MassBank Record: NU000065



 3beta,6alpha,7beta-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: NU000065
RECORD_TITLE: 3beta,6alpha,7beta-Trihydroxy-5beta-cholan-24-oic acid Methyl ester; EI-B; MS
DATE: 2016.01.19 (2008.12.03, 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., Momose, T., Tamura, T., Matsumoto, T., Chang, F. C., Goto, J., and Nambara, T. 1989. Potential bile acid metabolites. 14. Hyocholic and muricholic acid stereoisomers. J Lipid Res. 30: 1267-1279. PMID:2769078
COMMENT: Mass spectral data were collected from the publications cited in LipidBank

CH$NAME: 3beta,6alpha,7beta-Trihydroxy-5beta-cholan-24-oic acid Methyl ester CH$COMPOUND_CLASS: Natural Product; BILE ACID CH$FORMULA: C25H42O5 CH$EXACT_MASS: 422.30322 CH$SMILES: C(C32[H])(O)C(C(C(C2([H])CCC(C([H])(C(C)CCC(=O)OC)4)(C3([H])CC4)C)(C)1)([H])CC(O)CC1)O CH$IUPAC: InChI=1S/C25H42O5/c1-14(5-8-20(27)30-4)16-6-7-17-21-18(10-12-24(16,17)2)25(3)11-9-15(26)13-19(25)22(28)23(21)29/h14-19,21-23,26,28-29H,5-13H2,1-4H3/t14-,15+,16-,17+,18+,19+,21+,22-,23-,24-,25-/m1/s1 CH$LINK: LIPIDBANK BBA0069 CH$LINK: INCHIKEY ZODJZVRYUQWYON-IFWOPCKJSA-N
AC$INSTRUMENT: JEOL JMS-01SG-2 AC$INSTRUMENT_TYPE: EI-B AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION_POTENTIAL 60 eV AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 170-180 C
MS$FOCUSED_ION: BASE_PEAK 55.0 MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0a5d-8952000000-c4250fbd2710f6879f21 PK$NUM_PEAK: 333 PK$PEAK: m/z int. rel.int. 51.0 100 100 52.0 27 27 53.0 171 171 54.0 50 50 55.0 999 999 56.0 96 96 57.0 264 264 58.0 41 41 59.0 193 193 60.0 39 39 63.0 25 25 64.0 15 15 65.0 92 92 66.0 43 43 67.0 528 528 68.0 182 182 69.0 433 433 70.0 121 121 71.0 107 107 72.0 30 30 73.0 220 220 74.0 154 154 75.0 47 47 76.0 19 19 77.0 319 319 78.0 70 70 79.0 460 460 80.0 107 107 81.0 780 780 82.0 198 198 83.0 326 326 84.0 62 62 85.0 139 139 86.0 28 28 87.0 99 99 88.0 18 18 89.0 33 33 91.0 656 656 92.0 124 124 93.0 582 582 94.0 267 267 95.0 905 905 96.0 147 147 97.0 180 180 98.0 51 51 99.0 87 87 100.0 23 23 101.0 43 43 102.0 25 25 103.0 30 30 104.0 29 29 105.0 343 343 106.0 116 116 107.0 522 522 108.0 213 213 109.0 378 378 110.0 120 120 111.0 122 122 112.0 47 47 113.0 34 34 114.0 19 19 115.0 169 169 116.0 39 39 117.0 94 94 118.0 63 63 119.0 282 282 120.0 117 117 121.0 348 348 122.0 139 139 123.0 268 268 124.0 138 138 125.0 139 139 126.0 54 54 127.0 34 34 128.0 59 59 129.0 72 72 130.0 34 34 131.0 155 155 132.0 87 87 133.0 267 267 134.0 125 125 135.0 282 282 136.0 121 121 137.0 197 197 138.0 103 103 139.0 85 85 140.0 32 32 141.0 117 117 142.0 59 59 143.0 92 92 144.0 55 55 145.0 206 206 146.0 83 83 147.0 228 228 148.0 105 105 149.0 171 171 150.0 105 105 151.0 89 89 152.0 77 77 153.0 55 55 154.0 246 246 155.0 94 94 156.0 61 61 157.0 100 