ACCESSION: MSBNK-NaToxAq-NA000131
RECORD_TITLE: 6-beta-Hydroxycortisol; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2018.08.29
AUTHORS: Tobias Schulze, Hubert Schupke, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2018
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk)
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: 378.2042
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$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$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
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 379.2118
MS$FOCUSED_ION: PRECURSOR_M/Z 379.2115
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1
PK$SPLASH: splash10-0aov-2910000000-49305ecd296e97adb7dc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0177 C3H3O+ 1 55.0178 -2.41
55.0542 C4H7+ 1 55.0542 -1.32
67.0543 C5H7+ 1 67.0542 1.07
69.07 C5H9+ 1 69.0699 1.37
79.0544 C6H7+ 1 79.0542 2.8
81.0701 C6H9+ 1 81.0699 3.35
83.0495 C5H7O+ 1 83.0491 4.06
91.0546 C7H7+ 1 91.0542 4.1
93.0702 C7H9+ 1 93.0699 3.94
95.0494 C6H7O+ 1 95.0491 3.23
95.086 C7H11+ 1 95.0855 4.58
97.0652 C6H9O+ 1 97.0648 4.41
105.0703 C8H9+ 1 105.0699 4.1
107.0496 C7H7O+ 1 107.0491 4.61
107.086 C8H11+ 1 107.0855 3.96
109.0652 C7H9O+ 1 109.0648 3.4
117.0703 C9H9+ 1 117.0699 3.86
119.086 C9H11+ 1 119.0855 3.78
121.0652 C8H9O+ 1 121.0648 3.71
121.1015 C9H13+ 1 121.1012 3.07
123.0808 C8H11O+ 1 123.0804 3.08
128.0626 C10H8+ 1 128.0621 3.95
129.0703 C10H9+ 1 129.0699 2.97
131.086 C10H11+ 1 131.0855 3.37
133.065 C9H9O+ 1 133.0648 1.77
133.1016 C10H13+ 1 133.1012 3.31
135.0809 C9H11O+ 1 135.0804 3.32
137.0603 C8H9O2+ 1 137.0597 4.1
139.0759 C8H11O2+ 1 139.0754 3.7
141.0704 C11H9+ 1 141.0699 3.83
142.0783 C11H10+ 1 142.0777 4.22
143.086 C11H11+ 1 143.0855 3.12
144.0933 C11H12+ 1 144.0934 -0.41
145.1016 C11H13+ 1 145.1012 3.26
147.0808 C10H11O+ 1 147.0804 2.52
147.1174 C11H15+ 1 147.1168 3.7
149.0964 C10H13O+ 1 149.0961 1.84
153.0699 C12H9+ 1 153.0699 -0.15
155.0859 C12H11+ 1 155.0855 2.58
156.0939 C12H12+ 1 156.0934 3.52
157.1016 C12H13+ 1 157.1012 2.91
159.0807 C11H11O+ 1 159.0804 1.85
159.1173 C12H15+ 1 159.1168 3.13
161.0967 C11H13O+ 1 161.0961 3.5
163.1123 C11H15O+ 1 163.1117 3.33
165.0701 C13H9+ 1 165.0699 1.64
166.0779 C13H10+ 1 166.0777 1.07
167.0859 C13H11+ 1 167.0855 2.34
168.0936 C13H12+ 1 168.0934 1.6
169.1017 C13H13+ 1 169.1012 3.12
171.0807 C12H11O+ 1 171.0804 1.71
171.1172 C13H15+ 1 171.1168 2.37
173.0966 C12H13O+ 1 173.0961 2.92
175.1125 C12H15O+ 1 175.1117 4.55
178.0778 C14H10+ 1 178.0777 0.72
179.0861 C14H11+ 1 179.0855 3.35
180.0936 C14H12+ 1 180.0934 1.11
181.1015 C14H13+ 1 181.1012 2.01
182.1095 C14H14+ 1 182.109 2.49
183.1173 C14H15+ 1 183.1168 2.54
185.0964 C13H13O+ 1 185.0961 1.47
185.1329 C14H17+ 1 185.1325 2.42
187.1118 C13H15O+ 1 187.1117 0.54
191.0859 C15H11+ 1 191.0855 1.72
192.0938 C15H12+ 1 192.0934 2.11
193.1017 C15H13+ 1 193.1012 2.49
194.1095 C15H14+ 1 194.109 2.33
