ACCESSION: MSBNK-Athens_Univ-AU283804
RECORD_TITLE: 6-beta-Hydroxycortisol; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 4.409 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$FOCUSED_ION: BASE_PEAK 379.2104
MS$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: splash10-008a-0960000000-9f2c915029e98c3d745e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0561 C9H7+ 1 115.0542 16.61
117.0681 C9H9+ 1 117.0699 -15.55
119.0855 C9H11+ 1 119.0855 -0.19
121.0636 C8H9O+ 1 121.0648 -9.49
123.08 C8H11O+ 1 123.0804 -3.46
128.0607 C10H8+ 1 128.0621 -10.6
129.0695 C10H9+ 1 129.0699 -2.77
131.0842 C10H11+ 1 131.0855 -10.4
133.0621 C9H9O+ 1 133.0648 -20.36
133.0997 C10H13+ 1 133.1012 -11.21
135.0804 C9H11O+ 1 135.0804 -0.15
137.0584 C8H9O2+ 1 137.0597 -9.78
139.0737 C8H11O2+ 1 139.0754 -11.76
141.069 C11H9+ 1 141.0699 -6.28
142.0764 C11H10+ 1 142.0777 -9.26
143.0839 C11H11+ 1 143.0855 -11.1
144.0905 C11H12+ 1 144.0934 -19.56
145.0627 C10H9O+ 1 145.0648 -14.69
145.0997 C11H13+ 1 145.1012 -10.36
147.0795 C10H11O+ 1 147.0804 -6.21
147.1158 C11H15+ 1 147.1168 -7.19
149.0943 C10H13O+ 1 149.0961 -12.26
151.0734 C9H11O2+ 1 151.0754 -13.03
154.0754 C12H10+ 1 154.0777 -15.15
155.0844 C12H11+ 1 155.0855 -7.39
156.0905 C12H12+ 1 156.0934 -18.21
157.0998 C12H13+ 1 157.1012 -8.7
158.1062 C12H14+ 1 158.109 -17.79
159.0787 C11H11O+ 1 159.0804 -11.16
159.1151 C12H15+ 1 159.1168 -10.74
161.0948 C11H13O+ 1 161.0961 -8.2
163.075 C10H11O2+ 1 163.0754 -2.43
165.0699 C13H9+ 1 165.0699 0
165.089 C10H13O2+ 1 165.091 -12.28
167.0853 C13H11+ 1 167.0855 -1.19
168.0919 C13H12+ 1 168.0934 -8.63
169.0996 C13H13+ 1 169.1012 -9.28
170.1073 C12[13]CH13+ 1 170.1051 13.14
171.0783 C12H11O+ 1 171.0804 -12.58
171.115 C13H15+ 1 171.1168 -10.72
172.0846 C12H12O+ 1 172.0883 -21.36
172.1184 C12[13]CH15+ 1 172.1207 -13.31
173.0937 C12H13O+ 1 173.0961 -13.62
173.1329 C13H17+ 1 173.1325 2.54
174.1004 C11[13]CH13O+ 1 174.1 2.18
175.111 C12H15O+ 1 175.1117 -4.4
179.0849 C14H11+ 1 179.0855 -3.28
180.091 C14H12+ 1 180.0934 -12.8
181.0995 C14H13+ 1 181.1012 -9.11
182.1046 C14H14+ 1 182.109 -24.3
183.0798 C13H11O+ 1 183.0804 -3.55
183.1158 C14H15+ 1 183.1168 -5.81
184.0853 C13H12O+ 1 184.0883 -16.11
184.1207 C13[13]CH15+ 1 184.1207 -0.18
185.0954 C13H13O+ 1 185.0961 -3.58
185.1316 C14H17+ 1 185.1325 -4.86
186.1015 C13H14O+ 1 186.1039 -13.17
187.1103 C13H15O+ 1 187.1117 -7.95
189.0888 C12H13O2+ 1 189.091 -11.46
189.128 C13H17O+ 1 189.1274 3.27
191.1046 C12H15O2+ 1 191.1067 -10.98
192.0912 C15H12+ 1 192.0934 -11.2
193.0999 C15H13+ 1 193.1012 -6.44
194.1056 C15H14+ 1 194.109 -17.41
195.1151 C15H15+ 1 195.1168 -8.87
196.0863 C14H12O+ 1 196.0883 -10.27
196.1216 C14[13]CH15+ 1 196.1207 4.69
197.0929 C14H13O+ 1 197.0961 -16.01
