ACCESSION: MSBNK-Athens_Univ-AU283802
RECORD_TITLE: 6-beta-Hydroxycortisol; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 4.425 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: splash10-004i-0296000000-00f8ca869a5c810517a4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
117.0692 C9H9+ 1 117.0699 -5.71
121.0632 C8H9O+ 1 121.0648 -13.33
123.0795 C8H11O+ 1 123.0804 -7.58
131.0835 C10H11+ 1 131.0855 -15.62
135.0779 C9H11O+ 1 135.0804 -18.93
137.0583 C8H9O2+ 1 137.0597 -10.39
139.073 C8H11O2+ 1 139.0754 -17.18
143.0823 C11H11+ 1 143.0855 -22.68
145.0996 C11H13+ 1 145.1012 -10.53
147.0794 C10H11O+ 1 147.0804 -6.96
147.1156 C11H15+ 1 147.1168 -8.05
149.0948 C10H13O+ 1 149.0961 -8.4
151.0748 C9H11O2+ 1 151.0754 -4.01
155.0675 C8H11O3+ 1 155.0703 -17.78
155.085 C12H11+ 1 155.0855 -3.51
157.1008 C12H13+ 1 157.1012 -2.54
159.0785 C11H11O+ 1 159.0804 -12.48
161.095 C11H13O+ 1 161.0961 -6.59
163.1079 C11H15O+ 1 163.1117 -23.53
165.0894 C10H13O2+ 1 165.091 -9.82
169.0995 C13H13+ 1 169.1012 -9.68
171.0773 C12H11O+ 1 171.0804 -18.61
171.1153 C13H15+ 1 171.1168 -8.92
173.0951 C12H13O+ 1 173.0961 -5.7
175.111 C12H15O+ 1 175.1117 -4.18
179.1038 C11H15O2+ 1 179.1067 -15.71
181.099 C14H13+ 1 181.1012 -12.16
183.1154 C14H15+ 1 183.1168 -7.75
185.0945 C13H13O+ 1 185.0961 -8.87
187.1107 C13H15O+ 1 187.1117 -5.61
189.0903 C12H13O2+ 1 189.091 -3.84
191.1064 C12H15O2+ 1 191.1067 -1.17
193.1191 C12H17O2+ 1 193.1223 -16.78
195.118 C15H15+ 2 195.1168 6.05
197.0942 C14H13O+ 1 197.0961 -9.82
197.1302 C15H17+ 1 197.1325 -11.67
199.1107 C14H15O+ 1 199.1117 -5.19
201.1252 C14H17O+ 1 201.1274 -10.88
203.106 C13H15O2+ 1 203.1067 -3.36
205.1209 C13H17O2+ 1 205.1223 -6.88
207.1154 C16H15+ 1 207.1168 -6.88
209.0911 C15H13O+ 1 209.0961 -23.74
209.1293 C16H17+ 1 209.1325 -15.3
210.1356 C15[13]CH17+ 1 210.1364 -3.93
211.1117 C15H15O+ 1 211.1117 -0.05
211.1485 C16H19+ 1 211.1481 1.72
213.1267 C15H17O+ 1 213.1274 -3.06
215.1057 C14H15O2+ 1 215.1067 -4.46
215.1425 C15H19O+ 1 215.143 -2.29
217.1213 C14H17O2+ 1 217.1223 -4.74
219.114 C17H15+ 1 219.1168 -12.95
221.1324 C17H17+ 1 221.1325 -0.21
223.1136 C16H15O+ 2 223.1117 8.18
223.1456 C17H19+ 1 223.1481 -11.14
224.1553 C17H20+ 1 224.156 -2.76
225.1267 C16H17O+ 1 225.1274 -2.87
225.1709 C10H25O5+ 1 225.1697 5.48
226.129 C15[13]CH17O+ 1 226.1313 -9.95
227.1417 C16H19O+ 1 227.143 -5.77
229.1228 C15H17O2+ 1 229.1223 2.3
231.1375 C15H19O2+ 1 231.138 -2.04
233.1163 C14H17O3+ 1 233.1172 -4.12
235.1345 C14H19O3+ 1 235.1329 7
235.1457 C18H19+ 1 235.1481 -10.4
