ACCESSION: MSBNK-Athens_Univ-AU283803
RECORD_TITLE: 6-beta-Hydroxycortisol; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2838
CH$NAME: 6-beta-Hydroxycortisol
CH$NAME: 6beta-Hydroxycortisol
CH$NAME: (6R,8S,9S,10R,11S,13S,14S,17R)-6,11,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H30O6
CH$EXACT_MASS: 378.2042387
CH$SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO
CH$IUPAC: InChI=1S/C21H30O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h7,12-13,15-16,18,22,24-25,27H,3-6,8-10H2,1-2H3/t12-,13-,15+,16-,18+,19-,20-,21-/m0/s1
CH$LINK: CAS
53-35-0
CH$LINK: CHEBI
139271
CH$LINK: PUBCHEM
CID:6852390
CH$LINK: INCHIKEY
GNFTWPCIRXSCQF-UJXAPRPESA-N
CH$LINK: CHEMSPIDER
5254712
CH$LINK: COMPTOX
DTXSID80425873
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.442 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 379.2105
MS$FOCUSED_ION: PRECURSOR_M/Z 379.2115
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-01c9-0591000000-146958c2e61650a06d7a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0851 C9H11+ 1 119.0855 -3.85
121.0636 C8H9O+ 1 121.0648 -10.18
123.0818 C8H11O+ 1 123.0804 10.93
131.0836 C10H11+ 1 131.0855 -14.36
133.1008 C10H13+ 1 133.1012 -2.83
135.0806 C9H11O+ 1 135.0804 0.95
137.0584 C8H9O2+ 1 137.0597 -9.66
139.0733 C8H11O2+ 1 139.0754 -15.01
141.0687 C11H9+ 1 141.0699 -8.58
143.0835 C11H11+ 1 143.0855 -13.94
145.0617 C10H9O+ 1 145.0648 -21.32
145.0991 C11H13+ 1 145.1012 -14.55
147.0785 C10H11O+ 1 147.0804 -12.95
147.1147 C11H15+ 1 147.1168 -14.13
149.0938 C10H13O+ 1 149.0961 -15.04
151.0762 C9H11O2+ 1 151.0754 5.79
153.0676 C12H9+ 1 153.0699 -14.95
153.089 C9H13O2+ 1 153.091 -12.81
155.0833 C12H11+ 1 155.0855 -14.56
157.0995 C12H13+ 1 157.1012 -10.41
159.0785 C11H11O+ 1 159.0804 -12.36
159.1155 C12H15+ 1 159.1168 -8.48
161.0948 C11H13O+ 1 161.0961 -7.75
163.0749 C10H11O2+ 1 163.0754 -2.5
163.1098 C11H15O+ 1 163.1117 -11.77
169.0998 C13H13+ 1 169.1012 -8.35
171.0793 C12H11O+ 1 171.0804 -6.69
171.115 C13H15+ 1 171.1168 -10.91
173.0951 C12H13O+ 1 173.0961 -6.02
174.0982 C11[13]CH13O+ 1 174.1 -10.48
175.1108 C12H15O+ 1 175.1117 -5.29
177.0888 C11H13O2+ 1 177.091 -12.23
179.0831 C14H11+ 1 179.0855 -13.71
179.1062 C11H15O2+ 1 179.1067 -2.49
181.0992 C14H13+ 1 181.1012 -11
182.1055 C14H14+ 1 182.109 -18.96
183.0815 C13H11O+ 1 183.0804 5.68
183.1167 C14H15+ 1 183.1168 -0.43
184.12 C13[13]CH15+ 1 184.1207 -4.19
185.0944 C13H13O+ 1 185.0961 -8.9
185.1324 C14H17+ 1 185.1325 -0.28
187.1099 C13H15O+ 1 187.1117 -9.97
189.0912 C12H13O2+ 1 189.091 0.9
191.1041 C12H15O2+ 1 191.1067 -13.35
193.1011 C15H13+ 1 193.1012 -0.28
195.1149 C15H15+ 1 195.1168 -10.11
197.0938 C14H13O+ 1 197.0961 -11.48
197.1312 C15H17+ 1 197.1325 -6.45
198.1001 C13[13]CH13O+ 1 198.1 0.39
199.1113 C14H15O+ 1 199.1117 -2.32
199.1474 C15H19+ 1 199.1481 -3.67
201.1252 C14H17O+ 1 201.1274 -10.98
205.1013 C16H13+ 1 205.1012 0.42
205.1227 C13H17O2+ 1 205.1223 1.77
207.1152 C16H15+ 1 207.1168 -8.03
208.1218 C15[13]CH15+ 1 208.1207 4.99
209.1321 C16H17+ 1 209.1325 -1.57