100 158.0 54 54 159.0 180 180 160.0 69 69 161.0 198 198 162.0 92 92 163.0 138 138 164.0 63 63 165.0 47 47 166.0 28 28 167.0 50 50 168.0 103 103 169.0 65 65 170.0 29 29 171.0 94 94 172.0 41 41 173.0 122 122 174.0 69 69 175.0 147 147 176.0 72 72 177.0 109 109 178.0 63 63 179.0 67 67 180.0 56 56 181.0 32 32 182.0 14 14 183.0 88 88 184.0 29 29 185.0 106 106 186.0 40 40 187.0 95 95 188.0 41 41 189.0 91 91 190.0 45 45 191.0 63 63 192.0 63 63 193.0 61 61 194.0 40 40 195.0 55 55 196.0 23 23 197.0 70 70 198.0 33 33 199.0 114 114 200.0 40 40 201.0 176 176 202.0 63 63 203.0 74 74 204.0 34 34 205.0 56 56 206.0 23 23 207.0 45 45 208.0 69 69 209.0 44 44 210.0 63 63 211.0 110 110 212.0 43 43 213.0 87 87 214.0 45 45 215.0 139 139 216.0 58 58 217.0 100 100 218.0 48 48 219.0 94 94 220.0 34 34 221.0 33 33 222.0 19 19 223.0 23 23 224.0 8 8 225.0 33 33 226.0 32 32 227.0 48 48 228.0 28 28 229.0 179 179 230.0 96 96 231.0 138 138 232.0 72 72 233.0 147 147 234.0 50 50 235.0 29 29 236.0 15 15 237.0 18 18 238.0 21 21 239.0 48 48 240.0 33 33 241.0 37 37 242.0 21 21 243.0 70 70 244.0 127 127 245.0 92 92 246.0 44 44 247.0 197 197 248.0 213 213 249.0 113 113 250.0 57 57 251.0 29 29 252.0 16 16 253.0 86 86 254.0 25 25 255.0 34 34 256.0 22 22 257.0 106 106 258.0 91 91 259.0 47 47 260.0 30 30 261.0 75 75 262.0 147 147 263.0 52 52 264.0 26 26 265.0 37 37 266.0 202 202 267.0 47 47 268.0 19 19 269.0 37 37 270.0 29 29 271.0 361 361 272.0 92 92 273.0 34 34 274.0 49 49 275.0 44 44 276.0 113 113 277.0 436 436 278.0 284 284 279.0 71 71 280.0 195 195 281.0 66 66 282.0 14 14 283.0 15 15 284.0 11 11 285.0 18 18 286.0 11 11 287.0 34 34 288.0 45 45 289.0 195 195 290.0 66 66 291.0 26 26 292.0 43 43 293.0 23 23 294.0 22 22 295.0 27 27 296.0 11 11 297.0 19 19 298.0 15 15 299.0 44 44 300.0 25 25 301.0 25 25 302.0 40 40 303.0 33 33 304.0 22 22 305.0 23 23 306.0 14 14 307.0 10 10 308.0 33 33 309.0 12 12 310.0 8 8 311.0 15 15 312.0 29 29 313.0 119 119 314.0 55 55 315.0 44 44 316.0 49 49 317.0 27 27 318.0 14 14 319.0 11 11 321.0 14 14 325.0 12 12 326.0 16 16 327.0 33 33 328.0 34 34 329.0 30 30 330.0 29 29 331.0 155 155 332.0 48 48 333.0 29 29 334.0 10 10 335.0 7 7 336.0 8 8 337.0 41 41 338.0 14 14 339.0 27 27 340.0 12 12 341.0 16 16 342.0 16 16 343.0 29 29 344.0 22 22 345.0 15 15 346.0 19 19 347.0 15 15 348.0 5 5 349.0 12 12 353.0 74 74 354.0 91 91 355.0 119 119 356.0 41 41 357.0 51 51 358.0 38 38 359.0 14 14 360.0 21 21 361.0 14 14 362.0 5 5 368.0 162 162 369.0 56 56 370.0 16 16 371.0 128 128 372.0 71 71 373.0 89 89 374.0 34 34 375.0 19 19 376.0 15 15 384.0 10 10 385.0 8 8 386.0 725 725 387.0 203 203 388.0 40 40 389.0 55 55 390.0 22 22 391.0 25 25 392.0 7 7 402.0 19 19 403.0 7 7 404.0 601 601 405.0 172 172 406.0 27 27 414.0 1 1 420.0 18 18 421.0 6 6 422.0 75 75 423.0 21 21 430.0 6 6 431.0 4 4 432.0 1 1 //