ACCESSION: MSBNK-Athens_Univ-AU283805
RECORD_TITLE: 6-beta-Hydroxycortisol; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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$FOCUSED_ION: BASE_PEAK 379.2106
MS$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: splash10-0a5a-0930000000-53849de0fca2d30f313e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0543 C9H7+ 1 115.0542 0.41
117.0692 C9H9+ 1 117.0699 -5.97
119.0844 C9H11+ 1 119.0855 -9.54
121.0641 C8H9O+ 1 121.0648 -5.96
128.0613 C10H8+ 1 128.0621 -5.9
129.0688 C10H9+ 1 129.0699 -8.39
130.0746 C10H10+ 1 130.0777 -23.75
131.0847 C10H11+ 1 131.0855 -6.34
132.0565 C9H8O+ 1 132.057 -3.63
133.0622 C9H9O+ 1 133.0648 -19.43
133.1011 C10H13+ 1 133.1012 -0.45
135.0792 C9H11O+ 1 135.0804 -9.04
137.0586 C8H9O2+ 1 137.0597 -8.12
139.0737 C8H11O2+ 1 139.0754 -12.18
141.0693 C11H9+ 1 141.0699 -4.26
142.0768 C11H10+ 1 142.0777 -6.26
143.0839 C11H11+ 1 143.0855 -11.1
144.0902 C11H12+ 1 144.0934 -22.2
145.0638 C10H9O+ 1 145.0648 -6.7
145.1003 C11H13+ 1 145.1012 -6.16
147.0808 C10H11O+ 1 147.0804 2.11
147.1161 C11H15+ 1 147.1168 -4.92
149.0947 C10H13O+ 1 149.0961 -9.57
153.0695 C12H9+ 1 153.0699 -2.63
154.0776 C12H10+ 1 154.0777 -0.97
155.0844 C12H11+ 1 155.0855 -7.31
156.0918 C12H12+ 1 156.0934 -10.21
157.0647 C11H9O+ 1 157.0648 -0.64
157.1003 C12H13+ 1 157.1012 -5.48
158.071 C11H10O+ 1 158.0726 -10.32
159.0794 C11H11O+ 1 159.0804 -6.4
159.1156 C12H15+ 1 159.1168 -8
160.0865 C11H12O+ 1 160.0883 -10.73
161.0948 C11H13O+ 1 161.0961 -7.84
163.1104 C11H15O+ 1 163.1117 -8.17
165.0691 C13H9+ 1 165.0699 -4.67
166.077 C13H10+ 1 166.0777 -4.34
167.0837 C13H11+ 1 167.0855 -10.73
168.092 C13H12+ 1 168.0934 -7.78
169.0643 C12H9O+ 1 169.0648 -3
169.0998 C13H13+ 1 169.1012 -8.38
170.1054 C13H14+ 1 170.109 -20.98
171.0791 C12H11O+ 1 171.0804 -7.68
171.1151 C13H15+ 1 171.1168 -10.38
172.0857 C12H12O+ 1 172.0883 -15.06
172.1215 C13H16+ 1 172.1247 -18.3
173.0954 C12H13O+ 1 173.0961 -3.75
175.1094 C12H15O+ 1 175.1117 -13.19
178.0759 C14H10+ 1 178.0777 -10.22
179.084 C14H11+ 1 179.0855 -8.33
180.0913 C14H12+ 1 180.0934 -11.58
181.1 C14H13+ 1 181.1012 -6.63
182.1066 C14H14+ 1 182.109 -13.21
183.0792 C13H11O+ 1 183.0804 -6.57
183.1158 C14H15+ 1 183.1168 -5.71
184.1204 C14H16+ 1 184.1247 -23.09
185.0949 C13H13O+ 1 185.0961 -6.33
185.1311 C14H17+ 1 185.1325 -7.18
187.1103 C13H15O+ 1 187.1117 -7.65
191.0834 C15H11+ 1 191.0855 -11.26
192.0903 C15H12+ 1 192.0934 -15.75
193.1007 C15H13+ 1 193.1012 -2.7
194.1062 C15H14+ 1 194.109 -14.25
195.0801 C14H11O+ 1 195.0804 -1.53
195.1161 C15H15+ 1 195.1168 -3.56
196.0865 C14H12O+ 1 196.0883 -9.23
196.1232 C15H16+ 1 196.1247 -7.59
197.0958 C14H13O+ 1 197.0961 -1.67
197.1328 C15H17+ 1 197.1325 1.59
198.1363 C15H18+ 1 198.1403 -20.07
199.1108 C14H15O+ 1 199.1117 -4.7
199.1473 C15H19+ 1 199.1481 -4.23
200.1161 C14H16O+ 1 200.1196 -17.32
201.1244 C14H17O+ 1 201.1274 -14.82
203.0861 C16H11+ 1 203.0855 2.83
205.0986 C16H13+ 1 205.1012 -12.71
206.1068 C16H14+ 1 206.109 -10.72
207.115 C16H15+ 1 207.1168 -8.97
208.1202 C16H16+ 1 208.1247 -21.3
209.095 C15H13O+ 1 209.0961 -5.25
209.1319 C16H17+ 1 209.1325 -2.68
210.1399 C15[13]CH17+ 1 210.1364 16.88
211.1102 C15H15O+ 1 211.1117 -7.14
211.1502 C16H19+ 2 211.1481 9.69
