 41
  201.1218 50 21
  201.1622 292 124
  201.277 58 24
  202.1691 110 47
  203.1798 154 65
  207.1372 62 26
  209.1507 66 28
  211.148 86 36
  213.1623 70 29
  214.1665 158 67
  215.1798 374 159
  216.1875 72 30
  217.158 44 18
  217.1961 100 42
  218.2018 62 26
  219.1747 52 22
  220.0635 40 17
  221.1542 148 63
  222.1488 46 19
  225.1647 96 41
  229.1934 76 32
  233.149 116 49
  235.1485 54 23
  235.1693 68 29
  238.19 64 27
  241.192 94 40
  243.1682 38 16
  243.2103 168 71
  245.2239 52 22
  246.1852 64 27
  247.1672 216 92
  249.1717 42 17
  249.185 44 18
  250.191 40 17
  257.1901 46 19
  261.1858 100 42
  263.2028 64 27
  273.1812 70 29
  275.1968 74 31
  276.2048 46 19
  279.2104 68 29
  284.2462 40 17
  287.203 80 34
  295.2384 64 27
  298.2591 42 17
  313.2495 46 19
  321.2512 40 17
  339.2644 50 21
  341.2407 78 33
  355.9959 48 20
  357.277 278 118
  358.281 80 34
  360.2646 62 26
//