236.151 C18H20+ 1 236.156 -21.06
237.1258 C17H17O+ 1 237.1274 -6.77
237.1607 C18H21+ 1 237.1638 -12.85
239.1426 C17H19O+ 1 239.143 -1.9
239.1777 C18H23+ 1 239.1794 -7.23
240.1455 C16[13]CH19O+ 1 240.1469 -5.98
241.1222 C16H17O2+ 1 241.1223 -0.65
241.1588 C17H21O+ 2 241.1587 0.35
242.1609 C17H22O+ 1 242.1665 -23.09
243.1377 C16H19O2+ 1 243.138 -1.02
245.1528 C16H21O2+ 1 245.1536 -3.23
247.1474 C19H19+ 1 247.1481 -2.82
248.1508 C19H20+ 1 248.156 -20.73
249.1271 C18H17O+ 2 249.1274 -1.2
249.1625 C19H21+ 1 249.1638 -5.14
251.1441 C18H19O+ 2 251.143 4.31
253.1165 C17H17O2+ 1 253.1223 -22.87
253.1564 C18H21O+ 1 253.1587 -8.88
255.136 C17H19O2+ 1 255.138 -7.62
256.1791 C18H24O+ 1 256.1822 -12.02
257.1519 C17H21O2+ 1 257.1536 -6.45
259.1698 C17H23O2+ 1 259.1693 2
261.1608 C20H21+ 1 261.1638 -11.37
263.1425 C19H19O+ 2 263.143 -2.09
264.1449 C18[13]CH19O+ 1 264.1469 -7.68
265.1574 C19H21O+ 1 265.1587 -4.78
266.1618 C19H22O+ 1 266.1665 -17.86
267.1379 C18H19O2+ 1 267.138 -0.2
267.1732 C19H23O+ 1 267.1743 -4.44
268.1384 C17[13]CH19O2+ 1 268.1419 -12.9
268.1798 C18[13]CH23O+ 1 268.1782 5.85
269.1525 C18H21O2+ 1 269.1536 -4.27
269.1906 C19H25O+ 2 269.19 2.3
271.1314 C17H19O3+ 1 271.1329 -5.41
271.1458 C21H19+ 1 271.1481 -8.44
277.16 C20H21O+ 2 277.1587 4.89
279.1728 C20H23O+ 1 279.1743 -5.49
280.1759 C19[13]CH23O+ 1 280.1782 -8.42
281.1525 C19H21O2+ 1 281.1536 -3.92
282.1603 C19H22O2+ 1 282.1614 -3.84
283.1693 C19H23O2+ 1 283.1693 0.21
284.1734 C19H24O2+ 1 284.1771 -12.82
285.1467 C18H21O3+ 1 285.1485 -6.37
285.184 C19H25O2+ 1 285.1849 -3.01
286.1887 C18[13]CH25O2+ 1 286.1888 -0.29
289.1566 C21H21O+ 1 289.1587 -7.15
290.1634 C20[13]CH21O+ 1 290.1626 2.7
295.1671 C20H23O2+ 1 295.1693 -7.38
296.1698 C19[13]CH23O2+ 1 296.1732 -11.49
297.1842 C20H25O2+ 1 297.1849 -2.34
298.1877 C19[13]CH25O2+ 1 298.1888 -3.84
299.164 C19H23O3+ 1 299.1642 -0.47
301.1783 C19H25O3+ 1 301.1798 -5.2
303.1942 C19H27O3+ 1 303.1955 -4.26
307.1678 C21H23O2+ 1 307.1693 -4.68
308.1737 C20[13]CH23O2+ 1 308.1732 1.89
313.1792 C20H25O3+ 1 313.1798 -2.06
314.1843 C19[13]CH25O3+ 1 314.1837 1.85
315.1963 C20H27O3+ 1 315.1955 2.63
317.1711 C19H25O4+ 1 317.1747 -11.53
325.1785 C21H25O3+ 1 325.1798 -3.96
326.1836 C20[13]CH25O3+ 1 326.1837 -0.34
331.1905 C20H27O4+ 1 331.1904 0.24
343.1891 C21H27O4+ 1 343.1904 -3.72
344.1938 C20[13]CH27O4+ 1 344.1943 -1.45
361.2006 C21H29O5+ 1 361.201 -0.93
362.2003 C20[13]CH29O5+ 1 362.2049 -12.52
379.2097 C21H31O6+ 1 379.2115 -4.84
380.2137 C20[13]CH31O6+ 1 380.2154 -4.41
PK$NUM_PEAK: 133
PK$PEAK: m/z int. rel.int.
