MassBank Record: NU000031



 12beta-Hydroxy-5beta-cholan-24-oic acid Methyl ester; EI-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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.
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$LINK: LIPIDBANK BBA0016
AC$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 //