ACCESSION: MSBNK-Nihon_Univ-NU000040
RECORD_TITLE: 7alpha-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$NAME: 7alpha-Hydroxy-5beta-cholan-24-oic acid Methyl ester
CH$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$LINK: CHEMSPIDER 10295382
CH$LINK: LIPIDBANK BBA0011
CH$LINK: INCHIKEY SLMFZEZJHJUPDN-IGANSQQNSA-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$SPLASH: splash10-0aw9-4963000000-32f2116c22eed4596cfc
PK$NUM_PEAK: 157
PK$PEAK: m/z int. rel.int.
  53.0 4.8 48
  55.1 43.1 431
  56.1 2.9 29
  57.1 5.3 53
  58.1 2.5 25
  59.0 5.5 55
  65.1 2.1 21
  67.1 33.7 337
  68.1 8.0 80
  69.1 20.3 203
  70.1 4.7 47
  71.1 2.8 28
  73.1 7.7 77
  74.1 4.5 45
  77.1 6.7 67
  79.1 23.2 232
  80.1 6.4 64
  81.1 49.7 497
  82.1 8.1 81
  83.1 17.9 179
  84.1 2.8 28
  85.1 6.6 66
  87.1 5.8 58
  91.1 18.2 182
  92.1 5.0 50
  93.1 31.8 318
  94.1 15.4 154
  95.1 56.5 564
  96.1 11.4 114
  97.1 10.3 103
  98.1 2.2 22
  99.1 3.0 30
  101.1 2.7 27
  105.1 25.2 252
  106.1 12.9 129
  107.1 30.0 300
  108.1 36.1 361
  109.1 47.5 475
  110.1 11.5 115
  111.1 7.6 76
  115.1 7.8 78
  117.1 4.4 44
  118.1 2.8 28
  119.1 25.7 257
  120.1 35.1 351
  121.1 43.9 439
  122.1 29.1 291
  123.1 19.9 199
  124.1 5.7 57
  125.1 9.9 99
  129.1 2.5 25
  131.1 8.0 80
  132.1 4.6 46
  133.1 26.6 266
  134.1 23.2 232
  135.1 32.9 329
  136.1 10.5 105
  137.1 8.0 80
  138.1 16.0 160
  139.1 8.4 84
  141.1 6.0 60
  143.1 3.9 39
  145.1 12.1 121
  146.1 5.3 53
  147.1 28.0 280
  148.1 19.1 191
  149.1 23.6 236
  150.1 10.7 107
  151.1 14.8 148
  152.1 11.1 111
  153.1 3.6 36
  154.1 5.8 58
  155.1 2.2 22
  157.1 2.5 25
  158.1 2.1 21
  159.1 11.0 110
  160.1 7.4 74
  161.1 23.3 233
  162.1 13.6 136
  163.1 13.0 130
  164.1 3.9 39
  165.1 6.4 64
  166.1 2.3 23
  173.1 7.6 76
  174.1 3.7 37
  175.1 13.5 135
  176.1 4.7 47
  177.1 5.1 51
  178.1 7.8 78
  179.1 2.4 24
  187.1 6.8 68
  188.1 2.9 29
  189.2 8.3 83
  190.2 2.6 26
  191.1 6.5 65
  199.1 3.5 35
  201.1 10.2 102
  202.2 5.9 59
  203.2 11.2 112
  204.2 4.3 43
  205.1 2.7 27
  208.1 4.5 45
  209.1 2.2 22
  213.2 3.1 31
  215.2 50.4 503
  216.2 16.2 162
  217.2 65.8 657
  218.2 25.5 255
  219.2 7.3 73
  220.2 2.2 22
  221.2 2.0 20
  229.2 6.2 62
  230.2 57.6 575
  231.2 20.3 203
  232.2 12.9 129
  233.2 15.1 151
  234.2 6.2 62
  235.2 2.4 24
  243.2 4.1 41
  244.2 2.5 25
  247.2 2.7 27
  248.2 35.4 354
  249.2 17.2 172
  250.2 13.4 134
  251.2 3.1 31
  255.2 2.9 29
  256.2 3.1 31
  257.2 79.1 790
  258.2 17.2 172
  259.2 2.9 29
  261.2 2.3 23
  262.2 10.1 101
  263.2 4.3 43
  264.2 5.4 54
  275.2 3.6 36
  276.2 8.5 85
  277.2 2.5 25
  278.2 2.5 25
  294.2 3.5 35
  313.3 3.3 33
  315.2 2.9 29
  317.3 3.2 32
  325.2 4.0 40
  328.3 14.7 147
  329.3 4.7 47
  341.3 12.0 120
  342.3 3.5 35
  357.2 28.1 281
  358.2 8.3 83
  359.3 15.9 159
  360.3 4.3 43
  372.3 100.0 999
  373.3 29.2 292
  374.3 28.8 288
  375.3 7.8 78
  390.3 9.5 95
  391.3 2.7 27
//