ACCESSION: MSBNK-Nihon_Univ-NU000029
RECORD_TITLE: 3beta-Hydroxy-5beta-cholan-24-oic acid Methyl ester; EI-B; MS
DATE: 2016.01.19 (Created 2008.09.08, modified 2011.05.06)
AUTHORS: Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University. Koichi Metori, Chemical Analytical Center, College of Pharmacy, Nihon Univercity.
LICENSE: CC BY-NC-SA
PUBLICATION: Iida, T., Chang, F. C., Matsumoto, T., and Tamura, T. 1982. High Resolution Mass Spectra of Mono-, Di- and Trihydroxy Stereoisomers of Bile Acids. Biomed. Mass Spectrom. 9: 473-476. doi:10.1002/bms.1200091104
COMMENT: Mass spectral data were collected from the publications cited in LipidBank
COMMENT: [Analytical] Sample was directly injected

CH$NAME: 3beta-Hydroxy-5beta-cholan-24-oic acid Methyl ester
CH$NAME: Isolithocholic Acid Methyl ester
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C₂₅H₄₂O₃
CH$EXACT_MASS: 390.31340
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(=O)OC)CCC1(C(C3([H])CC4)([H])CCC(C3(C)2)([H])CC(O)CC2)[H]
CH$IUPAC: InChI=1S/C25H42O3/c1-16(5-10-23(27)28-4)20-8-9-21-19-7-6-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h16-22,26H,5-15H2,1-4H3/t16-,17-,18+,19+,20-,21+,22+,24+,25-/m1/s1
CH$LINK: LIPIDBANK BBA0004
CH$LINK: INCHIKEY YXZVCZUDUJEPPK-ARCWCCGYSA-N

AC$INSTRUMENT: JEOL GCmate
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_POTENTIAL 70 eV
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 200 C

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-05uv-4943000000-fe94ac4ce27c46ece825
PK$NUM_PEAK: 173
PK$PEAK: m/z int. rel.int.
  53.0 6.7 67
  54.1 2.3 23
  55.1 51.8 517
  56.1 3.4 34
  57.1 7.0 70
  58.1 2.2 22
  59.0 7.9 79
  65.1 2.9 29
  67.1 41.4 414
  68.1 13.9 139
  69.1 22.7 227
  70.1 3.0 30
  71.1 2.7 27
  73.1 11.0 110
  74.1 6.3 63
  77.1 10.1 101
  78.1 2.7 27
  79.1 38.5 385
  80.1 9.3 93
  81.1 65.3 652
  82.1 13.8 138
  83.1 18.8 188
  84.1 2.2 22
  85.1 9.2 92
  87.1 8.8 88
  91.1 28.2 282
  92.1 7.9 79
  93.1 54.4 543
  94.1 21.2 212
  95.1 60.3 602
  96.1 10.4 104
  97.1 11.3 113
  99.1 4.4 44
  101.1 4.5 45
  104.1 2.2 22
  105.1 34.7 347
  106.1 21.5 215
  107.1 67.7 676
  108.1 58.2 581
  109.1 45.7 457
  110.1 14.4 144
  111.1 10.3 103
  115.1 9.9 99
  117.1 5.6 56
  118.1 4.2 42
  119.1 26.9 269
  120.1 21.1 211
  121.1 45.3 453
  122.1 35.5 355
  123.1 23.6 236
  124.1 35.8 358
  125.1 9.3 93
  128.1 4.0 40
  129.1 3.4 34
  131.1 10.2 102
  132.1 3.9 39
  133.1 29.1 291
  134.1 19.4 194
  135.1 38.0 380
  136.1 15.1 151
  137.1 11.6 116
  138.1 5.5 55
  141.1 4.7 47
  142.1 2.2 22
  143.1 3.7 37
  145.1 26.7 267
  146.1 7.4 74
  147.1 39.6 396
  148.1 31.0 310
  149.1 72.0 719
  150.1 11.0 110
  151.1 4.6 46
  154.1 11.1 111
  155.1 3.2 32
  156.1 2.2 22
  157.1 3.3 33
  158.1 4.0 40
  159.1 15.7 157
  160.1 11.8 118
  161.1 28.1 281
  162.1 16.3 163
  163.1 15.1 151
  164.1 5.6 56
  165.1 22.1 221
  166.1 24.4 244
  167.1 18.4 184
  168.1 2.3 23
  171.1 2.3 23
  173.1 13.1 131
  174.1 6.6 66
  175.1 21.3 213
  176.1 8.9 89
  177.1 9.2 92
  178.1 11.2 112
  179.1 6.6 66
  185.1 2.1 21
  187.1 8.4 84
  188.1 4.4 44
  189.2 8.5 85
  190.2 9.2 92
  191.1 9.7 97
  192.2 2.7 27
  199.1 3.2 32
  201.2 15.1 151
  202.2 4.6 46
  203.2 7.9 79
  204.2 2.9 29
  205.1 2.8 28
  206.2 2.3 23
  208.1 2.3 23
  210.1 2.1 21
  213.1 4.0 40
  214.1 2.4 24
  215.1 100.0 999
  216.2 51.1 510
  217.2 40.5 405
  218.2 12.0 120
  219.2 10.1 101
  220.2 2.5 25
  229.2 6.3 63
  230.2 16.5 165
  231.2 8.9 89
  232.2 4.7 47
  233.2 85.7 856
  234.2 38.3 383
  235.2 7.0 70
  248.2 39.2 392
  249.2 10.4 104
  257.2 12.6 126
  258.2 2.9 29
  262.2 3.9 39
  263.2 3.1 31
  264.2 15.1 151
  265.2 8.1 81
  266.2 2.1 21
  273.2 4.0 40
  278.2 5.4 54
  285.2 2.9 29
  289.2 2.7 27
  290.2 12.7 127
  291.2 4.5 45
  299.3 2.7 27
  303.2 2.1 21
  304.3 2.7 27
  315.3 2.5 25
  316.3 2.2 22
  317.3 4.4 44
  318.2 11.2 112
  319.2 6.5 65
  320.2 8.4 84
  321.2 2.2 22
  323.2 3.5 35
  325.2 7.3 73
  330.3 2.7 27
  331.3 2.5 25
  332.3 5.8 58
  333.2 9.9 99
  334.3 2.3 23
  341.3 13.5 135
  342.3 3.8 38
  343.3 3.3 33
  357.2 47.5 475
  358.3 15.0 150
  359.2 7.3 73
  372.3 88.8 887
  373.3 28.2 282
  374.3 5.0 50
  375.3 29.1 291
  376.3 7.9 79
  388.3 2.6 26
  390.3 77.2 771
  391.3 23.0 230
  392.3 3.9 39
//