MassBank Record: NU000066



 3beta,6beta,7alpha-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: NU000066
RECORD_TITLE: 3beta,6beta,7alpha-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$NAME: 3beta,6beta,7alpha-Trihydroxy-5beta-cholan-24-oic acid Methyl ester CH$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$LINK: LIPIDBANK BBA0070 CH$LINK: INCHIKEY ZODJZVRYUQWYON-ZFSISXKUSA-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 160 C
MS$FOCUSED_ION: BASE_PEAK 55.0 MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0k92-9851100000-f6aa8b2baccd4e8b4f8b PK$NUM_PEAK: 299 PK$PEAK: m/z int. rel.int. 51.0 76 76 52.0 14 14 53.0 118 118 54.0 66 66 55.0 999 999 56.0 298 298 57.0 998 998 58.0 53 53 59.0 111 111 60.0 29 29 64.0 8 8 66.0 95 95 67.0 360 360 68.0 142 142 69.0 471 471 70.0 261 261 71.0 265 265 72.0 19 19 73.0 129 129 74.0 93 93 75.0 29 29 76.0 111 111 77.0 238 238 78.0 44 44 79.0 287 287 80.0 62 62 81.0 533 533 82.0 120 120 83.0 290 290 84.0 80 80 85.0 146 146 86.0 16 16 87.0 62 62 88.0 11 11 89.0 12 12 91.0 256 256 92.0 56 56 93.0 386 386 94.0 166 166 95.0 632 632 96.0 118 118 97.0 177 177 98.0 139 139 99.0 249 249 100.0 23 23 101.0 23 23 103.0 15 15 104.0 148 148 105.0 265 265 106.0 85 85 107.0 311 311 108.0 143 143 109.0 246 246 110.0 80 80 111.0 117 117 112.0 70 70 113.0 71 71 114.0 14 14 115.0 96 96 116.0 22 22 117.0 62 62 118.0 38 38 119.0 170 170 120.0 82 82 121.0 251 251 122.0 161 161 123.0 203 203 124.0 78 78 125.0 81 81 126.0 34 34 127.0 38 38 128.0 30 30 129.0 48 48 130.0 22 22 131.0 102 102 132.0 74 74 133.0 176 176 134.0 67 67 135.0 184 184 136.0 118 118 137.0 122 122 138.0 49 49 139.0 56 56 140.0 30 30 141.0 100 100 142.0 33 33 143.0 63 63 144.0 27 27 145.0 121 121 146.0 51 51 147.0 140 140 148.0 58 58 149.0 998 998 150.0 463 463 151.0 87 87 152.0 58 58 153.0 34 34 154.0 95 95 155.0 44 44 156.0 23 23 157.0 63 63 158.0 29 29 159.0 111 111 160.0 44 44 161.0 107 107 162.0 54 54 163.0 78 78 164.0 29 29 165.0 26 26 166.0 12 12 167.0 371 371 168.0 104 104 169.0 43 43 170.0 21 21 171.0 63 63 172.0 27 27 173.0 81 81 174.0 41 41 175.0 91 91 176.0 41 41 177.0 58 58 178.0 21 21 179.0 17 17 180.0 12 12 181.0 14 14 183.0 62 62 184.0 19 19 185.0 70 70 186.0 29 29 187.0 58 58 188.0 22 22 189.0 47 47 190.0 32 32 191.0 43 43 192.0 21 21 193.0 30 30 194.0 29 29 195.0 27 27 196.0 5 5 197.0 34 34 198.0 14 14 199.0 73 73 200.0 22 22 201.0 93 93 202.0 27 27 203.0 48 48 204.0 32 32 205.0 26 26 206.0 11 11 207.0 21 21 208.0 22 22 209.0 23 23 210.0 16 16 211.0 95 95 212.0 25 25 213.0 51 51 214.0 22 22 215.0 74 74 216.0 29 29 217.0 51 51 218.0 22 22 219.0 37 37 220.0 14 14 221.0 19 19 222.0 12 12 223.0 15 15 224.0 3 3 225.0 12 12 226.0 27 27 227.0 43 43 228.0 15 15 229.0 126 126 230.0 40 40 231.0 82 82 232.0 45 45 233.0 113 113 234.0 33 33 235.0 16 16 236.0 8 8 237.0 11 11 239.0 14 14 240.0 10 10 241.0 15 15 242.0 5 5 243.0 30 30 244.0 93 93 245.0 65 65 246.0 22 22 247.0 574 574 248.0 183 183 249.0 63 63 250.0 24 24 251.0 23 23 252.0 11 11 253.0 35 35 254.0 11 11 255.0 19 19 256.0 6 6 257.0 34 34 258.0 21 21 259.0 17 17 260.0 15 15 261.0 97 97 262.0 589 589 263.0 138 138 264.0 30 30 265.0 411 411 266.0 70 70 267.0 14 14 269.0 22 22 270.0 14 14 271.0 164 164 272.0 41 41 273.0 23 23 274.0 23 23 275.0 25 25 276.0 23 23 277.0 328 328 278.0 196 196 279.0 203 203 281.0 41 41 282.0 8 8 283.0 6 6 285.0 4 4 287.0 27 27 288.0 25 25 289.0 175 175 290.0 43 43 291.0 18 18 293.0 116 116 294.0 26 26 295.0 11 11 297.0 4 4 299.0 15 15 300.0 11 11 301.0 10 10 302.0 25 25 303.0 19 19 304.0 6 6 305.0 22 22 306.0 6 6 307.0 88 88 308.0 27 27 310.0 42 42 311.0 19 19 312.0 14 14 313.0 48 48 315.0 23 23 316.0 26 26 317.0 16 16 318.0 3 3 328.0 18 18 329.0 20 20 333.0 27 27 340.0 3 3 341.0 6 6 344.0 16 16 345.0 4 4 347.0 6 6 349.0 4 4 350.0 3 3 353.0 36 36 354.0 26 26 355.0 33 33 356.0 15 15 357.0 24 24 358.0 13 13 359.0 6 6 361.0 6 6 362.0 17 17 363.0 6 6 364.0 6 6 368.0 42 42 369.0 18 18 370.0 9 9 371.0 72 72 372.0 38 38 373.0 97 97 374.0 32 32 375.0 11 11 376.0 10 10 384.0 7 7 386.0 244 244 387.0 72 72 388.0 19 19 389.0 70 70 390.0 29 29 391.0 11 11 402.0 21 21 403.0 11 11 404.0 847 847 405.0 241 241 406.0 39 39 407.0 7 7 418.0 6 6 420.0 14 14 421.0 5 5 422.0 35 35 423.0 10 10 //