210.1337 C15[13]CH17+ 1 210.1364 -12.58
211.1108 C15H15O+ 1 211.1117 -4.69
211.148 C16H19+ 1 211.1481 -0.51
212.1179 C15H16O+ 1 212.1196 -7.68
213.1261 C15H17O+ 1 213.1274 -5.83
215.106 C14H15O2+ 1 215.1067 -3.01
215.1425 C15H19O+ 1 215.143 -2.68
217.1229 C14H17O2+ 1 217.1223 2.77
219.1156 C17H15+ 1 219.1168 -5.72
221.1306 C17H17+ 1 221.1325 -8.3
222.1338 C16[13]CH17+ 1 222.1364 -11.84
223.111 C16H15O+ 1 223.1117 -3.12
223.1475 C17H19+ 1 223.1481 -2.76
224.1161 C16H16O+ 1 224.1196 -15.65
224.1518 C16[13]CH19+ 1 224.152 -1.1
225.1271 C16H17O+ 1 225.1274 -1.31
225.1655 C17H21+ 2 225.1638 7.67
226.1314 C16H18O+ 1 226.1352 -16.82
227.1416 C16H19O+ 1 227.143 -6.13
229.123 C15H17O2+ 1 229.1223 3.04
231.1381 C15H19O2+ 1 231.138 0.47
233.1308 C18H17+ 1 233.1325 -7.09
235.1479 C18H19+ 1 235.1481 -1.08
237.1275 C17H17O+ 2 237.1274 0.29
237.1618 C18H21+ 1 237.1638 -8.51
238.1694 C18H22+ 1 238.1716 -9.14
239.1416 C17H19O+ 1 239.143 -6.08
239.177 C18H23+ 1 239.1794 -10.12
240.1463 C16[13]CH19O+ 1 240.1469 -2.88
241.1224 C16H17O2+ 1 241.1223 0.59
241.1599 C17H21O+ 2 241.1587 4.91
243.137 C16H19O2+ 1 243.138 -4.09
245.1319 C19H17+ 1 245.1325 -2.5
247.1475 C19H19+ 1 247.1481 -2.37
248.1509 C18[13]CH19+ 1 248.152 -4.58
249.1262 C18H17O+ 1 249.1274 -4.79
249.1615 C19H21+ 1 249.1638 -9.14
251.1421 C18H19O+ 1 251.143 -3.57
251.1735 C19H23+ 1 251.1794 -23.65
252.148 C18H20O+ 1 252.1509 -11.39
253.1584 C18H21O+ 2 253.1587 -0.96
255.1363 C17H19O2+ 1 255.138 -6.33
255.1729 C18H23O+ 1 255.1743 -5.48
257.1523 C17H21O2+ 1 257.1536 -5.16
261.1638 C20H21+ 2 261.1638 -0.1
263.1424 C19H19O+ 2 263.143 -2.45
264.1487 C19H20O+ 1 264.1509 -8.32
265.1241 C18H17O2+ 1 265.1223 6.61
265.1571 C19H21O+ 1 265.1587 -5.85
266.1665 C19H22O+ 2 266.1665 -0.24
267.1374 C18H19O2+ 1 267.138 -1.94
267.1723 C19H23O+ 1 267.1743 -7.62
268.143 C18H20O2+ 1 268.1458 -10.38
268.1782 C18[13]CH23O+ 1 268.1782 -0.15
269.1526 C18H21O2+ 1 269.1536 -3.71
269.1903 C19H25O+ 2 269.19 1.04
271.1297 C17H19O3+ 1 271.1329 -11.64
277.1584 C20H21O+ 2 277.1587 -0.94
279.1731 C20H23O+ 1 279.1743 -4.46
280.1795 C19[13]CH23O+ 1 280.1782 4.59
281.1549 C19H21O2+ 1 281.1536 4.68
283.1693 C19H23O2+ 1 283.1693 0.15
284.1755 C19H24O2+ 1 284.1771 -5.63
285.147 C18H21O3+ 1 285.1485 -5.49
285.1853 C19H25O2+ 1 285.1849 1.33
286.1886 C18[13]CH25O2+ 1 286.1888 -0.62
289.1566 C21H21O+ 1 289.1587 -7.21
295.17 C20H23O2+ 1 295.1693 2.64
296.1776 C19[13]CH23O2+ 1 296.1732 14.84
297.1512 C19H21O3+ 1 297.1485 8.97
297.1848 C20H25O2+ 1 297.1849 -0.35
298.1897 C20H26O2+ 1 298.1927 -10.1
299.1629 C19H23O3+ 1 299.1642 -4.35
301.1763 C19H25O3+ 1 301.1798 -11.59
307.1676 C21H23O2+ 1 307.1693 -5.29
308.1714 C20[13]CH23O2+ 1 308.1732 -5.56
313.1809 C20H25O3+ 1 313.1798 3.55
314.1769 C19[13]CH25O3+ 1 314.1837 -21.83
317.1755 C19H25O4+ 1 317.1747 2.27
325.1789 C21H25O3+ 1 325.1798 -2.85
326.1849 C20[13]CH25O3+ 1 326.1837 3.74
331.1884 C20H27O4+ 1 331.1904 -6.14
343.1891 C21H27O4+ 1 343.1904 -3.79
361.2034 C21H29O5+ 1 361.201 6.79
PK$NUM_PEAK: 141
PK$PEAK: m/z int. rel.int.
