ACCESSION: MSBNK-Athens_Univ-AU283806
RECORD_TITLE: 6-beta-Hydroxycortisol; LC-ESI-QTOF; MS2; CE: Ramp 23.2-34.8 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 23.2-34.8 eV
AC$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 4.402 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$FOCUSED_ION: BASE_PEAK 379.2114
MS$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: splash10-017r-0492000000-98fa42e20e3f170cb4d7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0836 C9H11+ 1 119.0855 -15.85
121.0647 C8H9O+ 1 121.0648 -0.97
123.0788 C8H11O+ 1 123.0804 -13.18
125.0605 C7H9O2+ 1 125.0597 6.5
131.0839 C10H11+ 1 131.0855 -12.08
133.1013 C10H13+ 1 133.1012 1.17
135.0799 C9H11O+ 1 135.0804 -3.65
137.0589 C8H9O2+ 1 137.0597 -5.76
139.0738 C8H11O2+ 1 139.0754 -10.86
143.0835 C11H11+ 1 143.0855 -14.29
145.0631 C10H9O+ 1 145.0648 -11.83
145.0992 C11H13+ 1 145.1012 -13.49
146.1024 C10[13]CH13+ 1 146.1051 -18.57
147.0774 C10H11O+ 1 147.0804 -20.52
147.1146 C11H15+ 1 147.1168 -14.89
149.0952 C10H13O+ 1 149.0961 -5.72
151.0741 C9H11O2+ 1 151.0754 -8.09
155.0836 C12H11+ 1 155.0855 -12.75
157.1 C12H13+ 1 157.1012 -7.77
159.079 C11H11O+ 1 159.0804 -8.98
159.1142 C12H15+ 1 159.1168 -16.73
161.0941 C11H13O+ 1 161.0961 -12.26
163.0738 C10H11O2+ 1 163.0754 -9.7
163.1102 C11H15O+ 1 163.1117 -9.57
167.0845 C13H11+ 1 167.0855 -6.24
169.1007 C13H13+ 1 169.1012 -2.72
171.0792 C12H11O+ 1 171.0804 -7.42
171.1157 C13H15+ 1 171.1168 -6.7
173.0954 C12H13O+ 1 173.0961 -4.1
174.1003 C12H14O+ 1 174.1039 -20.81
175.1112 C12H15O+ 1 175.1117 -3.06
177.0874 C11H13O2+ 1 177.091 -20.23
179.1052 C11H15O2+ 1 179.1067 -7.87
181.0991 C14H13+ 1 181.1012 -11.55
183.0809 C13H11O+ 1 183.0804 2.52
183.1155 C14H15+ 1 183.1168 -7.16
184.1201 C14H16+ 1 184.1247 -24.86
185.0951 C13H13O+ 1 185.0961 -5.5
185.13 C14H17+ 1 185.1325 -13.64
187.1099 C13H15O+ 1 187.1117 -9.83
188.1158 C12[13]CH15O+ 1 188.1156 1.01
189.0897 C12H13O2+ 1 189.091 -6.68
189.1238 C13H17O+ 1 189.1274 -19.01
191.105 C12H15O2+ 1 191.1067 -8.68
193.1009 C15H13+ 1 193.1012 -1.62
195.1144 C15H15+ 1 195.1168 -12.37
196.1212 C15H16+ 1 196.1247 -17.66
197.0948 C14H13O+ 1 197.0961 -6.65
197.1317 C15H17+ 1 197.1325 -4.03
198.1014 C13[13]CH13O+ 1 198.1 7.34
198.1359 C14[13]CH17+ 1 198.1364 -2.65
199.1112 C14H15O+ 1 199.1117 -2.89
199.1449 C15H19+ 1 199.1481 -16.32
201.1253 C14H17O+ 1 201.1274 -10.26
202.1336 C14H18O+ 1 202.1352 -7.84
203.1056 C13H15O2+ 1 203.1067 -5.21
203.1415 C14H19O+ 1 203.143 -7.48
205.101 C16H13+ 1 205.1012 -0.93
205.1182 C13H17O2+ 1 205.1223 -20.05
207.1157 C16H15+ 1 207.1168 -5.56
208.1223 C16H16+ 1 208.1247 -11.39
209.0961 C15H13O+ 1 209.0961 0.01
209.1328 C16H17+ 1 209.1325 1.61
210.1362 C16H18+ 1 210.1403 -19.29
211.1099 C15H15O+ 1 211.1117 -8.77
211.1465 C16H19+ 1 211.1481 -7.8
212.1517 C16H20+ 1 212.156 -20.12
213.1266 C15H17O+ 1 213.1274 -3.91
214.131 C15H18O+ 1 214.1352 -19.91
215.1064 C14H15O2+ 1 215.1067 -1.27
215.1425 C15H19O+ 1 215.143 -2.69
217.1216 C14H17O2+ 1 217.1223 -3.48
