ACCESSION: MSBNK-NaToxAq-NA000133
RECORD_TITLE: 6-beta-Hydroxycortisol; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-052f-2910000000-2a29c2e94ba4473827e6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0177 C3H3O+ 1 55.0178 -3.11
55.054 C4H7+ 1 55.0542 -3.53
67.0543 C5H7+ 1 67.0542 0.73
69.0701 C5H9+ 1 69.0699 3.91
79.0545 C6H7+ 1 79.0542 3.96
81.0702 C6H9+ 1 81.0699 4.01
91.0547 C7H7+ 1 91.0542 4.85
93.0703 C7H9+ 1 93.0699 4.84
95.0496 C6H7O+ 1 95.0491 4.67
95.086 C7H11+ 1 95.0855 4.82
97.0652 C6H9O+ 1 97.0648 4.72
105.0704 C8H9+ 1 105.0699 4.76
107.0495 C7H7O+ 1 107.0491 3.75
107.086 C8H11+ 1 107.0855 4.38
109.0652 C7H9O+ 1 109.0648 4.03
117.0704 C9H9+ 1 117.0699 4.38
119.0861 C9H11+ 1 119.0855 4.61
121.1018 C9H13+ 1 121.1012 4.77
123.0808 C8H11O+ 1 123.0804 2.64
128.0626 C10H8+ 1 128.0621 4.31
131.086 C10H11+ 1 131.0855 3.84
133.0654 C9H9O+ 1 133.0648 4.53
133.1018 C10H13+ 1 133.1012 4.35
135.0808 C9H11O+ 1 135.0804 2.53
139.0757 C8H11O2+ 1 139.0754 2.83
141.0704 C11H9+ 1 141.0699 3.94
142.0783 C11H10+ 1 142.0777 4.44
143.0861 C11H11+ 1 143.0855 3.76
144.0938 C11H12+ 1 144.0934 2.87
145.1017 C11H13+ 1 145.1012 3.47
147.081 C10H11O+ 1 147.0804 3.56
147.1173 C11H15+ 1 147.1168 3.19
149.0966 C10H13O+ 1 149.0961 3.17
153.0703 C12H9+ 1 153.0699 2.54
155.086 C12H11+ 1 155.0855 3.27
156.0936 C12H12+ 1 156.0934 1.47
157.1018 C12H13+ 1 157.1012 4.27
159.0812 C11H11O+ 1 159.0804 4.82
159.1175 C12H15+ 1 159.1168 4.38
161.0965 C11H13O+ 1 161.0961 2.74
165.0707 C13H9+ 1 165.0699 4.69
166.0784 C13H10+ 1 166.0777 4.47
167.086 C13H11+ 1 167.0855 2.89
168.0942 C13H12+ 1 168.0934 4.86
169.1018 C13H13+ 1 169.1012 3.66
171.0811 C12H11O+ 1 171.0804 4.12
171.1176 C13H15+ 1 171.1168 4.78
178.0781 C14H10+ 1 178.0777 2.35
179.0861 C14H11+ 1 179.0855 3.01
180.0939 C14H12+ 1 180.0934 3.06
181.1017 C14H13+ 1 181.1012 2.93
182.1098 C14H14+ 1 182.109 4.25
183.1174 C14H15+ 1 183.1168 2.96
185.0959 C13H13O+ 1 185.0961 -0.83
185.1324 C14H17+ 1 185.1325 -0.39
187.1118 C13H15O+ 1 187.1117 0.46
191.0864 C15H11+ 1 191.0855 4.6
192.0938 C15H12+ 1 192.0934 2.5
193.1016 C15H13+ 1 193.1012 2.42
194.1093 C15H14+ 1 194.109 1.54
195.081 C14H11O+ 1 195.0804 2.67
195.1174 C15H15+ 1 195.1168 2.94
196.1251 C15H16+ 1 196.1247 2.53
197.0963 C14H13O+ 1 197.0961 0.93
197.1332 C15H17+ 1 197.1325 3.83
199.1127 C14H15O+ 1 199.1117 4.59
205.1016 C16H13+ 1 205.1012 1.88
206.109 C16H14+ 1 206.109 -0.11
207.1173 C16H15+ 1 207.1168 2.26
208.1251 C16H16+ 1 208.1247 2.18
209.1329 C16H17+ 1 209.1325 1.97
211.1127 C15H15O+ 1 211.1117 4.62
213.1281 C15H17O+ 1 213.1274 3.39
217.1016 C17H13+ 1 217.1012 2.17
223.1117 C16H15O+ 1 223.1117 -0.38
223.1487 C17H19+ 1 223.1481 2.39
225.1279 C16H17O+ 1 225.1274 2.15
239.1434 C17H19O+ 1 239.143 1.49
249.1271 C18H17O+ 1 249.1274 -1.08
251.1435 C18H19O+ 1 251.143 1.79
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
55.0177 2397.2 95
55.054 2452.7 97
67.0543 4319 172
69.0701 1965.6 78
79.0545 8126.3 324
81.0702 10281.7 410
91.0547 17559.8 701
93.0703 15370.5 613
95.0496 2779.1 110
95.086 6621.1 264
97.0652 11375.5 454
105.0704 25014.8 999
107.0495 3657.1 146
107.086 6934.9 276
109.0652 6025.3 240
117.0704 7639 305
119.0861 14265.7 569
121.1018 1560.6 62
123.0808 2854.8 114
128.0626 6293.8 251
131.086 13426.5 536
133.0654 2259.9 90
133.1018 5083.6 203
135.0808 3022.4 120
139.0757 1374.8 54
141.0704 4676 186
142.0783 5699.5 227
143.0861 16245.9 648
144.0938 2146.6 85
145.1017 10598.3 423
147.081 4609.5 184
147.1173 2590.5 103
149.0966 1965.5 78
153.0703 2744.6 109
155.086 11829.4 472
156.0936 3267.6 130
157.1018 8135.1 324
159.0812 3640 145
159.1175 2163 86
161.0965 3264.6 130
165.0707 4849.2 193
166.0784 3238.4 129
167.086 7069.7 282
168.0942 4661.4 186
169.1018 9994.6 399
171.0811 3057.6 122
171.1176 3658.1 146
178.0781 2143.6 85
179.0861 5757.9 229
180.0939 3175.3 126
181.1017 9237.7 368
182.1098 4604.9 183
183.1174 8384 334
185.0959 2130.8 85
185.1324 1794.4 71
187.1118 1131.1 45
191.0864 4099.2 163
192.0938 3378.1 134
193.1016 4653.1 185
194.1093 3059.2 122
195.081 1416.6 56
195.1174 7313.8 292
196.1251 1447 57
197.0963 2272 90
197.1332 4659.2 186
199.1127 1998.8 79
205.1016 2190 87
206.109 3292.7 131
207.1173 3802.8 151
208.1251 2411.3 96
209.1329 4780.6 190
211.1127 2468.1 98
213.1281 2480.6 99
217.1016 1133.3 45
223.1117 1895.2 75
223.1487 4073.9 162
225.1279 1418.9 56
239.1434 1506.9 60
249.1271 1155.8 46
251.1435 2754.4 110
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