117.0692 308 22
121.0632 336 25
123.0795 312 23
131.0835 340 25
135.0779 356 26
137.0583 496 36
139.073 584 43
143.0823 460 34
145.0996 1044 77
147.0794 720 53
147.1156 324 24
149.0948 616 45
151.0748 412 30
155.0675 536 39
155.085 432 32
157.1008 340 25
159.0785 380 28
161.095 972 72
163.1079 300 22
165.0894 372 27
169.0995 552 41
171.0773 660 49
171.1153 572 42
173.0951 1280 95
175.111 524 39
179.1038 472 35
181.099 380 28
183.1154 592 44
185.0945 616 45
187.1107 960 71
189.0903 416 30
191.1064 300 22
193.1191 324 24
195.118 408 30
197.0942 300 22
197.1302 388 28
199.1107 752 56
201.1252 392 29
203.106 468 34
205.1209 512 38
207.1154 696 51
209.0911 316 23
209.1293 892 66
210.1356 300 22
211.1117 932 69
211.1485 500 37
213.1267 668 49
215.1057 460 34
215.1425 352 26
217.1213 836 62
219.114 336 25
221.1324 1036 77
223.1136 472 35
223.1456 772 57
224.1553 308 22
225.1267 928 69
225.1709 300 22
226.129 312 23
227.1417 824 61
229.1228 540 40
231.1375 412 30
233.1163 452 33
235.1345 376 28
235.1457 564 42
236.151 328 24
237.1258 1316 98
237.1607 632 47
239.1426 3644 271
239.1777 552 41
240.1455 728 54
241.1222 492 36
241.1588 1308 97
242.1609 340 25
243.1377 688 51
245.1528 508 37
247.1474 1408 104
248.1508 516 38
249.1271 1076 80
249.1625 724 53
251.1441 620 46
253.1165 304 22
253.1564 624 46
255.136 952 70
256.1791 360 26
257.1519 1680 125
259.1698 396 29
261.1608 716 53
263.1425 820 61
264.1449 300 22
265.1574 3648 271
266.1618 1216 90
267.1379 1324 98
267.1732 4408 328
268.1384 316 23
268.1798 788 58
269.1525 528 39
269.1906 472 35
271.1314 492 36
271.1458 380 28
277.16 628 46
279.1728 2304 171
280.1759 652 48
281.1525 604 45
282.1603 556 41
283.1693 4796 357
284.1734 2040 151
285.1467 700 52
285.184 4064 302
286.1887 756 56
289.1566 1256 93
290.1634 364 27
295.1671 2712 202
296.1698 424 31
297.1842 3252 242
298.1877 772 57
299.164 480 35
301.1783 640 47
303.1942 424 31
307.1678 4432 330
308.1737 1324 98
313.1792 3952 294
314.1843 1372 102
315.1963 1048 78
317.1711 448 33
325.1785 9312 693
326.1836 2168 161
331.1905 900 67
343.1891 8896 662
344.1938 2040 151
361.2006 4016 299
362.2003 1044 77
379.2097 13408 999
380.2137 3312 246
//