219.1177 C17H15+ 2 219.1168 3.88
221.1306 C17H17+ 1 221.1325 -8.6
222.1375 C16[13]CH17+ 1 222.1364 5.05
223.1111 C16H15O+ 1 223.1117 -2.71
223.1463 C17H19+ 1 223.1481 -8.12
224.115 C16H16O+ 1 224.1196 -20.4
224.151 C17H20+ 1 224.156 -22.3
225.1256 C16H17O+ 1 225.1274 -7.76
225.1622 C17H21+ 1 225.1638 -6.9
227.1419 C16H19O+ 1 227.143 -4.97
229.125 C15H17O2+ 1 229.1223 11.58
231.1371 C15H19O2+ 1 231.138 -3.54
233.1174 C14H17O3+ 1 233.1172 0.92
234.1368 C18H18+ 1 234.1403 -15.15
235.1463 C18H19+ 1 235.1481 -7.96
237.1258 C17H17O+ 1 237.1274 -6.84
237.163 C18H21+ 1 237.1638 -3.37
238.1705 C18H22+ 1 238.1716 -4.49
239.1427 C17H19O+ 1 239.143 -1.58
239.1794 C18H23+ 2 239.1794 -0.06
240.1443 C16[13]CH19O+ 1 240.1469 -10.95
241.122 C16H17O2+ 1 241.1223 -1.15
241.1567 C17H21O+ 1 241.1587 -8.41
243.1382 C16H19O2+ 1 243.138 0.82
247.1471 C19H19+ 1 247.1481 -4.15
249.1284 C18H17O+ 2 249.1274 3.94
249.1636 C19H21+ 2 249.1638 -0.88
250.0851 C13H14O5+ 1 250.0836 6.15
250.1315 C18H18O+ 1 250.1352 -14.7
251.141 C18H19O+ 1 251.143 -8.1
251.1752 C19H23+ 1 251.1794 -17.01
252.1465 C17[13]CH19O+ 1 252.1469 -1.91
253.1247 C17H17O2+ 1 253.1223 9.31
253.1582 C18H21O+ 1 253.1587 -1.96
254.1612 C18H22O+ 1 254.1665 -20.86
255.1381 C17H19O2+ 1 255.138 0.63
255.174 C18H23O+ 2 255.1743 -1.31
257.1514 C17H21O2+ 1 257.1536 -8.74
259.1677 C17H23O2+ 1 259.1693 -6.15
261.1617 C20H21+ 1 261.1638 -7.89
263.1416 C19H19O+ 1 263.143 -5.53
265.1586 C19H21O+ 2 265.1587 -0.34
266.1641 C19H22O+ 1 266.1665 -8.99
267.1383 C18H19O2+ 1 267.138 1.13
267.1724 C19H23O+ 1 267.1743 -7.19
268.1444 C17[13]CH19O2+ 1 268.1419 9.61
268.1784 C18[13]CH23O+ 1 268.1782 0.59
269.1532 C18H21O2+ 1 269.1536 -1.36
270.1558 C18H22O2+ 1 270.1614 -20.89
271.1323 C17H19O3+ 1 271.1329 -1.93
271.1673 C18H23O2+ 1 271.1693 -7.06
273.1502 C17H21O3+ 1 273.1485 6.16
277.1581 C20H21O+ 2 277.1587 -2.29
279.1741 C20H23O+ 2 279.1743 -1.01
280.1781 C19[13]CH23O+ 1 280.1782 -0.6
281.1542 C19H21O2+ 1 281.1536 2.13
283.1692 C19H23O2+ 1 283.1693 -0.15
284.1763 C19H24O2+ 1 284.1771 -2.88
285.144 C18H21O3+ 1 285.1485 -15.93
285.1847 C19H25O2+ 1 285.1849 -0.71
286.1869 C18[13]CH25O2+ 1 286.1888 -6.69
289.1401 C17H21O4+ 1 289.1434 -11.61
289.158 C21H21O+ 2 289.1587 -2.49
295.1682 C20H23O2+ 1 295.1693 -3.5
296.1767 C19[13]CH23O2+ 1 296.1732 11.85
297.1844 C20H25O2+ 1 297.1849 -1.57
298.192 C19[13]CH25O2+ 1 298.1888 10.7
299.1621 C19H23O3+ 1 299.1642 -6.79
301.1759 C19H25O3+ 1 301.1798 -13.1
307.1694 C21H23O2+ 1 307.1693 0.4
308.1701 C20[13]CH23O2+ 1 308.1732 -9.87
313.1813 C20H25O3+ 1 313.1798 4.64
314.1826 C19[13]CH25O3+ 1 314.1837 -3.52
315.1939 C20H27O3+ 1 315.1955 -4.88
325.1789 C21H25O3+ 1 325.1798 -2.96
326.1823 C20[13]CH25O3+ 1 326.1837 -4.39
331.1927 C20H27O4+ 1 331.1904 7.07
343.1885 C21H27O4+ 1 343.1904 -5.63
344.194 C20[13]CH27O4+ 1 344.1943 -0.95
361.2017 C21H29O5+ 1 361.201 2.07
362.2089 C20[13]CH29O5+ 1 362.2049 11.04
379.2114 C21H31O6+ 1 379.2115 -0.3
380.2134 C20[13]CH31O6+ 1 380.2154 -5.41
PK$NUM_PEAK: 155
PK$PEAK: m/z int. rel.int.