119.0851 476 120
121.0636 780 196
123.0818 316 79
131.0836 1044 263
133.1008 932 235
135.0806 572 144
137.0584 560 141
139.0733 1232 311
141.0687 468 118
143.0835 1144 288
145.0617 344 86
145.0991 1556 392
147.0785 1004 253
147.1147 724 182
149.0938 868 219
151.0762 344 86
153.0676 348 87
153.089 436 110
155.0833 1104 278
157.0995 1404 354
159.0785 924 233
159.1155 820 207
161.0948 1276 322
163.0749 512 129
163.1098 564 142
169.0998 1604 405
171.0793 552 139
171.115 936 236
173.0951 2000 505
174.0982 368 92
175.1108 1532 386
177.0888 320 80
179.0831 356 89
179.1062 732 184
181.0992 960 242
182.1055 360 90
183.0815 324 81
183.1167 1836 463
184.12 340 85
185.0944 1160 292
185.1324 888 224
187.1099 1568 395
189.0912 452 114
191.1041 524 132
193.1011 524 132
195.1149 1188 300
197.0938 1008 254
197.1312 1184 298
198.1001 312 78
199.1113 1040 262
199.1474 432 109
201.1252 748 188
205.1013 504 127
205.1227 408 103
207.1152 1108 279
208.1218 336 84
209.1321 1564 394
210.1337 344 86
211.1108 1112 280
211.148 808 204
212.1179 380 95
213.1261 1028 259
215.106 344 86
215.1425 636 160
217.1229 600 151
219.1156 532 134
221.1306 1928 486
222.1338 332 83
223.111 1188 300
223.1475 1220 308
224.1161 400 101
224.1518 336 84
225.1271 1432 361
225.1655 556 140
226.1314 392 98
227.1416 1084 273
229.123 652 164
231.1381 300 75
233.1308 360 90
235.1479 876 221
237.1275 1344 339
237.1618 748 188
238.1694 564 142
239.1416 3956 999
239.177 540 136
240.1463 872 220
241.1224 612 154
241.1599 1508 380
243.137 400 101
245.1319 312 78
247.1475 1428 360
248.1509 484 122
249.1262 688 173
249.1615 672 169
251.1421 724 182
251.1735 328 82
252.148 500 126
253.1584 676 170
255.1363 828 209
255.1729 648 163
257.1523 1008 254
261.1638 828 209
263.1424 732 184
264.1487 392 98
265.1241 304 76
265.1571 2396 605
266.1665 1964 495
267.1374 776 195
267.1723 3224 814
268.143 388 97
268.1782 660 166
269.1526 580 146
269.1903 308 77
271.1297 452 114
277.1584 428 108
279.1731 1816 458
280.1795 348 87
281.1549 620 156
283.1693 1900 479
284.1755 2636 665
285.147 584 147
285.1853 1704 430
286.1886 360 90
289.1566 864 218
295.17 1256 317
296.1776 400 101
297.1512 300 75
297.1848 956 241
298.1897 364 91
299.1629 600 151
301.1763 300 75
307.1676 2156 544
308.1714 392 98
313.1809 1816 458
314.1769 300 75
317.1755 336 84
325.1789 1856 468
326.1849 460 116
331.1884 512 129
343.1891 1196 302
361.2034 436 110
//
