ACCESSION: MSBNK-UFZ-WANA4099237762PH
RECORD_TITLE: 6-beta-Hydroxycortisol; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
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: 378.20423868
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.513 min
MS$FOCUSED_ION: BASE_PEAK 379.2118
MS$FOCUSED_ION: PRECURSOR_M/Z 379.2115
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3630457.5
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-052f-2910000000-ac10d536a7f83e533259
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0177 C3H3O+ 1 55.0178 -3.46
55.054 C4H7+ 1 55.0542 -3.89
67.0542 C5H7+ 1 67.0542 -0.2
69.0701 C5H9+ 1 69.0699 2.9
79.0544 C6H7+ 1 79.0542 2.54
81.0701 C6H9+ 1 81.0699 2.51
83.0494 C5H7O+ 1 83.0491 3.58
91.0545 C7H7+ 1 91.0542 2.95
93.0701 C7H9+ 1 93.0699 2.87
95.0494 C6H7O+ 1 95.0491 2.64
95.0858 C7H11+ 1 95.0855 2.79
97.065 C6H9O+ 1 97.0648 2.65
105.0702 C8H9+ 1 105.0699 2.68
107.0493 C7H7O+ 1 107.0491 1.71
107.0858 C8H11+ 1 107.0855 2.34
109.065 C7H9O+ 1 109.0648 2.02
109.1014 C8H13+ 1 109.1012 2.43
115.0545 C9H7+ 1 115.0542 1.99
117.0702 C9H9+ 1 117.0699 2.6
119.0859 C9H11+ 1 119.0855 2.87
121.0652 C8H9O+ 1 121.0648 3.46
121.1015 C9H13+ 1 121.1012 3.08
123.0806 C8H11O+ 1 123.0804 0.99
128.0624 C10H8+ 1 128.0621 2.77
129.0704 C10H9+ 1 129.0699 3.82
130.0782 C10H10+ 1 130.0777 3.91
131.0858 C10H11+ 1 131.0855 2.37
133.0652 C9H9O+ 1 133.0648 3.09
133.1016 C10H13+ 1 133.1012 2.91
135.0806 C9H11O+ 1 135.0804 1.13
139.0756 C8H11O2+ 1 139.0754 1.48
141.0702 C11H9+ 1 141.0699 2.6
142.0781 C11H10+ 1 142.0777 3.11
143.0859 C11H11+ 1 143.0855 2.45
144.0936 C11H12+ 1 144.0934 1.58
145.0655 C10H9O+ 1 145.0648 4.57
145.1015 C11H13+ 1 145.1012 2.19
147.0808 C10H11O+ 1 147.0804 2.33
147.1171 C11H15+ 1 147.1168 1.96
149.0964 C10H13O+ 1 149.0961 1.98
153.0701 C12H9+ 1 153.0699 1.44
154.0784 C12H10+ 1 154.0777 4.68
155.0859 C12H11+ 1 155.0855 2.19
156.0934 C12H12+ 1 156.0934 0.4
157.1017 C12H13+ 1 157.1012 3.21
159.081 C11H11O+ 1 159.0804 3.79
159.1174 C12H15+ 1 159.1168 3.35
161.0964 C11H13O+ 1 161.0961 1.76
165.0705 C13H9+ 1 165.0699 3.8
166.0783 C13H10+ 1 166.0777 3.6
167.0859 C13H11+ 1 167.0855 2.03
168.094 C13H12+ 1 168.0934 4.02
169.1017 C13H13+ 1 169.1012 2.82
171.081 C12H11O+ 1 171.0804 3.3
171.1175 C13H15+ 1 171.1168 3.96
173.1332 C13H17+ 1 173.1325 4.36
175.1126 C12H15O+ 1 175.1117 4.88
178.078 C14H10+ 1 178.0777 1.57
179.0859 C14H11+ 1 179.0855 2.25
180.0938 C14H12+ 1 180.0934 2.32
181.1016 C14H13+ 1 181.1012 2.23
182.1097 C14H14+ 1 182.109 3.56
183.1172 C14H15+ 1 183.1168 2.3
185.0958 C13H13O+ 1 185.0961 -1.46
185.1323 C14H17+ 1 185.1325 -1.01
187.1117 C13H15O+ 1 187.1117 -0.13
191.0863 C15H11+ 1 191.0855 4.07
