MassBank Record: NU000053



 3beta,7beta,12beta-Trihydroxy-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: NU000053
RECORD_TITLE: 3beta,7beta,12beta-Trihydroxy-5beta-cholan-24-oic acid Methyl ester; EI-B; MS
DATE: 2016.01.19 (2008.10.06, 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$NAME: 3beta,7beta,12beta-Trihydroxy-5beta-cholan-24-oic acid Methyl ester CH$COMPOUND_CLASS: Natural Product; BILE ACID CH$FORMULA: C25H42O5 CH$EXACT_MASS: 422.30322 CH$SMILES: C(C3(C)4)([H])(CC(O)CC4)CC(C(C3([H])2)(C(C1(C)C(O)C2)([H])CCC1([H])C(C)CCC(=O)OC)[H])O CH$IUPAC: InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3/t14-,15+,16+,17-,18+,19+,20+,21-,23+,24+,25-/m1/s1 CH$LINK: CHEMSPIDER 10295403 CH$LINK: LIPIDBANK BBA0091 CH$LINK: NIKKAJI J1.252.245B CH$LINK: INCHIKEY DLYVTEULDNMQAR-AAXWLKRGSA-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: splash10-059i-4972000000-135a1bd822081fc490d4 PK$NUM_PEAK: 327 PK$PEAK: m/z int. rel.int. 51.0 0.3 3 53.0 3.6 36 54.0 1.1 11 55.1 29.8 298 56.1 2.5 25 57.1 6.3 63 58.1 1.7 17 59.0 4.8 48 60.1 0.6 6 65.1 1.6 16 66.1 1.0 10 67.1 18.8 188 68.1 4.7 47 69.1 12.8 128 70.1 2.3 23 71.1 4.5 45 72.1 0.7 7 73.1 7.6 76 74.1 7.7 77 75.1 0.6 6 77.1 5.5 55 78.1 1.5 15 79.1 18.2 182 80.1 5.0 50 81.1 34.8 348 82.1 5.6 56 83.1 14.7 147 84.1 4.9 49 85.1 4.4 44 86.1 0.6 6 87.1 2.3 23 88.1 0.8 8 89.1 0.3 3 91.1 15.9 159 92.1 4.3 43 93.1 30.9 309 94.1 15.0 150 95.1 29.7 297 96.1 5.0 50 97.1 7.8 78 98.1 2.1 21 99.1 3.8 38 100.1 0.7 7 101.0 1.3 13 102.1 0.3 3 103.1 1.2 12 104.1 1.3 13 105.1 25.2 252 106.1 10.2 102 107.1 30.2 302 108.1 13.2 132 109.1 28.6 286 110.1 6.9 69 111.1 7.5 75 112.1 2.4 24 113.1 1.6 16 114.1 0.8 8 115.1 17.4 174 116.1 10.0 100 117.1 6.2 62 118.1 3.7 37 119.1 19.1 191 120.1 8.8 88 121.1 26.4 264 122.1 9.9 99 123.1 12.2 122 124.1 4.4 44 125.1 4.2 42 126.1 1.6 16 126.6 0.4 4 127.1 1.3 13 128.1 1.8 18 129.1 4.1 41 130.1 2.0 20 131.1 11.8 118 132.1 5.1 51 133.1 20.1 201 133.6 0.3 3 134.1 6.6 66 135.1 15.7 157 136.1 5.4 54 137.1 7.2 72 138.1 2.5 25 139.1 3.1 31 140.1 1.0 10 141.1 4.0 40 142.1 1.9 19 143.1 8.8 88 144.1 4.0 40 145.1 22.5 225 146.1 6.6 66 147.1 22.8 228 147.6 0.3 3 148.1 5.6 56 149.1 10.3 103 150.1 3.3 33 151.1 4.2 42 152.1 1.4 14 153.1 2.4 24 154.1 21.6 216 155.1 6.3 63 156.1 2.1 21 157.1 11.9 119 158.1 3.8 38 159.1 19.9 199 160.1 5.2 52 161.1 11.6 116 162.1 4.2 42 163.1 12.8 128 164.1 5.1 51 165.1 3.9 39 166.1 1.2 12 167.1 1.5 15 168.1 8.4 84 169.1 4.0 40 170.1 1.5 15 171.1 8.6 86 172.1 2.7 27 173.1 9.4 94 174.1 3.2 32 175.1 11.0 110 176.1 2.8 28 177.1 4.8 48 178.1 1.9 19 179.1 1.8 18 