197.1317 C15H17+ 1 197.1325 -3.85
198.0976 C13[13]CH13O+ 1 198.1 -12.05
198.135 C14[13]CH17+ 1 198.1364 -7.09
199.1099 C14H15O+ 1 199.1117 -9
199.1459 C15H19+ 1 199.1481 -11.14
200.1211 C14H16O+ 2 200.1196 7.73
201.1259 C14H17O+ 1 201.1274 -7.55
205.0986 C16H13+ 1 205.1012 -12.76
206.1091 C16H14+ 1 206.109 0.34
207.1146 C16H15+ 1 207.1168 -10.53
208.1222 C16H16+ 1 208.1247 -11.71
209.0946 C15H13O+ 1 209.0961 -7.12
209.1323 C16H17+ 1 209.1325 -0.82
210.1009 C15H14O+ 1 210.1039 -14.37
211.1104 C15H15O+ 1 211.1117 -6.31
211.1461 C16H19+ 1 211.1481 -9.7
212.1165 C15H16O+ 1 212.1196 -14.24
212.1528 C16H20+ 1 212.156 -14.66
213.1258 C15H17O+ 1 213.1274 -7.4
213.162 C16H21+ 1 213.1638 -8.13
214.1296 C14[13]CH17O+ 1 214.1313 -8.03
214.1368 C15H18O+ 2 214.1352 7.59
215.1068 C14H15O2+ 1 215.1067 0.52
215.144 C15H19O+ 2 215.143 4.23
219.1137 C17H15+ 1 219.1168 -14.09
220.1211 C17H16+ 1 220.1247 -15.98
221.0991 C9H17O6+ 2 221.102 -12.77
221.1299 C17H17+ 1 221.1325 -11.81
222.1006 C16H14O+ 1 222.1039 -15.02
222.136 C17H18+ 1 222.1403 -19.42
223.1107 C16H15O+ 1 223.1117 -4.59
223.1467 C17H19+ 1 223.1481 -6.3
224.1156 C16H16O+ 1 224.1196 -17.7
224.1544 C17H20+ 1 224.156 -7.06
225.1259 C16H17O+ 1 225.1274 -6.5
225.1632 C17H21+ 1 225.1638 -2.69
226.1341 C16H18O+ 1 226.1352 -4.9
227.1425 C16H19O+ 1 227.143 -2.44
230.1089 C18H14+ 1 230.109 -0.43
231.1166 C18H15+ 1 231.1168 -1.18
232.1262 C18H16+ 2 232.1247 6.72
233.1304 C18H17+ 1 233.1325 -8.82
235.1095 C17H15O+ 1 235.1117 -9.34
235.1455 C18H19+ 1 235.1481 -11.38
236.1162 C17H16O+ 1 236.1196 -14.32
236.1523 C18H20+ 1 236.156 -15.66
237.1258 C17H17O+ 1 237.1274 -6.81
237.1624 C18H21+ 1 237.1638 -5.62
238.1326 C17H18O+ 1 238.1352 -10.93
238.1696 C18H22+ 1 238.1716 -8.27
239.1434 C17H19O+ 2 239.143 1.61
239.1773 C18H23+ 1 239.1794 -8.75
240.1503 C17H20O+ 1 240.1509 -2.29
241.1209 C16H17O2+ 1 241.1223 -6.04
241.1586 C17H21O+ 2 241.1587 -0.27
246.1368 C19H18+ 1 246.1403 -14.11
247.1446 C19H19+ 1 247.1481 -14.22
249.1225 C18H17O+ 1 249.1274 -19.82
249.1605 C19H21+ 1 249.1638 -13.13
251.1418 C18H19O+ 1 251.143 -4.76
252.1486 C18H20O+ 1 252.1509 -8.94
253.158 C18H21O+ 1 253.1587 -2.86
255.1398 C17H19O2+ 1 255.138 7.16
255.174 C18H23O+ 2 255.1743 -1.23
265.1575 C19H21O+ 1 265.1587 -4.67
266.1658 C19H22O+ 2 266.1665 -2.74
267.1397 C18H19O2+ 1 267.138 6.4
267.1715 C19H23O+ 1 267.1743 -10.49
268.1744 C18[13]CH23O+ 1 268.1782 -14.22
269.1516 C18H21O2+ 1 269.1536 -7.44
270.156 C18H22O2+ 1 270.1614 -20.19
279.1711 C20H23O+ 1 279.1743 -11.46
283.168 C19H23O2+ 1 283.1693 -4.6
284.176 C19H24O2+ 1 284.1771 -3.89
285.1838 C19H25O2+ 1 285.1849 -3.95
295.1694 C20H23O2+ 1 295.1693 0.59
307.1682 C21H23O2+ 1 307.1693 -3.58
PK$NUM_PEAK: 145
PK$PEAK: m/z int. rel.int.
