ACCESSION: MSBNK-NaToxAq-NA000132
RECORD_TITLE: 6-beta-Hydroxycortisol; LC-ESI-ITFT; MS2; CE: 55%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 % (nominal)
AC$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$SPLASH: splash10-03fu-0069000000-d4ebc0c7916307c429a4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
121.0652 C8H9O+ 1 121.0648 3.21
135.0808 C9H11O+ 1 135.0804 2.42
137.0602 C8H9O2+ 1 137.0597 3.66
143.0858 C11H11+ 1 143.0855 2.05
145.1015 C11H13+ 1 145.1012 2.42
147.0806 C10H11O+ 1 147.0804 1.17
157.1017 C12H13+ 1 157.1012 3.49
159.0812 C11H11O+ 1 159.0804 4.63
161.0969 C11H13O+ 1 161.0961 4.73
163.1121 C11H15O+ 1 163.1117 2.02
169.1017 C13H13+ 1 169.1012 2.94
171.0809 C12H11O+ 1 171.0804 2.87
171.1166 C13H15+ 1 171.1168 -1.2
173.0968 C12H13O+ 1 173.0961 4.07
175.1125 C12H15O+ 1 175.1117 4.2
181.1013 C14H13+ 1 181.1012 0.49
183.117 C14H15+ 1 183.1168 1.13
185.0968 C13H13O+ 1 185.0961 3.86
187.1126 C13H15O+ 1 187.1117 4.62
189.0918 C12H13O2+ 1 189.091 4.19
193.1017 C15H13+ 1 193.1012 2.89
195.1171 C15H15+ 1 195.1168 1.53
197.0967 C14H13O+ 1 197.0961 2.95
197.1332 C15H17+ 1 197.1325 3.83
199.1124 C14H15O+ 1 199.1117 3.37
201.1273 C14H17O+ 1 201.1274 -0.24
205.1004 C16H13+ 1 205.1012 -3.7
207.1175 C16H15+ 1 207.1168 3.07
209.0969 C15H13O+ 1 209.0961 4.06
209.1331 C16H17+ 1 209.1325 3.07
211.1123 C15H15O+ 1 211.1117 2.53
211.148 C16H19+ 1 211.1481 -0.77
213.128 C15H17O+ 1 213.1274 2.81
215.1075 C14H15O2+ 1 215.1067 3.91
217.123 C14H17O2+ 1 217.1223 3.17
219.1174 C17H15+ 1 219.1168 2.63
221.1329 C17H17+ 1 221.1325 2.06
223.112 C16H15O+ 1 223.1117 1.2
223.1486 C17H19+ 1 223.1481 2.32
225.1277 C16H17O+ 1 225.1274 1.2
225.163 C17H21+ 1 225.1638 -3.52
227.1436 C16H19O+ 1 227.143 2.27
229.1232 C15H17O2+ 1 229.1223 3.7
231.1161 C18H15+ 1 231.1168 -3.21
233.1334 C18H17+ 1 233.1325 3.89
235.1489 C18H19+ 1 235.1481 3.48
237.1279 C17H17O+ 1 237.1274 2.27
237.1643 C18H21+ 1 237.1638 2.3
239.1436 C17H19O+ 1 239.143 2.13
241.1227 C16H17O2+ 1 241.1223 1.45
241.1595 C17H21O+ 1 241.1587 3.51
245.1327 C19H17+ 1 245.1325 0.73
247.1332 C15H19O3+ 1 247.1329 1.46
247.1486 C19H19+ 1 247.1481 1.96
249.1279 C18H17O+ 1 249.1274 2.23
249.1641 C19H21+ 1 249.1638 1.4
251.1432 C18H19O+ 1 251.143 0.81
253.1594 C18H21O+ 1 253.1587 2.67
255.1382 C17H19O2+ 1 255.138 1.01
255.1753 C18H23O+ 1 255.1743 3.72
257.1542 C17H21O2+ 1 257.1536 2.18
261.1645 C20H21+ 1 261.1638 2.64
263.1436 C19H19O+ 1 263.143 1.96
265.1593 C19H21O+ 1 265.1587 2.18
267.1386 C18H19O2+ 1 267.138 2.54
267.1749 C19H23O+ 1 267.1743 2.05
269.154 C18H21O2+ 1 269.1536 1.62
269.1901 C19H25O+ 1 269.19 0.57
271.1336 C17H19O3+ 1 271.1329 2.67
