ACCESSION: MSBNK-RIKEN_NPDepo-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 T, Okano A, CSRS, RIKEN
LICENSE: CC BY
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: 480.6475
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: CHEMSPIDER 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
//