180.1 1.5 15 181.1 3.0 30 182.1 1.1 11 183.1 3.5 35 184.1 1.3 13 185.1 6.8 68 186.1 2.5 25 187.1 7.4 74 188.1 3.4 34 189.1 5.7 57 190.1 1.5 15 191.1 2.6 26 192.1 1.0 10 193.1 2.2 22 194.1 5.3 53 195.1 13.8 138 196.1 4.3 43 197.1 5.8 58 198.1 2.1 21 199.1 7.4 74 200.1 2.5 25 201.1 9.8 98 202.1 2.4 24 203.1 3.7 37 204.1 2.8 28 205.1 2.5 25 206.1 2.5 25 207.1 5.2 52 208.1 7.4 74 209.1 3.8 38 210.1 1.4 14 211.1 5.8 58 212.2 1.8 18 213.1 6.7 67 214.2 3.3 33 215.1 6.0 60 216.1 2.3 23 217.2 5.5 55 218.1 2.7 27 219.2 4.3 43 220.1 2.6 26 221.1 2.9 29 222.2 0.9 9 223.1 1.4 14 224.2 0.7 7 225.1 3.0 30 226.2 1.8 18 227.2 5.1 51 228.2 1.8 18 229.2 7.3 73 230.2 2.6 26 231.2 4.3 43 232.2 16.1 161 233.2 5.4 54 234.2 1.7 17 235.2 1.5 15 236.1 0.6 6 237.2 1.2 12 238.2 0.7 7 239.2 2.0 20 240.2 0.9 9 241.2 4.1 41 242.2 1.5 15 243.2 3.7 37 244.2 3.9 39 245.2 4.8 48 246.2 2.0 20 247.2 5.3 53 248.2 2.2 22 249.2 4.9 49 250.2 1.8 18 251.2 2.9 29 252.2 2.1 21 253.2 37.2 372 254.2 8.4 84 255.2 2.7 27 256.2 0.9 9 257.2 2.8 28 258.2 2.9 29 259.2 2.4 24 260.2 2.1 21 261.2 3.8 38 262.2 2.6 26 263.2 2.4 24 264.2 1.1 11 265.2 4.2 42 266.2 2.6 26 267.2 1.3 13 268.2 0.6 6 269.2 8.3 83 270.2 7.2 72 271.1 100.0 999 272.2 28.1 281 273.2 4.9 49 274.2 2.0 20 275.2 1.5 15 276.2 1.7 17 277.2 1.2 12 278.1 0.6 6 279.2 1.1 11 280.2 0.4 4 281.2 2.7 27 282.2 0.9 9 283.2 1.3 13 284.2 0.6 6 285.2 1.4 14 286.2 1.7 17 287.2 7.9 79 288.2 8.2 82 289.2 90.1 900 290.2 21.5 215 291.2 3.2 32 292.2 1.2 12 293.2 0.9 9 294.2 0.4 4 295.2 1.3 13 296.2 0.4 4 297.2 1.4 14 298.2 0.6 6 299.2 7.7 77 300.2 2.6 26 301.2 1.3 13 302.2 0.7 7 303.2 1.0 10 304.2 0.5 5 305.2 0.7 7 306.2 0.3 3 307.2 1.8 18 308.2 0.6 6 309.2 0.5 5 310.2 0.5 5 311.2 0.9 9 312.2 0.9 9 313.2 2.2 22 314.2 1.4 14 315.2 1.7 17 316.2 1.5 15 317.2 1.7 17 318.2 0.7 7 319.2 0.5 5 321.2 1.1 11 322.2 0.4 4 323.2 0.6 6 325.2 1.3 13 326.2 0.8 8 327.2 1.6 16 328.2 1.1 11 329.2 1.0 10 330.2 0.6 6 331.3 2.0 20 332.3 0.8 8 333.2 0.4 4 335.2 0.5 5 336.3 0.5 5 337.2 1.3 13 338.2 0.4 4 339.2 1.8 18 340.2 0.6 6 341.3 0.9 9 342.2 0.6 6 343.2 2.1 21 344.3 1.2 12 345.2 0.8 8 346.3 0.3 3 351.2 0.4 4 352.2 0.3 3 353.2 3.4 34 354.2 1.8 18 355.2 7.0 70 356.2 2.1 21 357.2 6.0 60 358.2 2.0 20 359.2 0.9 9 360.2 1.0 10 361.2 0.4 4 362.2 0.5 5 366.3 0.3 3 367.2 0.4 4 368.3 3.5 35 369.2 1.6 16 370.3 0.8 8 371.2 6.3 63 372.3 2.9 29 373.3 6.2 62 374.3 1.9 19 375.3 1.7 17 376.3 0.5 5 384.3 2.0 20 385.3 1.1 11 386.3 41.8 418 387.3 12.4 124 388.3 2.3 23 389.3 1.6 16 390.3 0.5 5 391.3 0.6 6 400.2 0.5 5 402.3 1.5 15 403.3 0.6 6 404.3 7.2 72 405.3 2.4 24 406.3 0.5 5 420.3 0.3 3 //