ACCESSION: MSBNK-Nihon_Univ-NU000028
RECORD_TITLE: 3alpha-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$NAME: 3alpha-Hydroxy-5beta-cholan-24-oic acid Methyl ester
CH$NAME: Lithocholic 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: CHEMSPIDER 553235 433364 83844
CH$LINK: LIPIDBANK BBA0003
CH$LINK: NIKKAJI J21.487F
CH$LINK: INCHIKEY YXZVCZUDUJEPPK-ULCLHEGSSA-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$SPLASH: splash10-0600-4964000000-5b2431e1111136995c07
PK$NUM_PEAK: 134
PK$PEAK: m/z int. rel.int.
  53.0 3.3 33
  55.1 23.6 236
  56.1 2.4 24
  57.1 4.9 49
  58.1 3.3 33
  59.0 3.7 37
  67.1 18.8 188
  68.1 6.4 64
  69.1 10.7 107
  71.1 2.2 22
  73.1 5.0 50
  74.1 3.1 31
  77.1 5.3 53
  79.1 17.9 179
  80.1 4.3 43
  81.1 29.1 291
  82.1 6.1 61
  83.1 9.4 94
  85.1 4.2 42
  87.0 4.0 40
  91.0 14.7 147
  92.0 4.3 43
  93.1 24.2 242
  94.1 11.2 112
  95.1 26.2 262
  96.1 4.2 42
  97.1 5.7 57
  99.1 2.2 22
  101.0 2.3 23
  105.1 21.5 215
  106.1 12.7 127
  107.1 26.6 266
  108.1 15.0 150
  109.1 17.0 170
  110.1 4.3 43
  111.1 4.4 44
  115.1 5.3 53
  117.1 3.6 36
  118.1 3.0 30
  119.1 15.7 157
  120.1 11.4 114
  121.1 19.2 192
  122.1 10.5 105
  123.1 9.6 96
  124.1 5.0 50
  125.1 2.7 27
  129.1 2.2 22
  131.1 6.6 66
  132.1 2.7 27
  133.1 15.0 150
  134.1 9.7 97
  135.1 17.5 175
  136.1 5.4 54
  137.1 3.8 38
  141.1 2.5 25
  143.1 2.7 27
  145.1 13.6 136
  146.1 4.1 41
  147.1 19.8 198
  148.1 9.4 94
  149.1 18.7 187
  150.1 3.3 33
  151.1 2.2 22
  154.1 8.8 88
  155.1 2.3 23
  157.1 2.4 24
  158.1 2.2 22
  159.1 11.7 117
  160.1 7.8 78
  161.1 20.5 205
  162.1 17.4 174
  163.1 7.4 74
  165.1 16.9 169
  166.1 5.6 56
  167.1 2.1 21
  173.1 9.8 98
  174.1 7.2 72
  175.1 14.8 148
  176.1 9.6 96
  177.1 4.3 43
  187.1 6.6 66
  188.1 4.8 48
  189.1 5.7 57
  199.1 2.7 27
  201.1 12.4 124
  202.1 4.7 47
  203.1 8.0 80
  208.1 2.3 23
  213.1 4.0 40
  214.2 2.9 29
  215.1 90.2 901
  216.2 41.4 414
  217.2 19.5 195
  218.2 8.8 88
  219.2 3.1 31
  229.2 7.6 76
  230.2 27.5 275
  231.2 10.2 102
  232.2 2.8 28
  233.2 7.9 79
  234.2 4.6 46
  246.2 2.0 20
  248.2 10.9 109
  249.2 3.6 36
  255.2 4.1 41
  256.2 2.2 22
  257.2 29.5 295
  258.2 6.6 66
  262.2 5.3 53
  263.2 3.2 32
  264.2 3.4 34
  273.2 5.3 53
  276.2 2.1 21
  285.2 3.0 30
  315.2 2.9 29
  316.2 3.2 32
  317.2 4.7 47
  318.2 13.3 133
  319.2 3.2 32
  323.2 5.1 51
  325.2 4.0 40
  330.2 3.8 38
  331.2 2.7 27
  341.2 7.8 78
  342.2 2.3 23
  356.2 2.3 23
  357.2 24.7 247
  358.2 7.8 78
  359.2 2.4 24
  372.2 100.0 999
  373.3 35.5 355
  374.2 6.6 66
  388.3 3.4 34
  390.3 5.5 55
//