195.081 C14H11O+ 1 195.0804 3.06
195.1172 C15H15+ 1 195.1168 2.15
196.1255 C15H16+ 1 196.1247 4.32
197.0966 C14H13O+ 1 197.0961 2.33
197.133 C15H17+ 1 197.1325 2.9
199.1121 C14H15O+ 1 199.1117 1.76
201.1281 C14H17O+ 1 201.1274 3.7
205.1018 C16H13+ 1 205.1012 2.85
206.1088 C16H14+ 1 206.109 -0.85
207.1172 C16H15+ 1 207.1168 1.59
208.1248 C16H16+ 1 208.1247 0.57
209.0962 C15H13O+ 1 209.0961 0.63
209.1329 C16H17+ 1 209.1325 1.97
211.1121 C15H15O+ 1 211.1117 1.51
211.1489 C16H19+ 1 211.1481 3.5
213.1278 C15H17O+ 1 213.1274 1.88
217.1019 C17H13+ 1 217.1012 3.22
219.117 C17H15+ 1 219.1168 0.96
221.1327 C17H17+ 1 221.1325 1.09
223.1116 C16H15O+ 1 223.1117 -0.51
223.1488 C17H19+ 1 223.1481 3
225.1281 C16H17O+ 1 225.1274 3.16
225.1637 C17H21+ 1 225.1638 -0.4
231.1168 C18H15+ 1 231.1168 -0.11
233.1323 C18H17+ 1 233.1325 -0.63
237.1274 C17H17O+ 1 237.1274 0.15
237.1645 C18H21+ 1 237.1638 2.88
239.1432 C17H19O+ 1 239.143 0.6
251.1432 C18H19O+ 1 251.143 0.81
269.154 C18H21O2+ 1 269.1536 1.28
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
55.0177 2780.4 106
55.0542 2849.7 109
67.0543 5372.1 206
69.07 3715.3 142
79.0544 9038.4 347
81.0701 12435.2 477
83.0495 7442 285
91.0546 12508.6 480
93.0702 22487.6 864
95.0494 3113.3 119
95.086 8383.9 322
97.0652 16527.1 635
105.0703 25998.5 999
107.0496 4490.9 172
107.086 11426.7 439
109.0652 9872.8 379
117.0703 10166.5 390
119.086 19694.3 756
121.0652 15340.9 589
121.1015 3748.8 144
123.0808 5543.6 213
128.0626 4200.8 161
129.0703 9300.4 357
131.086 21597.2 829
133.065 3745.9 143
133.1016 10701.7 411
135.0809 6280.1 241
137.0603 3182 122
139.0759 3518 135
141.0704 5054.4 194
142.0783 4182.6 160
143.086 20773.4 798
144.0933 1722.1 66
145.1016 18083.7 694
147.0808 8005 307
147.1174 6180.4 237
149.0964 3539.4 136
153.0699 2402.4 92
155.0859 17950.9 689
156.0939 3572.1 137
157.1016 15454.1 593
159.0807 7221.2 277
159.1173 5485.7 210
161.0967 5917.8 227
163.1123 1443.9 55
165.0701 3587.6 137
166.0779 1855.4 71
167.0859 6027 231
168.0936 4157.3 159
169.1017 15980.3 614
171.0807 4514.5 173
171.1172 7716.4 296
173.0966 9600.4 368
175.1125 3953 151
178.0778 2571.4 98
179.0861 6336.8 243
180.0936 4235.1 162
181.1015 11826.7 454
182.1095 5778.9 222
183.1173 14029 539
185.0964 5680.6 218
185.1329 4623.9 177
187.1118 3211.2 123
191.0859 2189.5 84
192.0938 3978.9 152
193.1017 7042.9 270
194.1095 3035.7 116
195.081 1808.3 69
195.1172 12529 481
196.1255 3274.5 125
197.0966 4271.6 164
197.133 10346.5 397
199.1121 4564 175
201.1281 1562.7 60
205.1018 3159.1 121
206.1088 3716.3 142
207.1172 6029.7 231
208.1248 2628.3 100
209.0962 2475.6 95
209.1329 8619.8 331
211.1121 4842 186
211.1489 2989.1 114
213.1278 7169.1 275
217.1019 1232.1 47
219.117 3275.5 125
221.1327 5113.4 196
223.1116 3451.1 132
223.1488 7155.6 274
225.1281 3692.9 141
225.1637 1978 76
231.1168 1387.7 53
233.1323 2464.6 94
237.1274 2613.6 100
237.1645 1499.5 57
239.1432 4327.4 166
251.1432 6188.6 237
269.154 3957 152
//