115.0561 348 118
117.0681 768 262
119.0855 836 285
121.0636 1012 345
123.08 340 116
128.0607 1308 446
129.0695 772 263
131.0842 2232 762
133.0621 308 105
133.0997 1168 399
135.0804 1060 362
137.0584 524 179
139.0737 904 308
141.069 500 170
142.0764 416 142
143.0839 2772 947
144.0905 700 239
145.0627 620 211
145.0997 2924 999
147.0795 1104 377
147.1158 1244 425
149.0943 916 312
151.0734 344 117
154.0754 444 151
155.0844 1860 635
156.0905 484 165
157.0998 1768 604
158.1062 440 150
159.0787 1196 408
159.1151 952 325
161.0948 1348 460
163.075 484 165
165.0699 564 192
165.089 336 114
167.0853 1304 445
168.0919 576 196
169.0996 2456 839
170.1073 452 154
171.0783 1272 434
171.115 1880 642
172.0846 400 136
172.1184 380 129
173.0937 2380 813
173.1329 556 189
174.1004 408 139
175.111 824 281
179.0849 744 254
180.091 480 163
181.0995 2124 725
182.1046 876 299
183.0798 312 106
183.1158 2600 888
184.0853 300 102
184.1207 588 200
185.0954 876 299
185.1316 984 336
186.1015 368 125
187.1103 1628 556
189.0888 724 247
189.128 404 138
191.1046 396 135
192.0912 500 170
193.0999 1284 438
194.1056 560 191
195.1151 2528 863
196.0863 324 110
196.1216 572 195
197.0929 992 338
197.1317 1744 595
198.0976 308 105
198.135 476 162
199.1099 752 256
199.1459 612 209
200.1211 436 148
201.1259 508 173
205.0986 668 228
206.1091 1264 431
207.1146 1772 605
208.1222 700 239
209.0946 544 185
209.1323 1912 653
210.1009 312 106
211.1104 1300 444
211.1461 1256 429
212.1165 376 128
212.1528 468 159
213.1258 1540 526
213.162 388 132
214.1296 320 109
214.1368 300 102
215.1068 432 147
215.144 356 121
219.1137 804 274
220.1211 344 117
221.0991 384 131
221.1299 1204 411
222.1006 316 107
222.136 360 122
223.1107 1152 393
223.1467 1560 532
224.1156 492 168
224.1544 540 184
225.1259 1148 392
225.1632 1044 356
226.1341 360 122
227.1425 704 240
230.1089 304 103
231.1166 340 116
232.1262 592 202
233.1304 536 183
235.1095 420 143
235.1455 696 237
236.1162 316 107
236.1523 340 116
237.1258 1040 355
237.1624 816 278
238.1326 512 174
238.1696 776 265
239.1434 1880 642
239.1773 556 189
240.1503 680 232
241.1209 380 129
241.1586 756 258
246.1368 312 106
247.1446 840 286
249.1225 596 203
249.1605 868 296
251.1418 1248 426
252.1486 448 153
253.158 500 170
255.1398 372 127
255.174 400 136
265.1575 1040 355
266.1658 1200 409
267.1397 508 173
267.1715 1288 440
268.1744 372 127
269.1516 956 326
270.156 364 124
279.1711 352 120
283.168 512 174
284.176 1060 362
285.1838 636 217
295.1694 380 129
307.1682 376 128
//
