ACCESSION: MSBNK-Nihon_Univ-NU000036
RECORD_TITLE: 3alpha,7alpha-Dihydroxy-5beta-cholan-24-oic acid Methyl ester; EI-B; MS
DATE: 2016.01.19 (Created 2008.09.19, 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$NAME: 3alpha,7alpha-Dihydroxy-5beta-cholan-24-oic acid Methyl ester
CH$NAME: Chenodeoxycholic Acid Methyl ester
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C₂₅H₄₂O₄
CH$EXACT_MASS: 406.30831
CH$SMILES: C(C3(C)4)([H])(CC(O)CC4)CC(C(C3([H])2)(C(C1(C)CC2)([H])CCC1([H])C(C)CCC(=O)OC)[H])O
CH$IUPAC: InChI=1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21-,23+,24+,25-/m1/s1
CH$LINK: CHEMSPIDER 92461
CH$LINK: LIPIDBANK BBA0032
CH$LINK: NIKKAJI J21.482E
CH$LINK: PUBCHEM CID:102366
CH$LINK: INCHIKEY GRQROVWZGGDYSW-IFJDUOSNSA-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$SPLASH: splash10-0ab9-4953000000-e87318b95f39bde3db27
PK$NUM_PEAK: 199
PK$PEAK: m/z int. rel.int.
  53.0 5.5 55
  55.1 46.2 462
  56.1 3.0 30
  57.1 8.0 80
  58.1 2.4 24
  59.0 7.4 74
  65.1 2.4 24
  67.1 32.0 320
  68.1 7.8 78
  69.1 18.9 189
  70.1 4.7 47
  71.1 3.6 36
  73.1 10.8 108
  74.1 5.7 57
  77.1 8.5 85
  78.1 2.2 22
  79.1 29.2 292
  80.1 6.5 65
  81.1 47.9 479
  82.1 8.0 80
  83.1 18.7 187
  84.1 3.5 35
  85.1 12.5 125
  87.1 5.4 54
  91.1 24.5 245
  92.1 6.2 62
  93.1 45.4 454
  94.1 21.8 218
  95.1 47.8 478
  96.1 10.2 102
  97.1 9.7 97
  98.1 2.2 22
  99.1 4.9 49
  101.1 2.4 24
  103.1 2.9 29
  104.1 2.1 21
  105.1 33.3 333
  106.1 14.7 147
  107.1 38.2 382
  108.1 21.8 218
  109.1 34.1 341
  110.1 7.7 77
  111.1 7.8 78
  112.1 2.1 21
  115.1 10.8 108
  116.1 2.2 22
  117.1 8.3 83
  118.1 9.4 94
  119.1 30.9 309
  120.1 23.3 233
  121.1 29.5 295
  122.1 21.2 212
  123.1 15.0 150
  124.1 4.6 46
  125.1 6.5 65
  127.1 2.7 27
  128.1 2.0 20
  129.1 4.9 49
  130.1 2.6 26
  131.1 22.2 222
  132.1 14.0 140
  133.1 29.7 297
  134.1 14.6 146
  135.1 21.9 219
  136.1 7.3 73
  137.1 9.2 92
  138.1 8.9 89
  139.1 6.8 68
  140.1 14.4 144
  141.1 16.1 161
  142.1 3.7 37
  143.1 10.4 104
  144.1 4.6 46
  145.1 27.6 276
  146.1 15.7 157
  147.1 32.4 324
  148.1 23.4 234
  149.1 12.4 124
  150.1 4.3 43
  151.1 4.1 41
  152.1 5.3 53
  153.1 3.3 33
  154.1 7.6 76
  155.1 7.3 73
  156.1 2.6 26
  157.1 17.8 178
  158.1 11.2 112
  159.1 28.8 288
  160.1 13.8 138
  161.1 20.4 204
  162.1 17.7 177
  163.1 9.6 96
  164.1 3.1 31
  165.1 3.1 31
  169.1 4.5 45
  171.1 13.8 138
  172.1 7.4 74
  173.1 20.1 201
  174.1 15.4 154
  175.1 11.0 110
  176.1 3.9 39
  177.1 5.3 53
  178.1 3.3 33
  179.1 2.4 24
  181.1 2.6 26
  183.1 2.5 25
  185.1 11.9 119
  186.1 5.9 59
  187.1 11.5 115
  188.1 3.7 37
  189.2 5.7 57
  191.1 2.4 24
  192.2 2.6 26
  194.1 3.1 31
  195.1 3.0 30
  197.1 4.0 40
  198.1 2.0 20
  199.1 14.2 142
  200.2 10.0 100
  201.2 21.7 217
  202.2 8.9 89
  203.2 5.1 51
  205.1 2.0 20
  207.1 3.1 31
  208.1 6.6 66
  209.1 3.7 37
  211.1 4.6 46
  212.2 2.4 24
  213.1 57.5 574
  214.2 15.5 155
  215.2 17.2 172
  216.2 9.4 94
  217.2 9.9 99
  218.2 3.0 30
  219.2 2.8 28
  221.1 2.1 21
  227.2 7.4 74
  228.2 44.3 443
  229.2 27.2 272
  230.2 6.0 60
  231.2 12.8 128
  232.2 4.7 47
  233.2 3.2 32
  239.2 2.3 23
  241.2 4.8 48
  242.2 3.5 35
  243.2 2.8 28
  245.2 2.1 21
  246.2 29.9 299
  247.2 8.4 84
  248.2 6.5 65
  249.2 9.8 98
  250.2 7.1 71
  251.2 2.2 22
  253.2 3.3 33
  254.2 4.9 49
  255.2 73.6 735
  256.2 16.4 164
  257.2 4.4 44
  261.2 2.4 24
  262.2 8.3 83
  263.2 3.9 39
  264.2 22.2 222
  265.2 6.1 61
  271.2 7.6 76
  272.2 3.6 36
  273.2 61.8 617
  274.2 17.4 174
  275.2 6.2 62
  276.2 5.1 51
  281.2 2.2 22
  283.2 3.6 36
  288.2 2.0 20
  294.2 4.1 41
  297.2 3.3 33
  304.2 2.4 24
  313.2 3.4 34
  314.2 3.6 36
  315.3 6.1 61
  316.2 13.8 138
  317.3 3.4 34
  321.2 2.9 29
  323.2 5.0 50
  329.2 2.8 28
  339.3 16.0 160
  340.3 4.5 45
  341.2 2.1 21
  355.2 52.7 526
  356.2 15.3 153
  357.2 4.3 43
  370.2 100.0 999
  371.3 33.7 337
  372.3 6.5 65
  373.3 10.9 109
  374.3 3.2 32
  386.3 3.2 32
  388.3 33.6 336
  389.3 9.6 96
  406.3 4.0 40
//