ACCESSION: MSBNK-Nihon_Univ-NU000039
RECORD_TITLE: 3beta,7beta-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$NAME: 3beta,7beta-Dihydroxy-5beta-cholan-24-oic acid Methyl ester
CH$NAME: Isoursodeoxycholic 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 10295390
CH$LINK: LIPIDBANK BBA0035
CH$LINK: NIKKAJI J21.484A
CH$LINK: INCHIKEY GRQROVWZGGDYSW-LWNNJCQBSA-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$SPLASH: splash10-0a4i-4942000000-2cea8468f976e04bbf26
PK$NUM_PEAK: 240
PK$PEAK: m/z int. rel.int.
  53.0 7.7 77
  54.1 2.0 20
  55.1 63.0 629
  56.1 4.0 40
  57.1 11.5 115
  58.1 2.6 26
  59.0 9.9 99
  65.1 3.2 32
  66.1 2.1 21
  67.1 44.3 443
  68.1 12.3 123
  69.1 26.3 263
  70.1 8.3 83
  71.1 5.3 53
  73.1 13.8 138
  74.1 10.0 100
  77.1 11.2 112
  78.1 3.1 31
  79.1 39.8 398
  80.1 11.5 115
  81.0 2.9 29
  81.1 67.9 678
  82.1 14.1 141
  83.1 24.3 243
  84.1 6.0 60
  85.1 11.6 116
  87.1 8.4 84
  91.1 30.8 308
  92.1 8.9 89
  93.1 65.9 658
  94.1 45.1 451
  95.1 69.8 697
  96.1 14.1 141
  97.1 13.0 130
  98.1 3.7 37
  99.1 6.5 65
  101.1 3.4 34
  103.1 2.4 24
  104.1 2.8 28
  105.1 39.3 393
  106.1 20.1 201
  107.1 53.5 534
  108.1 49.4 494
  109.1 64.3 642
  110.1 20.3 203
  111.1 16.8 168
  112.1 4.2 42
  113.1 2.1 21
  114.1 3.4 34
  115.1 15.0 150
  116.1 3.7 37
  117.1 9.3 93
  118.1 9.8 98
  119.1 38.4 384
  120.1 27.6 276
  121.1 44.8 448
  122.1 27.8 278
  123.1 25.5 255
  124.1 15.2 152
  125.1 10.6 106
  126.1 5.6 56
  127.1 4.3 43
  128.1 3.0 30
  129.1 6.3 63
  130.1 2.8 28
  131.1 20.6 206
  132.1 10.7 107
  133.1 37.3 373
  134.1 21.8 218
  135.1 34.9 349
  136.1 11.6 116
  137.1 18.8 188
  138.1 45.1 451
  139.1 33.2 332
  140.1 13.7 137
  141.1 15.8 158
  142.1 4.6 46
  143.1 10.6 106
  144.1 4.8 48
  145.1 31.2 312
  146.1 14.3 143
  147.1 39.8 398
  148.1 29.0 290
  149.1 19.7 197
  150.1 8.4 84
  151.1 9.1 91
  152.1 22.1 221
  153.1 11.0 110
  154.1 22.2 222
  155.1 13.2 132
  156.1 6.8 68
  157.1 13.3 133
  158.1 8.6 86
  159.1 26.5 265
  160.1 14.4 144
  161.1 32.0 320
  162.1 14.8 148
  163.1 19.8 198
  164.1 7.3 73
  165.1 6.2 62
  166.1 2.1 21
  168.1 2.4 24
  169.1 3.4 34
  171.1 9.1 91
  172.1 4.8 48
  173.1 16.6 166
  174.1 7.3 73
  175.1 13.8 138
  176.1 8.7 87
  177.1 9.8 98
  178.1 11.0 110
  179.1 5.1 51
  181.1 5.8 58
  182.1 2.7 27
  183.1 2.4 24
  185.1 8.7 87
  186.1 4.1 41
  187.1 12.3 123
  188.1 4.9 49
  189.1 10.7 107
  190.1 4.2 42
  191.1 5.4 54
  192.2 4.7 47
  193.1 3.0 30
  194.1 18.0 180
  195.1 11.9 119
  196.1 3.7 37
  197.1 8.7 87
  198.1 2.9 29
  199.1 14.3 143
  200.1 4.9 49
  201.2 14.2 142
  202.2 6.3 63
  203.2 8.3 83
  204.2 2.9 29
  205.1 5.3 53
  206.2 2.2 22
  207.1 9.9 99
  208.1 26.2 262
  209.1 7.5 75
  210.1 4.0 40
  211.1 4.2 42
  212.1 2.2 22
  213.2 34.9 349
  214.2 13.4 134
  215.2 27.6 276
  216.2 12.4 124
  217.2 16.7 167
  218.2 7.4 74
  219.2 9.2 92
  220.2 5.6 56
  221.2 6.6 66
  222.2 4.9 49
  223.2 2.2 22
  227.2 7.2 72
  228.2 12.3 123
  229.2 13.3 133
  230.2 4.7 47
  231.2 19.6 196
  232.2 20.7 207
  233.2 22.5 225
  234.2 8.0 80
  235.2 4.1 41
  236.2 4.8 48
  237.2 2.2 22
  241.1 2.3 23
  241.2 4.6 46
  242.2 4.1 41
  243.2 3.7 37
  244.2 2.2 22
  245.2 5.7 57
  246.2 24.7 247
  247.2 9.2 92
  248.2 10.4 104
  249.2 21.5 215
  250.2 47.1 471
  251.2 10.2 102
  252.2 2.1 21
  253.2 2.7 27
  255.2 29.2 292
  256.2 6.8 68
  257.2 2.8 28
  259.2 5.8 58
  260.2 5.0 50
  261.2 3.8 38
  262.2 13.6 136
  263.2 7.2 72
  264.2 24.2 242
  265.2 6.2 62
  271.2 9.2 92
  272.2 4.6 46
  273.2 48.6 486
  274.2 13.9 139
  275.2 6.1 61
  276.2 8.2 82
  277.2 3.5 35
  283.2 3.5 35
  287.2 2.5 25
  288.2 4.0 40
  289.2 2.8 28
  290.2 2.9 29
  292.2 13.2 132
  293.2 3.4 34
  294.2 2.9 29
  297.2 2.9 29
  301.2 3.3 33
  302.2 2.6 26
  303.2 2.3 23
  304.2 3.4 34
  313.2 3.4 34
  314.3 2.6 26
  315.2 5.7 57
  316.2 8.3 83
  317.3 2.9 29
  318.2 4.9 49
  321.2 2.3 23
  323.2 3.2 32
  328.2 2.0 20
  329.3 5.0 50
  330.2 4.2 42
  331.2 3.3 33
  339.2 10.4 104
  340.3 2.9 29
  341.3 3.3 33
  355.2 19.1 191
  356.2 11.1 111
  357.3 11.8 118
  358.3 3.1 31
  370.3 36.7 367
  371.3 11.7 117
  372.3 3.0 30
  373.3 33.5 335
  374.3 12.0 120
  375.3 3.8 38
  386.3 3.0 30
  388.3 100.0 999
  389.3 33.4 334
  390.3 5.8 58
  406.3 12.6 126
  407.3 3.6 36
//