ACCESSION: MSBNK-Nihon_Univ-NU000031
RECORD_TITLE: 12beta-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$NAME: 12beta-Hydroxy-5beta-cholan-24-oic acid Methyl ester
CH$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$LINK: LIPIDBANK BBA0016
CH$LINK: INCHIKEY FKEDTKXWEOKYFM-VPXJZYEMSA-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$SPLASH: splash10-0a4i-5981000000-73f6b083804d02a60281
PK$NUM_PEAK: 200
PK$PEAK: m/z int. rel.int.
  53.0 1.6 16
  54.1 0.7 7
  55.1 14.1 141
  56.1 1.4 14
  57.1 2.4 24
  58.1 3.4 34
  59.0 2.0 20
  60.1 0.4 4
  65.1 0.8 8
  66.1 0.5 5
  67.1 10.6 106
  68.1 1.8 18
  69.1 6.8 68
  70.1 0.9 9
  71.1 1.7 17
  73.1 2.5 25
  74.1 1.6 16
  77.1 2.1 21
  78.1 0.6 6
  79.1 6.8 68
  80.1 1.8 18
  81.1 19.4 194
  82.1 2.7 27
  83.1 7.1 71
  84.1 2.8 28
  85.1 1.4 14
  87.1 1.4 14
  91.1 5.3 53
  92.1 1.3 13
  93.1 9.4 94
  94.1 3.9 39
  95.1 14.4 144
  96.1 2.4 24
  97.1 3.6 36
  98.1 1.3 13
  99.1 1.1 11
  100.1 0.3 3
  101.0 0.7 7
  103.0 0.4 4
  104.1 0.4 4
  105.1 7.3 73
  106.1 2.6 26
  107.1 10.7 107
  108.1 6.8 68
  109.1 15.0 150
  110.1 2.5 25
  111.1 2.3 23
  112.1 1.0 10
  113.1 0.6 6
  114.1 0.3 3
  115.1 3.5 35
  116.1 0.8 8
  117.1 1.4 14
  118.1 0.6 6
  119.1 5.5 55
  120.1 3.3 33
  121.1 11.4 114
  122.1 4.5 45
  123.1 5.4 54
  124.1 1.9 19
  125.1 1.7 17
  126.1 0.5 5
  127.1 0.4 4
  128.1 0.6 6
  129.1 1.3 13
  130.1 0.5 5
  131.1 2.0 20
  132.1 0.8 8
  133.1 4.9 49
  134.1 2.4 24
  135.1 8.7 87
  136.1 1.7 17
  137.1 2.5 25
  138.1 0.8 8
  139.1 0.8 8
  141.1 0.8 8
  142.1 0.4 4
  143.1 0.8 8
  144.1 0.4 4
  145.1 2.5 25
  146.1 1.1 11
  147.1 9.5 95
  148.1 4.3 43
  149.1 14.4 144
  150.1 2.4 24
  151.1 1.7 17
  152.1 0.4 4
  153.1 0.6 6
  154.1 7.9 79
  155.1 1.5 15
  156.1 0.4 4
  157.1 0.7 7
  158.1 0.4 4
  159.1 2.1 21
  160.1 0.9 9
  161.1 9.0 90
  162.1 2.8 28
  163.1 6.2 62
  164.1 1.3 13
  165.1 1.0 10
  167.1 0.5 5
  168.1 1.1 11
  169.1 0.4 4
  171.1 0.7 7
  173.1 1.6 16
  174.1 0.6 6
  175.1 4.8 48
  176.1 2.1 21
  177.1 2.1 21
  178.1 0.5 5
  179.1 0.5 5
  181.1 0.4 4
  185.1 0.5 5
  187.1 2.0 20
  188.1 0.7 7
  189.2 5.8 58
  190.2 1.3 13
  191.1 1.0 10
  192.1 0.4 4
  193.1 2.6 26
  194.1 1.1 11
  195.1 4.5 45
  196.1 1.0 10
  197.1 0.4 4
  199.1 0.6 6
  201.1 2.8 28
  202.1 2.0 20
  203.2 7.3 73
  204.2 1.9 19
  205.2 1.5 15
  206.2 0.4 4
  207.1 0.4 4
  208.1 6.4 64
  209.1 1.6 16
  211.1 0.3 3
  213.1 0.5 5
  215.2 5.5 55
  216.2 2.9 29
  217.2 4.5 45
  218.2 2.2 22
  219.2 1.3 13
  220.2 0.4 4
  221.1 1.0 10
  222.1 0.3 3
  227.2 0.3 3
  229.2 1.8 18
  230.2 2.3 23
  231.2 1.9 19
  232.2 0.6 6
  233.2 7.0 70
  234.2 2.3 23
  235.2 0.6 6
  237.2 0.4 4
  241.2 0.4 4
  243.2 1.5 15
  244.2 1.2 12
  245.2 0.6 6
  246.2 0.3 3
  247.2 0.6 6
  248.2 0.3 3
  249.2 0.6 6
  255.2 1.0 10
  256.2 6.1 61
  257.2 100.0 999
  258.2 22.7 227
  259.2 2.9 29
  260.2 0.4 4
  261.2 0.5 5
  262.2 1.1 11
  263.2 1.3 13
  264.2 0.4 4
  265.2 0.3 3
  273.2 0.4 4
  275.2 1.9 19
  276.2 0.7 7
  277.2 0.4 4
  283.2 0.4 4
  285.2 1.5 15
  286.2 0.5 5
  287.2 0.3 3
  299.3 0.4 4
  301.2 0.3 3
  305.2 0.3 3
  315.2 0.6 6
  316.2 0.3 3
  323.2 0.3 3
  325.2 0.4 4
  341.3 0.7 7
  343.3 0.7 7
  357.2 4.7 47
  358.2 1.5 15
  359.2 2.7 27
  360.2 0.8 8
  372.3 10.3 103
  373.3 3.0 30
  374.3 0.7 7
  375.3 0.5 5
  388.3 1.1 11
  389.3 0.4 4
  390.3 0.3 3
//