MassBank Record: NU000067



 3beta,6beta,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: NU000067
RECORD_TITLE: 3beta,6beta,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$NAME: 3beta,6beta,7beta-Trihydroxy-5beta-cholan-24-oic acid Methyl ester CH$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$LINK: LIPIDBANK BBA0071 CH$LINK: INCHIKEY ZODJZVRYUQWYON-GBIHIIGWSA-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 100 C
MS$FOCUSED_ION: BASE_PEAK 55.0 MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0pdj-9862100000-86a74ea466ef8905619c PK$NUM_PEAK: 323 PK$PEAK: m/z int. rel.int. 51.0 170 170 52.0 34 34 53.0 170 170 54.0 49 49 55.0 999 999 56.0 137 137 57.0 304 304 58.0 198 198 59.0 558 558 60.0 51 51 63.0 22 22 64.0 25 25 66.0 162 162 67.0 477 477 68.0 168 168 69.0 401 401 70.0 122 122 71.0 125 125 73.0 192 192 74.0 148 148 75.0 44 44 76.0 29 29 77.0 407 407 78.0 81 81 79.0 425 425 80.0 109 109 81.0 726 726 82.0 161 161 83.0 331 331 84.0 158 158 85.0 131 131 86.0 32 32 87.0 107 107 88.0 11 11 89.0 19 19 91.0 438 438 92.0 96 96 93.0 533 533 94.0 253 253 95.0 761 761 96.0 136 136 97.0 170 170 98.0 87 87 99.0 82 82 100.0 26 26 101.0 180 180 102.0 27 27 103.0 34 34 104.0 32 32 105.0 320 320 106.0 107 107 107.0 448 448 108.0 180 180 109.0 338 338 110.0 107 107 111.0 125 125 112.0 41 41 113.0 36 36 114.0 3 3 115.0 146 146 116.0 34 34 117.0 89 89 118.0 52 52 119.0 238 238 120.0 96 96 121.0 290 290 122.0 136 136 123.0 217 217 124.0 103 103 125.0 96 96 126.0 32 32 127.0 33 33 128.0 56 56 129.0 70 70 130.0 34 34 131.0 144 144 132.0 65 65 133.0 236 236 134.0 95 95 135.0 260 260 136.0 155 155 137.0 162 162 138.0 73 73 139.0 87 87 140.0 26 26 141.0 110 110 142.0 49 49 143.0 84 84 144.0 43 43 145.0 169 169 146.0 70 70 147.0 191 191 148.0 80 80 149.0 172 172 150.0 121 121 151.0 80 80 152.0 110 110 153.0 74 74 154.0 131 131 155.0 69 69 156.0 44 44 157.0 87 87 158.0 47 47 159.0 164 164 160.0 56 56 161.0 161 161 162.0 71 71 163.0 118 118 164.0 49 49 165.0 43 43 166.0 18 18 167.0 40 40 168.0 238 238 169.0 69 69 170.0 30 30 171.0 84 84 172.0 32 32 173.0 106 106 174.0 48 48 175.0 120 120 176.0 52 52 177.0 92 92 178.0 43 43 179.0 44 44 180.0 33 33 181.0 34 34 183.0 147 147 184.0 30 30 185.0 133 133 186.0 36 36 187.0 78 78 188.0 27 27 189.0 71 71 190.0 29 29 191.0 69 69 192.0 38 38 193.0 48 48 194.0 66 66 195.0 47 47 196.0 18 18 197.0 49 49 198.0 22 22 199.0 169 169 200.0 40 40 201.0 221 221 202.0 49 49 203.0 49 49 204.0 27 27 205.0 40 40 206.0 21 21 207.0 63 63 208.0 52 52 209.0 38 38 210.0 43 43 211.0 80 80 212.0 26 26 213.0 63 63 214.0 29 29 215.0 89 89 216.0 41 41 217.0 73 73 218.0 33 33 219.0 65 65 220.0 26 26 221.0 36 36 222.0 27 27 223.0 26 26 224.0 8 8 225.0 25 25 226.0 22 22 227.0 43 43 228.0 22 22 229.0 151 151 230.0 58 58 231.0 80 80 232.0 45 45 233.0 192 192 234.0 58 58 235.0 34 34 236.0 15 15 237.0 15 15 238.0 4 4 239.0 30 30 240.0 16 16 241.0 26 26 242.0 19 19 243.0 51 51 244.0 70 70 245.0 71 71 246.0 27 27 247.0 453 453 248.0 580 580 249.0 190 190 250.0 52 52 251.0 23 23 252.0 18 18 253.0 55 55 254.0 19 19 255.0 22 22 256.0 24 24 257.0 66 66 258.0 49 49 259.0 36 36 260.0 36 36 261.0 107 107 262.0 402 402 263.0 103 103 264.0 33 33 265.0 49 49 266.0 27 27 267.0 16 16 269.0 35 35 270.0 26 26 271.0 209 209 272.0 56 56 273.0 34 34 274.0 51 51 275.0 41 41 276.0 80 80 277.0 926 926 278.0 544 544 279.0 113 113 280.0 76 76 281.0 32 32 282.0 8 8 283.0 19 19 284.0 7 7 285.0 18 18 287.0 50 50 288.0 33 33 289.0 223 223 290.0 60 60 291.0 27 27 292.0 106 106 293.0 37 37 294.0 17 17 295.0 22 22 297.0 18 18 298.0 13 13 299.0 35 35 300.0 21 21 301.0 29 29 302.0 32 32 303.0 30 30 304.0 20 20 305.0 29 29 306.0 12 12 309.0 3 3 310.0 30 30 311.0 24 24 312.0 28 28 313.0 58 58 314.0 35 35 315.0 36 36 316.0 31 31 317.0 27 27 318.0 21 21 319.0 17 17 321.0 7 7 326.0 16 16 327.0 30 30 328.0 35 35 329.0 34 34 330.0 27 27 331.0 186 186 332.0 55 55 333.0 66 66 334.0 21 21 335.0 7 7 336.0 3 3 337.0 30 30 338.0 7 7 339.0 28 28 340.0 8 8 341.0 11 11 342.0 15 15 343.0 23 23 344.0 25 25 345.0 16 16 346.0 25 25 347.0 18 18 348.0 7 7 349.0 45 45 350.0 16 16 353.0 47 47 354.0 53 53 355.0 95 95 356.0 34 34 357.0 38 38 358.0 26 26 359.0 17 17 360.0 6 6 362.0 7 7 364.0 6 6 368.0 72 72 369.0 47 47 370.0 24 24 371.0 97 97 372.0 78 78 373.0 97 97 374.0 35 35 375.0 17 17 376.0 11 11 384.0 13 13 385.0 10 10 386.0 401 401 387.0 128 128 388.0 34 34 389.0 80 80 390.0 29 29 391.0 16 16 402.0 33 33 403.0 17 17 404.0 862 862 405.0 249 249 406.0 40 40 407.0 6 6 420.0 36 36 421.0 12 12 422.0 59 59 423.0 16 16 447.0 55 55 448.0 18 18 //