192.0937 C15H12+ 1 192.0934 1.99
193.1015 C15H13+ 1 193.1012 1.91
194.1092 C15H14+ 1 194.109 1.04
195.0809 C14H11O+ 1 195.0804 2.18
195.1173 C15H15+ 1 195.1168 2.45
196.1251 C15H16+ 1 196.1247 2.05
197.0962 C14H13O+ 1 197.0961 0.46
197.1331 C15H17+ 1 197.1325 3.36
199.1126 C14H15O+ 1 199.1117 4.15
205.1015 C16H13+ 1 205.1012 1.5
206.1089 C16H14+ 1 206.109 -0.5
207.1172 C16H15+ 1 207.1168 1.87
208.125 C16H16+ 1 208.1247 1.79
209.0971 C15H13O+ 1 209.0961 4.68
209.1328 C16H17+ 1 209.1325 1.57
211.1126 C15H15O+ 1 211.1117 4.22
213.128 C15H17O+ 1 213.1274 2.97
217.1016 C17H13+ 1 217.1012 1.78
223.1116 C16H15O+ 1 223.1117 -0.72
223.1486 C17H19+ 1 223.1481 2.05
225.1278 C16H17O+ 1 225.1274 1.81
239.1433 C17H19O+ 1 239.143 1.2
249.1271 C18H17O+ 1 249.1274 -1.32
251.1434 C18H19O+ 1 251.143 1.55
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
55.0177 2397.2 95
55.054 2452.7 97
67.0542 4319 172
69.0701 1965.6 78
79.0544 8126.3 324
81.0701 10281.7 410
83.0494 3937.5 157
91.0545 17559.8 701
93.0701 15370.5 613
95.0494 2779.1 110
95.0858 6621.1 264
97.065 11375.5 454
105.0702 25014.8 999
107.0493 3657.1 146
107.0858 6934.9 276
109.065 6025.3 240
109.1014 1303.3 52
115.0545 1435.4 57
117.0702 7639 305
119.0859 14265.7 569
121.0652 10700.8 427
121.1015 1560.6 62
123.0806 2854.8 114
128.0624 6293.8 251
129.0704 9789 390
130.0782 3175.6 126
131.0858 13426.5 536
133.0652 2259.9 90
133.1016 5083.6 203
135.0806 3022.4 120
139.0756 1374.8 54
141.0702 4676 186
142.0781 5699.5 227
143.0859 16245.9 648
144.0936 2146.6 85
145.0655 1822 72
145.1015 10598.3 423
147.0808 4609.5 184
147.1171 2590.5 103
149.0964 1965.5 78
153.0701 2744.6 109
154.0784 3139.9 125
155.0859 11829.4 472
156.0934 3267.6 130
157.1017 8135.1 324
159.081 3640 145
159.1174 2163 86
161.0964 3264.6 130
165.0705 4849.2 193
166.0783 3238.4 129
167.0859 7069.7 282
168.094 4661.4 186
169.1017 9994.6 399
171.081 3057.6 122
171.1175 3658.1 146
173.1332 1293.4 51
175.1126 1244.8 49
178.078 2143.6 85
179.0859 5757.9 229
180.0938 3175.3 126
181.1016 9237.7 368
182.1097 4604.9 183
183.1172 8384 334
185.0958 2130.8 85
185.1323 1794.4 71
187.1117 1131.1 45
191.0863 4099.2 163
192.0937 3378.1 134
193.1015 4653.1 185
194.1092 3059.2 122
195.0809 1416.6 56
195.1173 7313.8 292
196.1251 1447 57
197.0962 2272 90
197.1331 4659.2 186
199.1126 1998.8 79
205.1015 2190 87
206.1089 3292.7 131
207.1172 3802.8 151
208.125 2411.3 96
209.0971 1806.6 72
209.1328 4780.6 190
211.1126 2468.1 98
213.128 2480.6 99
217.1016 1133.3 45
223.1116 1895.2 75
223.1486 4073.9 162
225.1278 1418.9 56
239.1433 1506.9 60
249.1271 1155.8 46
251.1434 2754.4 110
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