ACCESSION: MSBNK-Nihon_Univ-NU000037
RECORD_TITLE: 3beta,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$NAME: 3beta,7alpha-Dihydroxy-5beta-cholan-24-oic acid Methyl ester
CH$NAME: Isochenodeoxycholic 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: LIPIDBANK BBA0034
CH$LINK: NIKKAJI J21.485J
CH$LINK: INCHIKEY GRQROVWZGGDYSW-AMRVJQGXSA-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$SPLASH: splash10-0abi-4952000000-72bbab32a521020dbfdb
PK$NUM_PEAK: 219
PK$PEAK: m/z int. rel.int.
  53.0 6.8 68
  55.1 55.7 556
  56.1 3.7 37
  57.1 9.8 98
  58.1 3.2 32
  59.0 8.9 89
  65.1 3.0 30
  67.1 38.3 383
  68.1 9.3 93
  69.1 22.2 222
  70.1 5.9 59
  71.1 4.5 45
  73.1 12.7 127
  74.1 6.9 69
  77.1 10.4 104
  78.1 2.8 28
  79.1 35.5 355
  80.1 8.4 84
  81.1 56.4 563
  82.1 9.9 99
  83.1 21.4 214
  84.1 4.3 43
  85.1 12.7 127
  87.1 6.5 65
  91.1 29.7 297
  92.1 7.7 77
  93.1 55.2 551
  94.1 27.0 270
  95.1 55.5 554
  96.1 10.3 103
  97.1 11.2 112
  98.1 3.0 30
  99.1 5.8 58
  101.1 3.1 31
  103.1 2.4 24
  104.1 2.4 24
  105.1 38.2 382
  106.1 16.9 169
  107.1 53.0 529
  108.1 42.6 426
  109.1 53.9 538
  110.1 15.3 153
  111.1 12.6 126
  112.1 3.0 30
  114.1 2.9 29
  115.1 13.7 137
  116.1 2.9 29
  117.1 9.4 94
  118.1 10.9 109
  119.1 40.6 406
  120.1 42.4 424
  121.1 48.4 484
  122.1 35.7 357
  123.1 23.7 237
  124.1 13.4 134
  125.1 8.9 89
  126.1 2.8 28
  127.1 3.4 34
  128.1 2.6 26
  129.1 6.0 60
  130.1 3.0 30
  131.1 22.0 220
  132.1 14.0 140
  133.1 37.9 379
  134.1 22.4 224
  135.1 31.7 317
  136.1 10.9 109
  137.1 15.5 155
  138.1 19.5 195
  139.1 11.6 116
  140.1 7.8 78
  141.1 14.7 147
  142.1 3.8 38
  143.1 11.7 117
  144.1 5.1 51
  145.1 28.1 281
  146.1 16.3 163
  147.1 44.3 443
  148.1 20.4 204
  149.1 14.9 149
  150.1 6.9 69
  151.1 6.5 65
  152.1 11.5 115
  153.1 6.7 67
  154.1 11.8 118
  155.1 12.7 127
  156.1 7.9 79
  157.1 14.1 141
  158.1 8.1 81
  159.1 25.1 251
  160.1 13.2 132
  161.1 28.4 284
  162.1 13.1 131
  163.1 11.8 118
  164.1 5.4 54
  165.1 3.9 39
  169.1 3.7 37
  171.1 10.7 107
  172.1 5.3 53
  173.1 16.8 168
  174.1 7.5 75
  175.1 12.9 129
  176.1 7.4 74
  177.1 7.6 76
  178.1 5.1 51
  179.1 3.0 30
  181.1 4.1 41
  183.1 2.5 25
  185.1 9.8 98
  186.1 5.0 50
  187.1 11.0 110
  188.2 4.3 43
  189.2 9.3 93
  190.1 3.2 32
  191.1 3.2 32
  192.1 2.5 25
  194.1 7.9 79
  195.1 4.2 42
  197.1 4.8 48
  198.1 2.3 23
  199.1 13.3 133
  200.1 6.2 62
  201.2 15.0 150
  202.2 5.1 51
  203.2 6.1 61
  205.1 2.9 29
  207.1 7.1 71
  208.1 8.8 88
  209.1 4.7 47
  211.1 5.6 56
  212.1 2.7 27
  213.2 47.7 477
  214.2 11.4 114
  215.2 16.8 168
  216.2 8.3 83
  217.1 14.1 141
  218.2 5.4 54
  219.2 4.7 47
  220.2 2.8 28
  221.2 3.4 34
  222.2 2.2 22
  227.2 6.4 64
  228.2 27.9 279
  229.2 19.6 196
  230.2 5.7 57
  231.2 22.6 226
  232.2 7.0 70
  233.2 10.3 103
  234.2 5.0 50
  235.2 3.1 31
  236.2 2.5 25
  241.2 3.1 31
  243.2 2.9 29
  244.2 2.4 24
  245.2 4.0 40
  246.2 41.2 412
  247.2 14.2 142
  248.2 9.5 95
  249.2 24.5 245
  250.2 22.2 222
  251.2 5.4 54
  253.2 3.2 32
  255.2 25.0 250
  256.2 5.9 59
  257.2 3.5 35
  261.2 3.3 33
  262.2 15.8 158
  263.2 7.4 74
  264.2 27.1 271
  265.2 6.7 67
  271.2 10.0 100
  272.2 5.2 52
  273.2 94.1 940
  274.2 23.2 232
  275.2 6.3 63
  276.2 8.5 85
  277.2 3.2 32
  288.2 3.0 30
  289.2 2.9 29
  290.2 2.3 23
  292.2 9.9 99
  293.2 2.6 26
  294.2 5.8 58
  295.2 2.0 20
  297.2 2.2 22
  304.2 2.3 23
  313.2 2.6 26
  314.2 2.1 21
  315.2 4.7 47
  316.2 8.9 89
  317.3 3.5 35
  318.2 4.0 40
  323.2 3.4 34
  328.2 2.6 26
  329.3 3.9 39
  330.3 3.4 34
  331.3 4.1 41
  333.3 3.6 36
  339.3 7.5 75
  340.3 2.2 22
  341.2 2.3 23
  353.2 2.1 21
  355.2 25.6 256
  356.2 9.6 96
  357.2 13.6 136
  358.2 3.6 36
  370.3 46.0 460
  371.3 14.8 148
  372.3 4.1 41
  373.3 31.3 313
  374.3 9.0 90
  386.3 5.7 57
  387.3 2.4 24
  388.3 100.0 999
  389.3 31.0 310
  390.3 5.5 55
  404.2 5.0 50
  406.3 7.3 73
  407.3 2.1 21
//