ACCESSION: MSBNK-Nihon_Univ-NU000030
RECORD_TITLE: 12alpha-Hydroxy-5beta-cholan-24-oic acid Methyl ester; EI-B; MS
DATE: 2016.01.19 (Created 2008.09.08, 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$NAME: 12alpha-Hydroxy-5beta-cholan-24-oic acid Methyl ester
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C₂₅H₄₂O₃
CH$EXACT_MASS: 390.31340
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(=O)OC)CCC1(C(C3([H])CC4O)([H])CCC(C3(C)2)([H])CCCC2)[H]
CH$IUPAC: InChI=1S/C25H42O3/c1-16(8-13-23(27)28-4)19-11-12-20-18-10-9-17-7-5-6-14-24(17,2)21(18)15-22(26)25(19,20)3/h16-22,26H,5-15H2,1-4H3/t16-,17+,18+,19-,20+,21+,22+,24+,25-/m1/s1
CH$LINK: LIPIDBANK BBA0015
CH$LINK: NIKKAJI J121.661I
CH$LINK: INCHIKEY FKEDTKXWEOKYFM-HFCBJCDPSA-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$SPLASH: splash10-0a4i-5981000000-baebeb8008678d11ebf9
PK$NUM_PEAK: 196
PK$PEAK: m/z int. rel.int.
  53.0 1.6 16
  54.1 0.7 7
  55.1 14.4 144
  56.1 1.5 15
  57.1 2.6 26
  58.1 3.1 31
  59.1 2.1 21
  65.1 0.7 7
  66.1 0.4 4
  67.1 10.7 107
  68.1 1.9 19
  69.1 7.0 70
  70.1 0.9 9
  71.1 1.9 19
  73.1 2.5 25
  74.1 1.8 18
  77.1 2.1 21
  78.1 0.6 6
  79.1 7.0 70
  80.1 1.8 18
  81.1 19.7 197
  82.1 2.8 28
  83.1 7.6 76
  84.1 3.5 35
  85.1 1.7 17
  87.1 1.6 16
  91.1 5.5 55
  92.1 1.3 13
  93.1 9.4 94
  94.1 3.9 39
  95.1 14.6 146
  96.1 2.5 25
  97.1 3.9 39
  98.1 1.4 14
  99.1 1.3 13
  101.1 0.9 9
  104.1 0.4 4
  105.1 7.8 78
  106.1 3.1 31
  107.1 10.7 107
  108.1 6.8 68
  109.1 15.5 155
  110.1 2.6 26
  111.1 2.6 26
  112.1 0.8 8
  113.1 0.7 7
  115.1 3.3 33
  116.1 0.7 7
  117.1 1.4 14
  118.1 0.8 8
  119.1 6.0 60
  120.1 3.7 37
  121.1 11.8 118
  122.1 4.9 49
  123.1 6.2 62
  124.1 1.9 19
  125.1 1.6 16
  126.1 0.5 5
  127.1 0.5 5
  128.1 0.7 7
  129.1 0.9 9
  130.1 0.5 5
  131.1 2.5 25
  132.1 1.0 10
  133.1 5.5 55
  134.1 3.1 31
  135.1 9.4 94
  136.1 1.9 19
  137.1 3.0 30
  138.1 0.8 8
  139.1 0.7 7
  141.1 1.2 12
  142.1 0.4 4
  143.1 1.0 10
  144.1 0.5 5
  145.1 3.1 31
  146.1 1.3 13
  147.1 14.1 141
  148.1 4.4 44
  149.1 10.8 108
  150.1 2.0 20
  151.1 1.6 16
  152.1 0.5 5
  153.1 0.5 5
  154.1 18.4 184
  155.1 3.1 31
  156.1 0.6 6
  157.1 0.8 8
  158.1 0.6 6
  159.1 2.9 29
  160.1 1.2 12
  161.1 12.6 126
  162.1 3.2 32
  163.1 4.7 47
  164.1 1.2 12
  165.1 1.1 11
  167.1 0.5 5
  168.1 0.4 4
  169.1 0.4 4
  171.1 0.9 9
  173.1 2.2 22
  174.1 0.8 8
  175.1 5.1 51
  176.2 2.1 21
  177.1 2.5 25
  178.1 0.6 6
  179.1 0.6 6
  181.1 0.5 5
  185.1 0.7 7
  187.2 2.1 21
  188.2 0.8 8
  189.2 4.1 41
  190.2 1.0 10
  191.2 1.1 11
  192.2 0.5 5
  193.2 2.1 21
  194.2 0.9 9
  195.1 3.6 36
  196.2 0.8 8
  197.1 0.5 5
  199.2 0.9 9
  200.1 0.5 5
  201.1 2.9 29
  202.2 1.3 13
  203.2 7.4 74
  204.2 2.1 21
  205.2 1.7 17
  206.2 0.4 4
  207.1 0.6 6
  208.1 4.8 48
  209.1 1.8 18
  211.1 0.5 5
  213.2 1.0 10
  214.2 0.6 6
  215.2 6.8 68
  216.2 3.6 36
  217.2 5.4 54
  218.2 2.5 25
  219.2 1.3 13
  220.2 0.5 5
  221.1 1.2 12
  222.1 0.5 5
  227.2 0.4 4
  228.2 0.5 5
  229.2 2.0 20
  230.2 3.1 31
  231.2 3.0 30
  232.2 0.8 8
  233.2 5.2 52
  234.2 1.8 18
  235.2 0.7 7
  237.2 0.5 5
  243.2 1.4 14
  244.2 1.0 10
  245.2 0.5 5
  247.2 0.6 6
  248.2 0.5 5
  249.2 0.9 9
  254.2 0.4 4
  255.2 6.2 62
  256.2 8.9 89
  257.2 100.0 999
  258.2 27.2 272
  259.2 3.2 32
  260.2 0.5 5
  261.2 0.7 7
  262.2 2.0 20
  263.2 1.6 16
  264.2 0.5 5
  265.2 0.4 4
  275.2 1.2 12
  276.2 0.6 6
  283.2 0.5 5
  285.2 1.4 14
  286.3 0.8 8
  287.2 0.4 4
  299.3 0.8 8
  315.3 0.8 8
  316.3 0.6 6
  325.3 0.5 5
  329.2 0.6 6
  341.3 0.5 5
  343.3 0.5 5
  355.3 0.6 6
  357.2 4.8 48
  358.3 1.6 16
  359.3 2.8 28
  360.3 0.8 8
  370.3 1.9 19
  371.3 0.8 8
  372.3 13.3 133
  373.3 3.9 39
  374.3 0.7 7
  375.3 0.4 4
  388.3 0.7 7
  390.4 0.5 5
//