271.1489 C21H19+ 1 271.1481 2.79
277.1594 C20H21O+ 1 277.1587 2.69
279.1384 C19H19O2+ 1 279.138 1.52
279.1748 C20H23O+ 1 279.1743 1.49
281.1542 C19H21O2+ 1 281.1536 2.29
283.1698 C19H23O2+ 1 283.1693 1.97
285.149 C18H21O3+ 1 285.1485 1.57
285.1854 C19H25O2+ 1 285.1849 1.76
289.1592 C21H21O+ 1 289.1587 1.84
295.1698 C20H23O2+ 1 295.1693 1.68
297.1855 C20H25O2+ 1 297.1849 1.89
299.165 C19H23O3+ 1 299.1642 2.84
301.1803 C19H25O3+ 1 301.1798 1.72
303.1958 C19H27O3+ 1 303.1955 1.11
307.1698 C21H23O2+ 1 307.1693 1.88
313.1804 C20H25O3+ 1 313.1798 1.7
315.1958 C20H27O3+ 1 315.1955 1.02
317.1753 C19H25O4+ 1 317.1747 1.62
325.1803 C21H25O3+ 1 325.1798 1.4
331.1907 C20H27O4+ 1 331.1904 1.05
343.1907 C21H27O4+ 1 343.1904 0.97
349.201 C20H29O5+ 1 349.201 0.21
361.2012 C21H29O5+ 1 361.201 0.83
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
121.0652 2309.6 8
135.0808 1229.9 4
137.0602 1661.7 6
143.0858 1851.2 6
145.1015 1936.1 7
147.0806 2551.7 9
157.1017 2347.2 8
159.0812 1888.2 7
161.0969 3134.3 11
163.1121 1077.3 3
169.1017 2677.4 9
171.0809 4340.8 16
171.1166 1868.2 6
173.0968 5737.8 21
175.1125 2335.5 8
181.1013 2584.1 9
183.117 2931.4 10
185.0968 2443.6 9
187.1126 5183.9 19
189.0918 2910.6 10
193.1017 1758.9 6
195.1171 3706.3 13
197.0967 4914.9 18
197.1332 2699.9 10
199.1124 6663.4 24
201.1273 1612.2 5
205.1004 1151.2 4
207.1175 6567 24
209.0969 1635.3 6
209.1331 4366.2 16
211.1123 5361.4 19
211.148 2091.2 7
213.128 6246.7 23
215.1075 3938.2 14
217.123 7898.2 29
219.1174 2189.1 8
221.1329 9263.3 34
223.112 5921.7 21
223.1486 4065.5 15
225.1277 5636.6 20
225.163 1160.3 4
227.1436 4526.1 16
229.1232 4681.8 17
231.1161 1100.6 4
233.1334 1299 4
235.1489 4625.9 17
237.1279 18269.6 67
237.1643 4406.1 16
239.1436 43821.4 162
241.1227 3170.4 11
241.1595 6993.1 25
245.1327 5045.7 18
247.1332 5226.7 19
247.1486 20162.6 74
249.1279 16767.2 62
249.1641 6911.9 25
251.1432 4560.8 16
253.1594 6579.7 24
255.1382 7387.4 27
255.1753 4727.2 17
257.1542 11370.5 42
261.1645 12210.3 45
263.1436 14791.1 54
265.1593 55905.3 207
267.1386 13684.6 50
267.1749 45318 168
269.154 5388.4 20
269.1901 3943.7 14
271.1336 1885.7 7
271.1489 5336.8 19
277.1594 15381.4 57
279.1384 2775.4 10
279.1748 39907.7 148
281.1542 9805.9 36
283.1698 86071.2 319
285.149 4453.3 16
285.1854 33130 122
289.1592 36101.7 134
295.1698 54698.9 203
297.1855 55462.3 205
299.165 5637.9 20
301.1803 15600.7 57
303.1958 2954.7 10
307.1698 113803.8 422
313.1804 134668.3 499
315.1958 12801.1 47
317.1753 3940.8 14
325.1803 213761.1 793
331.1907 43515.4 161
343.1907 269088.8 999
349.201 13451 49
361.2012 172722 641
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