ACCESSION: MSBNK-UFZ-WANA4099213166PH
RECORD_TITLE: 6-beta-Hydroxycortisol; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$SPLASH: splash10-0aov-2910000000-45f00f59541a89ea4ef4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0177 C3H3O+ 1 55.0178 -2.77
55.0541 C4H7+ 1 55.0542 -1.67
67.0542 C5H7+ 1 67.0542 0.15
69.0699 C5H9+ 1 69.0699 0.36
79.0543 C6H7+ 1 79.0542 1.38
81.07 C6H9+ 1 81.0699 1.85
83.0493 C5H7O+ 1 83.0491 2.48
91.0544 C7H7+ 1 91.0542 2.2
93.0701 C7H9+ 1 93.0699 1.97
95.0493 C6H7O+ 1 95.0491 1.2
95.0858 C7H11+ 1 95.0855 2.55
97.065 C6H9O+ 1 97.0648 2.33
105.0701 C8H9+ 1 105.0699 2.03
107.0494 C7H7O+ 1 107.0491 2.56
107.0857 C8H11+ 1 107.0855 1.91
109.0649 C7H9O+ 1 109.0648 1.39
109.1016 C8H13+ 1 109.1012 3.76
117.0701 C9H9+ 1 117.0699 2.08
119.0858 C9H11+ 1 119.0855 2.04
121.065 C8H9O+ 1 121.0648 2.02
121.1013 C9H13+ 1 121.1012 1.38
123.0806 C8H11O+ 1 123.0804 1.42
128.0624 C10H8+ 1 128.0621 2.42
129.0701 C10H9+ 1 129.0699 1.45
130.0777 C10H10+ 1 130.0777 -0.2
131.0858 C10H11+ 1 131.0855 1.9
133.0648 C9H9O+ 1 133.0648 0.34
133.1014 C10H13+ 1 133.1012 1.88
135.0807 C9H11O+ 1 135.0804 1.92
137.0601 C8H9O2+ 1 137.0597 2.73
139.0757 C8H11O2+ 1 139.0754 2.35
141.0702 C11H9+ 1 141.0699 2.49
142.0781 C11H10+ 1 142.0777 2.9
143.0858 C11H11+ 1 143.0855 1.81
144.0931 C11H12+ 1 144.0934 -1.71
145.0649 C10H9O+ 1 145.0648 0.99
145.1015 C11H13+ 1 145.1012 1.98
147.0806 C10H11O+ 1 147.0804 1.29
147.1172 C11H15+ 1 147.1168 2.48
149.0962 C10H13O+ 1 149.0961 0.65
153.0697 C12H9+ 1 153.0699 -1.26
154.0779 C12H10+ 1 154.0777 1.12
155.0858 C12H11+ 1 155.0855 1.5
156.0937 C12H12+ 1 156.0934 2.46
157.1015 C12H13+ 1 157.1012 1.85
159.0806 C11H11O+ 1 159.0804 0.82
159.1172 C12H15+ 1 159.1168 2.11
161.0965 C11H13O+ 1 161.0961 2.51
163.1121 C11H15O+ 1 163.1117 2.4
165.07 C13H9+ 1 165.0699 0.75
166.0777 C13H10+ 1 166.0777 0.2
167.0858 C13H11+ 1 167.0855 1.48
168.0935 C13H12+ 1 168.0934 0.75
169.1016 C13H13+ 1 169.1012 2.28
171.0806 C12H11O+ 1 171.0804 0.89
171.1171 C13H15+ 1 171.1168 1.55
173.0965 C12H13O+ 1 173.0961 2.12
173.1329 C13H17+ 1 173.1325 2.51
175.1124 C12H15O+ 1 175.1117 3.75
178.0777 C14H10+ 1 178.0777 -0.05
179.086 C14H11+ 1 179.0855 2.59
180.0934 C14H12+ 1 180.0934 0.37
181.1014 C14H13+ 1 181.1012 1.3
182.1093 C14H14+ 1 182.109 1.8
183.0804 C13H11O+ 1 183.0804 -0.15
183.1172 C14H15+ 1 183.1168 1.88
185.0962 C13H13O+ 1 185.0961 0.85
185.1328 C14H17+ 1 185.1325 1.79
187.1117 C13H15O+ 1 187.1117 -0.05
191.0858 C15H11+ 1 191.0855 1.2
192.0937 C15H12+ 1 192.0934 1.59
193.1016 C15H13+ 1 193.1012 1.99
194.1094 C15H14+ 1 194.109 1.82
195.0809 C14H11O+ 1 195.0804 2.57
195.1172 C15H15+ 1 195.1168 1.66
196.1254 C15H16+ 1 196.1247 3.84
197.0965 C14H13O+ 1 197.0961 1.86
197.133 C15H17+ 1 197.1325 2.43
199.112 C14H15O+ 1 199.1117 1.32
201.1281 C14H17O+ 1 201.1274 3.29
205.1017 C16H13+ 1 205.1012 2.47
