MassBank Record: CB000388



 2,3,14,20,22,25-Hexahydroxycholest-7-en-6-one; LC-ESI-QQQ; MS; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CB000388
RECORD_TITLE: 2,3,14,20,22,25-Hexahydroxycholest-7-en-6-one; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: The sterols, Cholestanes

CH$NAME: 2,3,14,20,22,25-Hexahydroxycholest-7-en-6-one CH$COMPOUND_CLASS: Steroids CH$FORMULA: C27H44O7 CH$EXACT_MASS: 480.6475300000001 CH$SMILES: CC(C)(O)CC[C@H](O)[C@](C)(O)C1CC[C@@]2(O)C3=CC(=O)C4CC(O)C(O)C[C@]4(C)C3CC[C@]12C CH$IUPAC: InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15?,17?,19?,20?,21?,22-,24+,25+,26+,27+/m0/s1 CH$LINK: CAS 5289-74-7 CH$LINK: PUBCHEM CID:238902 CH$LINK: INCHIKEY NKDFYOWSKOHCCO-XSFZOHFFSA-N
AC$INSTRUMENT: ABSciex API3200 LC/MS system AC$INSTRUMENT_TYPE: LC-ESI-QQQ AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-001i-0000900001-a683bffaaf536b61ad4b PK$NUM_PEAK: 177 PK$PEAK: m/z int. rel.int. 302.7000 103758.7656 27 302.8000 89492.8672 23 302.9000 97590.7656 26 303.0000 82946.4609 22 303.1000 101904.5859 27 303.2000 98461.0859 26 346.9000 83324.8828 22 370.5000 127522.6250 34 370.6000 134674.5000 36 370.7000 176109.9063 48 370.8000 234195.1563 64 370.9000 191170.4375 52 371.0000 228102.7813 62 371.1000 180575.0781 49 371.2000 222956.4688 61 371.3000 182883.3594 49 371.4000 162373.7656 44 371.5000 107088.7344 28 426.6000 183186.0625 50 426.7000 249634.0625 68 426.8000 286755.6563 78 426.9000 305032.6250 83 427.0000 355701.1250 98 427.1000 310292.4688 85 427.2000 299848.4688 82 427.3000 295269.7813 81 427.4000 256710.2656 70 427.5000 191397.4688 52 427.6000 132252.6875 35 427.7000 137285.4844 37 427.8000 103947.9688 27 427.9000 88546.8750 23 428.0000 94071.5859 25 428.1000 81924.7734 21 444.5000 153216.3750 41 444.6000 409850.8438 113 444.7000 682681.1875 189 444.8000 812322.9375 225 444.9000 937575.1250 260 445.0000 832983.8750 231 445.1000 949040.8125 263 445.2000 902913.1250 250 445.3000 842254.7500 233 445.4000 744966.8125 206 445.5000 571581.3750 158 445.6000 258450.8906 71 445.7000 261478.1406 71 445.8000 283766.2188 78 445.9000 282933.7188 77 446.0000 296480.6563 81 446.1000 547931.0625 151 446.2000 339959.4375 93 446.3000 279301.0625 76 446.4000 229654.2344 62 446.5000 158816.7813 43 462.6000 206798.5469 56 462.7000 450453.7813 124 462.8000 539114.1875 149 462.9000 589139.5000 163 463.0000 618427.9375 171 463.1000 583614.6875 161 463.2000 570294.8750 157 463.3000 580171.2500 160 463.4000 511377.1250 141 463.5000 384649.0313 106 463.6000 293037.1563 80 463.7000 180196.6563 49 463.8000 178228.9688 48 463.9000 209333.8594 57 464.0000 185342.9688 50 464.1000 204830.8750 56 464.2000 156773.3438 42 464.3000 176942.3750 48 464.4000 158551.8750 43 464.5000 112726.9688 30 480.5000 178947.8906 48 480.6000 550731.2500 152 480.7000 1173813.6250 326 480.8000 1703846.0000 473 480.9000 1803896.6250 501 481.0000 1891951.5000 526 481.1000 1930359.7500 536 481.2000 2817720.7500 784 481.3000 3588835.2500 999 481.4000 1910720.3750 531 481.5000 931558.4375 258 481.6000 395925.6250 109 481.7000 425706.0938 117 481.8000 439025.9688 121 481.9000 467103.6563 129 482.0000 480272.0938 132 482.1000 457416.4063 126 482.2000 510998.7188 141 482.3000 488029.4375 134 482.4000 436642.0313 120 482.5000 343516.4375 94 482.6000 124571.0703 33 482.7000 122603.3594 33 482.8000 119992.3672 32 482.9000 171152.7656 46 483.0000 126349.5703 34 483.1000 127938.8906 34 483.2000 112726.9688 30 483.3000 118327.3828 31 483.4000 103115.4922 27 483.5000 79048.8984 21 496.7000 101488.3359 27 496.8000 134523.1250 36 496.9000 108488.8281 29 497.0000 112764.8203 30 497.1000 110721.4297 29 497.2000 111289.0469 30 497.3000 112689.1406 30 497.4000 94412.1328 25 497.7000 92255.2422 24 497.8000 113218.9141 30 497.9000 141712.8438 38 498.0000 151854.1094 41 498.1000 140199.2031 38 498.2000 118932.8203 32 498.3000 107164.4141 28 498.4000 103266.8359 27 498.9000 95736.5781 25 521.6000 88471.1875 23 521.7000 240590.1719 66 521.8000 322741.9688 88 521.9000 332618.3750 91 522.0000 390022.5000 107 522.1000 398801.4688 110 522.2000 424078.9688 117 522.3000 379464.9688 104 522.4000 317974.0625 87 522.5000 242179.4688 66 522.6000 113748.6719 30 522.7000 127863.1953 34 522.8000 127106.3828 34 522.9000 140085.6875 38 523.0000 122073.5938 33 523.1000 293453.4375 80 523.2000 134674.5000 36 523.3000 92860.6875 24 523.4000 87260.2813 23 942.8000 83816.8047 22 942.9000 159422.2188 43 943.0000 111629.6016 30 943.1000 131420.2031 35 943.2000 111818.8047 30 943.3000 109018.6094 29 943.4000 134220.4063 36 943.5000 99217.9063 26 943.6000 89606.4063 23 943.7000 86806.1953 23 960.6000 170623.0156 46 960.7000 247439.2813 67 960.8000 302875.7500 83 960.9000 314265.7188 86 961.0000 345257.1250 95 961.1000 333488.7188 91 961.2000 369891.3125 102 961.3000 375226.8125 103 961.4000 351500.8438 96 961.5000 341132.5000 94 961.6000 296442.7813 81 961.7000 227648.7188 62 961.8000 181256.2031 49 961.9000 206647.2188 56 962.0000 216447.9219 59 962.1000 227459.5000 62 962.2000 211036.6875 57 962.3000 249482.6875 68 962.4000 223259.2031 61 962.5000 195824.8281 53 962.6000 141864.1875 38 962.7000 95017.6094 25 963.1000 95017.6094 25 963.2000 86427.8047 23 963.3000 82227.5000 21 //