212.1163 C15H16O+ 1 212.1196 -15.46
213.1257 C15H17O+ 1 213.1274 -7.83
217.1005 C17H13+ 1 217.1012 -2.92
219.1158 C17H15+ 1 219.1168 -4.7
220.1214 C17H16+ 1 220.1247 -14.69
221.1334 C17H17+ 2 221.1325 4.24
222.1013 C16H14O+ 1 222.1039 -11.82
222.1423 C17H18+ 2 222.1403 8.95
223.1106 C16H15O+ 1 223.1117 -4.95
223.1479 C17H19+ 1 223.1481 -1.06
224.1166 C16H16O+ 1 224.1196 -13.45
224.1544 C16[13]CH19+ 1 224.152 10.53
225.1262 C16H17O+ 1 225.1274 -5.44
225.1616 C17H21+ 1 225.1638 -9.49
227.1399 C16H19O+ 1 227.143 -13.84
228.1505 C16H20O+ 1 228.1509 -1.39
231.1155 C18H15+ 1 231.1168 -5.65
232.1277 C11H20O5+ 2 232.1305 -12.16
233.1327 C18H17+ 2 233.1325 1.16
234.136 C18H18+ 1 234.1403 -18.45
237.1275 C17H17O+ 2 237.1274 0.53
237.1665 C18H21+ 2 237.1638 11.34
238.1323 C17H18O+ 1 238.1352 -12.04
238.1737 C18H22+ 2 238.1716 8.69
239.1425 C17H19O+ 1 239.143 -2.26
241.1555 C17H21O+ 1 241.1587 -13.11
249.1252 C18H17O+ 1 249.1274 -8.8
249.1619 C19H21+ 1 249.1638 -7.68
251.1422 C18H19O+ 1 251.143 -3.31
252.1495 C18H20O+ 1 252.1509 -5.49
269.1499 C18H21O2+ 1 269.1536 -13.76
270.1598 C18H22O2+ 1 270.1614 -5.85
284.1767 C19H24O2+ 1 284.1771 -1.26
PK$NUM_PEAK: 117
PK$PEAK: m/z int. rel.int.
115.0543 736 277
117.0692 532 200
119.0844 1256 473
121.0641 1092 411
128.0613 1844 694
129.0688 1640 617
130.0746 560 210
131.0847 1912 720
132.0565 328 123
133.0622 308 116
133.1011 844 317
135.0792 576 216
137.0586 488 183
139.0737 436 164
141.0693 1268 477
142.0768 1180 444
143.0839 2652 999
144.0902 608 229
145.0638 656 247
145.1003 2016 759
147.0808 720 271
147.1161 732 275
149.0947 568 213
153.0695 1212 456
154.0776 1144 430
155.0844 2004 754
156.0918 1352 509
157.0647 596 224
157.1003 1868 703
158.071 348 131
159.0794 1048 394
159.1156 812 305
160.0865 444 167
161.0948 624 235
163.1104 532 200
165.0691 1620 610
166.077 788 296
167.0837 1500 565
168.092 1060 399
169.0643 304 114
169.0998 2564 965
170.1054 784 295
171.0791 880 331
171.1151 1292 486
172.0857 388 146
172.1215 512 192
173.0954 1024 385
175.1094 660 248
178.0759 604 227
179.084 1404 528
180.0913 816 307
181.1 1628 613
182.1066 776 292
183.0792 380 143
183.1158 2164 815
184.1204 544 204
185.0949 1232 464
185.1311 952 358
187.1103 628 236
191.0834 444 167
192.0903 744 280
193.1007 1636 616
194.1062 668 251
195.0801 348 131
195.1161 1748 658
196.0865 308 116
196.1232 632 238
197.0958 720 271
197.1328 1232 464
198.1363 344 129
199.1108 836 314
199.1473 596 224
200.1161 368 138
201.1244 300 113
203.0861 480 180
205.0986 752 283
206.1068 1224 461
207.115 1264 476
208.1202 816 307
209.095 428 161
209.1319 2168 816
210.1399 496 186
211.1102 1180 444
211.1502 636 239
212.1163 380 143
213.1257 796 299
217.1005 456 171
219.1158 540 203
220.1214 516 194
221.1334 688 259
222.1013 312 117
222.1423 336 126
223.1106 544 204
223.1479 1380 519
224.1166 460 173
224.1544 476 179
225.1262 552 207
225.1616 576 216
227.1399 356 134
228.1505 300 113
231.1155 452 170
232.1277 312 117
233.1327 380 143
234.136 344 129
237.1275 780 293
237.1665 340 128
238.1323 312 117
238.1737 448 168
239.1425 536 201
241.1555 468 176
249.1252 504 189
249.1619 316 119
251.1422 880 331
252.1495 424 159
269.1499 556 209
270.1598 332 125
284.1767 392 147
//