206.1087 C16H14+ 1 206.109 -1.24
207.1171 C16H15+ 1 207.1168 1.21
208.1247 C16H16+ 1 208.1247 0.18
209.0961 C15H13O+ 1 209.0961 0.23
209.1328 C16H17+ 1 209.1325 1.57
211.112 C15H15O+ 1 211.1117 1.11
211.1488 C16H19+ 1 211.1481 3.09
213.1277 C15H17O+ 1 213.1274 1.47
217.1018 C17H13+ 1 217.1012 2.83
219.117 C17H15+ 1 219.1168 0.59
221.1326 C17H17+ 1 221.1325 0.74
223.1116 C16H15O+ 1 223.1117 -0.85
223.1487 C17H19+ 1 223.1481 2.66
225.128 C16H17O+ 1 225.1274 2.83
225.1636 C17H21+ 1 225.1638 -0.74
231.1167 C18H15+ 1 231.1168 -0.42
233.1323 C18H17+ 1 233.1325 -0.93
237.1274 C17H17O+ 1 237.1274 -0.15
237.1644 C18H21+ 1 237.1638 2.58
239.1431 C17H19O+ 1 239.143 0.31
251.1432 C18H19O+ 1 251.143 0.58
269.1539 C18H21O2+ 1 269.1536 1.14
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
55.0177 2780.4 106
55.0541 2849.7 109
67.0542 5372.1 206
69.0699 3715.3 142
79.0543 9038.4 347
81.07 12435.2 477
83.0493 7442 285
91.0544 12508.6 480
93.0701 22487.6 864
95.0493 3113.3 119
95.0858 8383.9 322
97.065 16527.1 635
105.0701 25998.5 999
107.0494 4490.9 172
107.0857 11426.7 439
109.0649 9872.8 379
109.1016 2281.2 87
117.0701 10166.5 390
119.0858 19694.3 756
121.065 15340.9 589
121.1013 3748.8 144
123.0806 5543.6 213
128.0624 4200.8 161
129.0701 9300.4 357
130.0777 2036.8 78
131.0858 21597.2 829
133.0648 3745.9 143
133.1014 10701.7 411
135.0807 6280.1 241
137.0601 3182 122
139.0757 3518 135
141.0702 5054.4 194
142.0781 4182.6 160
143.0858 20773.4 798
144.0931 1722.1 66
145.0649 3730.6 143
145.1015 18083.7 694
147.0806 8005 307
147.1172 6180.4 237
149.0962 3539.4 136
153.0697 2402.4 92
154.0779 2929 112
155.0858 17950.9 689
156.0937 3572.1 137
157.1015 15454.1 593
159.0806 7221.2 277
159.1172 5485.7 210
161.0965 5917.8 227
163.1121 1443.9 55
165.07 3587.6 137
166.0777 1855.4 71
167.0858 6027 231
168.0935 4157.3 159
169.1016 15980.3 614
171.0806 4514.5 173
171.1171 7716.4 296
173.0965 9600.4 368
173.1329 1211.5 46
175.1124 3953 151
178.0777 2571.4 98
179.086 6336.8 243
180.0934 4235.1 162
181.1014 11826.7 454
182.1093 5778.9 222
183.0804 2408 92
183.1172 14029 539
185.0962 5680.6 218
185.1328 4623.9 177
187.1117 3211.2 123
191.0858 2189.5 84
192.0937 3978.9 152
193.1016 7042.9 270
194.1094 3035.7 116
195.0809 1808.3 69
195.1172 12529 481
196.1254 3274.5 125
197.0965 4271.6 164
197.133 10346.5 397
199.112 4564 175
201.1281 1562.7 60
205.1017 3159.1 121
206.1087 3716.3 142
207.1171 6029.7 231
208.1247 2628.3 100
209.0961 2475.6 95
209.1328 8619.8 331
211.112 4842 186
211.1488 2989.1 114
213.1277 7169.1 275
217.1018 1232.1 47
219.117 3275.5 125
221.1326 5113.4 196
223.1116 3451.1 132
223.1487 7155.6 274
225.128 3692.9 141
225.1636 1978 76
231.1167 1387.7 53
233.1323 2464.6 94
237.1274 2613.6 100
237.1644 1499.5 57
239.1431 4327.4 166
251.1432 6188.6 237
269.1539 3957 152
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