ACCESSION: MSBNK-Nihon_Univ-NU000041
RECORD_TITLE: 7beta-Hydroxy-5beta-cholan-24-oic acid Methyl ester; EI-B; MS
DATE: 2016.01.19 (Created 2008.09.25, 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$NAME: 7beta-Hydroxy-5beta-cholan-24-oic acid Methyl ester
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C₂₅H₄₂O₃
CH$EXACT_MASS: 390.31340
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(=O)OC)CCC1(C(C3([H])CC4)([H])C(O)CC(C3(C)2)([H])CCCC2)[H]
CH$IUPAC: InChI=1S/C25H42O3/c1-16(8-11-22(27)28-4)18-9-10-19-23-20(12-14-25(18,19)3)24(2)13-6-5-7-17(24)15-21(23)26/h16-21,23,26H,5-15H2,1-4H3/t16-,17+,18-,19+,20+,21+,23+,24+,25-/m1/s1
CH$LINK: CHEMSPIDER 10295383
CH$LINK: LIPIDBANK BBA0012
CH$LINK: INCHIKEY SLMFZEZJHJUPDN-VKFOQVEHSA-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$SPLASH: splash10-0avj-5952000000-01f8237316d2426a31a7
PK$NUM_PEAK: 161
PK$PEAK: m/z int. rel.int.
  53.0 4.8 48
  55.1 44.7 447
  56.1 3.1 31
  57.1 7.3 73
  58.1 2.3 23
  59.0 6.1 61
  65.1 2.3 23
  67.1 32.2 322
  68.1 7.8 78
  69.1 21.4 214
  70.1 6.4 64
  71.1 3.8 38
  73.1 8.6 86
  74.1 6.5 65
  77.1 6.4 64
  79.1 22.6 226
  80.1 7.5 75
  81.1 50.4 503
  82.1 8.6 86
  83.1 18.9 189
  84.1 3.6 36
  85.1 5.7 57
  87.1 6.6 66
  91.0 18.1 181
  92.0 5.3 53
  93.1 31.8 318
  94.1 19.3 193
  95.1 56.4 563
  96.1 13.8 138
  97.1 10.4 104
  98.1 2.6 26
  99.1 3.3 33
  101.1 2.5 25
  105.1 25.6 256
  106.1 15.8 158
  107.1 29.2 292
  108.1 21.8 218
  109.1 36.7 367
  110.1 16.1 161
  111.1 9.9 99
  112.1 2.5 25
  113.1 2.7 27
  115.1 8.8 88
  116.1 2.4 24
  117.1 4.1 41
  118.1 2.7 27
  119.1 23.5 235
  120.1 19.5 195
  121.1 31.4 314
  122.1 14.7 147
  123.1 17.2 172
  124.1 7.3 73
  125.1 11.9 119
  129.1 2.6 26
  131.1 7.0 70
  132.1 4.3 43
  133.1 22.4 224
  134.1 16.5 165
  135.1 28.6 286
  136.1 8.8 88
  137.1 9.1 91
  138.1 37.0 370
  139.1 18.7 187
  140.1 2.4 24
  141.1 6.5 65
  142.1 2.0 20
  143.1 3.3 33
  145.1 10.8 108
  146.1 4.4 44
  147.1 25.2 252
  148.1 22.3 223
  149.1 19.4 194
  150.1 4.9 49
  151.1 3.9 39
  152.1 17.0 170
  153.1 6.7 67
  154.1 11.2 112
  155.1 2.9 29
  157.1 2.3 23
  159.1 9.3 93
  160.1 6.1 61
  161.1 24.5 245
  162.1 17.6 176
  163.1 13.6 136
  164.1 3.1 31
  165.1 10.9 109
  166.1 3.1 31
  173.1 6.3 63
  174.1 2.7 27
  175.1 11.6 116
  176.1 5.7 57
  177.1 4.9 49
  178.1 17.0 170
  179.1 4.0 40
  187.1 6.2 62
  188.1 2.8 28
  189.2 9.6 96
  190.2 2.8 28
  191.1 9.9 99
  192.1 2.2 22
  195.1 4.4 44
  197.1 4.7 47
  198.1 2.2 22
  199.1 4.0 40
  201.1 9.3 93
  202.2 6.0 60
  203.2 11.2 112
  204.2 6.1 61
  205.1 4.3 43
  206.1 2.8 28
  208.1 20.7 207
  209.1 5.3 53
  210.1 2.2 22
  213.1 2.9 29
  215.2 30.6 306
  216.2 22.9 229
  217.2 44.0 440
  218.2 12.4 124
  219.2 3.9 39
  220.2 2.8 28
  221.1 2.7 27
  222.1 2.5 25
  229.2 7.1 71
  230.2 23.7 237
  231.2 10.4 104
  232.2 2.5 25
  233.2 11.2 112
  234.2 21.7 217
  235.2 5.0 50
  243.2 9.3 93
  244.2 4.9 49
  247.1 2.9 29
  248.2 32.4 324
  249.2 20.5 205
  250.2 17.3 173
  251.2 3.5 35
  255.2 2.2 22
  256.2 2.8 28
  257.2 50.7 506
  258.2 11.0 110
  261.2 2.5 25
  262.2 12.8 128
  263.2 5.2 52
  264.2 2.7 27
  275.2 5.3 53
  276.2 12.9 129
  277.2 3.7 37
  299.2 2.5 25
  315.2 2.3 23
  323.2 4.0 40
  325.2 2.3 23
  341.3 10.3 103
  342.2 2.8 28
  357.2 31.9 319
  358.2 9.3 93
  359.2 2.8 28
  372.3 100.0 999
  373.3 30.4 304
  374.3 5.2 52
  390.3 16.1 161
  391.3 4.6 46
//