119.0836 552 122
121.0647 604 133
123.0788 368 81
125.0605 304 67
131.0839 1140 252
133.1013 680 150
135.0799 744 165
137.0589 548 121
139.0738 896 198
143.0835 1564 346
145.0631 360 79
145.0992 1772 393
146.1024 324 71
147.0774 1040 230
147.1146 872 193
149.0952 964 213
151.0741 380 84
155.0836 1232 273
157.1 1748 387
159.079 656 145
159.1142 840 186
161.0941 1312 291
163.0738 364 80
163.1102 580 128
167.0845 404 89
169.1007 1240 275
171.0792 856 189
171.1157 1680 372
173.0954 2120 470
174.1003 512 113
175.1112 1260 279
177.0874 476 105
179.1052 616 136
181.0991 920 204
183.0809 436 96
183.1155 1432 317
184.1201 568 125
185.0951 1032 228
185.13 572 126
187.1099 1444 320
188.1158 312 69
189.0897 960 212
189.1238 484 107
191.105 380 84
193.1009 564 125
195.1144 1168 259
196.1212 364 80
197.0948 1044 231
197.1317 1588 352
198.1014 324 71
198.1359 416 92
199.1112 1292 286
199.1449 520 115
201.1253 660 146
202.1336 372 82
203.1056 376 83
203.1415 316 70
205.101 684 151
205.1182 456 101
207.1157 1304 289
208.1223 388 86
209.0961 708 157
209.1328 1532 339
210.1362 660 146
211.1099 1312 291
211.1465 1036 229
212.1517 504 111
213.1266 1400 310
214.131 376 83
215.1064 384 85
215.1425 508 112
217.1216 760 168
219.1177 528 117
221.1306 1788 396
222.1375 388 86
223.1111 1248 276
223.1463 1316 291
224.115 368 81
224.151 412 91
225.1256 1308 290
225.1622 696 154
227.1419 1600 354
229.125 340 75
231.1371 464 102
233.1174 400 88
234.1368 408 90
235.1463 852 188
237.1258 1312 291
237.163 612 135
238.1705 612 135
239.1427 4148 920
239.1794 448 99
240.1443 1352 299
241.122 468 103
241.1567 1132 251
243.1382 588 130
247.1471 1140 252
249.1284 672 149
249.1636 824 182
250.0851 332 73
250.1315 532 117
251.141 1560 346
251.1752 304 67
252.1465 340 75
253.1247 368 81
253.1582 804 178
254.1612 380 84
255.1381 1104 244
255.174 592 131
257.1514 1192 264
259.1677 300 66
261.1617 588 130
263.1416 444 98
265.1586 3564 790
266.1641 2104 466
267.1383 932 206
267.1724 4504 999
268.1444 332 73
268.1784 888 196
269.1532 536 118
270.1558 304 67
271.1323 528 117
271.1673 412 91
273.1502 348 77
277.1581 724 160
279.1741 1964 435
280.1781 572 126
281.1542 516 114
283.1692 2824 626
284.1763 2672 592
285.144 436 96
285.1847 2640 585
286.1869 464 102
289.1401 352 78
289.158 840 186
295.1682 2000 443
296.1767 592 131
297.1844 1980 439
298.192 440 97
299.1621 688 152
301.1759 428 94
307.1694 3312 734
308.1701 764 169
313.1813 1932 428
314.1826 560 124
315.1939 528 117
325.1789 3996 886
326.1823 1248 276
331.1927 664 147
343.1885 3324 737
344.194 1332 295
361.2017 1480 328
362.2089 396 87
379.2114 2428 538
380.2134 892 197
//