MassBank Record: NU000030



 12alpha-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: 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.
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
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 //