ACCESSION: MSBNK-NaToxAq-NA000134
RECORD_TITLE: 6-beta-Hydroxycortisol; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65 % (nominal)
AC$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$SPLASH: splash10-03fu-0069000000-c3bbe0b58eac67ca81e0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
121.0652 C8H9O+ 1 121.0648 3.33
143.0861 C11H11+ 1 143.0855 3.76
145.1017 C11H13+ 1 145.1012 3.47
147.0809 C10H11O+ 1 147.0804 3.04
157.1017 C12H13+ 1 157.1012 3.59
161.0966 C11H13O+ 1 161.0961 3.02
163.1123 C11H15O+ 1 163.1117 3.71
175.1116 C12H15O+ 1 175.1117 -0.86
183.117 C14H15+ 1 183.1168 1.21
187.1124 C13H15O+ 1 187.1117 3.48
189.0915 C12H13O2+ 1 189.091 2.49
195.1176 C15H15+ 1 195.1168 3.72
197.1331 C15H17+ 1 197.1325 3.37
199.1119 C14H15O+ 1 199.1117 0.76
207.1177 C16H15+ 1 207.1168 4.25
209.1332 C16H17+ 1 209.1325 3.36
211.1475 C16H19+ 1 211.1481 -2.93
213.1281 C15H17O+ 1 213.1274 3.24
215.107 C14H15O2+ 1 215.1067 1.49
217.1231 C14H17O2+ 1 217.1223 3.52
219.1171 C17H15+ 1 219.1168 1.24
221.1331 C17H17+ 1 221.1325 2.82
223.1124 C16H15O+ 1 223.1117 2.91
223.1489 C17H19+ 1 223.1481 3.42
225.128 C16H17O+ 1 225.1274 2.48
227.144 C16H19O+ 1 227.143 4.29
229.1228 C15H17O2+ 1 229.1223 2.3
233.1332 C18H17+ 1 233.1325 2.97
235.1487 C18H19+ 1 235.1481 2.63
237.1279 C17H17O+ 1 237.1274 2.33
237.1645 C18H21+ 1 237.1638 3.07
239.1435 C17H19O+ 1 239.143 2.06
241.1226 C16H17O2+ 1 241.1223 1.14
241.1594 C17H21O+ 1 241.1587 3
245.133 C19H17+ 1 245.1325 2.23
247.1339 C15H19O3+ 1 247.1329 4.11
247.1489 C19H19+ 1 247.1481 2.95
249.1276 C18H17O+ 1 249.1274 0.76
249.1645 C19H21+ 1 249.1638 2.93
251.1436 C18H19O+ 1 251.143 2.03
253.1596 C18H21O+ 1 253.1587 3.52
255.1385 C17H19O2+ 1 255.138 2.2
255.1753 C18H23O+ 1 255.1743 3.9
257.1544 C17H21O2+ 1 257.1536 3.13
261.1643 C20H21+ 1 261.1638 2.18
263.1438 C19H19O+ 1 263.143 2.89
265.1593 C19H21O+ 1 265.1587 2.41
267.1387 C18H19O2+ 1 267.138 2.77
267.1749 C19H23O+ 1 267.1743 2.16
269.1542 C18H21O2+ 1 269.1536 2.07
269.1905 C19H25O+ 1 269.19 2.04
271.1333 C17H19O3+ 1 271.1329 1.76
271.1492 C21H19+ 1 271.1481 4.14
277.1595 C20H21O+ 1 277.1587 2.8
279.1386 C19H19O2+ 1 279.138 2.18
279.1749 C20H23O+ 1 279.1743 2.15
281.1541 C19H21O2+ 1 281.1536 1.64
283.1699 C19H23O2+ 1 283.1693 2.18
285.1494 C18H21O3+ 1 285.1485 2.96
285.1853 C19H25O2+ 1 285.1849 1.44
289.1593 C21H21O+ 1 289.1587 1.95
295.1698 C20H23O2+ 1 295.1693 1.99
297.1855 C20H25O2+ 1 297.1849 2.09
299.1646 C19H23O3+ 1 299.1642 1.31
301.1802 C19H25O3+ 1 301.1798 1.41
303.1959 C19H27O3+ 1 303.1955 1.31
307.1699 C21H23O2+ 1 307.1693 1.98
313.1804 C20H25O3+ 1 313.1798 1.89
315.1962 C20H27O3+ 1 315.1955 2.18
317.1747 C19H25O4+ 1 317.1747 -0.2
325.1804 C21H25O3+ 1 325.1798 1.77
331.1909 C20H27O4+ 1 331.1904 1.42
343.1908 C21H27O4+ 1 343.1904 1.14
349.2018 C20H29O5+ 1 349.201 2.57
361.2013 C21H29O5+ 1 361.201 1
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
121.0652 1248.2 7
143.0861 1887 11
145.1017 1882.3 11
147.0809 1229.8 7
157.1017 1239.3 7
161.0966 1754.9 10
163.1123 1383.7 8
175.1116 1502.1 9
183.117 1682 10
187.1124 3172.4 19
189.0915 2664.4 16
195.1176 2596.8 16
197.1331 1042.4 6
199.1119 3614.9 22
207.1177 2874.8 17
209.1332 2736.7 17
211.1475 1327.4 8
213.1281 3333.7 20
215.107 2313.8 14
217.1231 4723.7 29
219.1171 2085.4 12
221.1331 6056.6 37
223.1124 3645.9 22
223.1489 2584.9 16
225.128 4875.2 30
227.144 2406.4 14
229.1228 4293.7 26
233.1332 1239.3 7
235.1487 3233.6 20
237.1279 10582.9 65
237.1645 3914.6 24
239.1435 25452.6 158
241.1226 1540.5 9
241.1594 3407.5 21
245.133 2476.4 15
247.1339 3037.1 18
247.1489 12725.8 79
249.1276 11080.1 68
249.1645 5170.3 32
251.1436 2886.8 17
253.1596 3984.1 24
255.1385 5023.9 31
255.1753 1513 9
257.1544 6369.3 39
261.1643 7837 48
263.1438 7947.8 49
265.1593 34064.9 212
267.1387 8830.1 54
267.1749 27237.6 169
269.1542 4259.9 26
269.1905 3290.3 20
271.1333 1528.4 9
271.1492 2399.3 14
277.1595 9374.1 58
279.1386 1411.2 8
279.1749 25293 157
281.1541 6585.4 41
283.1699 48447.1 301
285.1494 2078.8 12
285.1853 19027.3 118
289.1593 22896.8 142
295.1698 32693.4 203
297.1855 31113.9 193
299.1646 4393.8 27
301.1802 8032.5 50
303.1959 2324.3 14
307.1699 67939.3 422
313.1804 84056.4 523
315.1962 8436 52
317.1747 3406.8 21
325.1804 128008.8 796
331.1909 25358.4 157
343.1908 160454.9 999
349.2018 6469.1 40
361.2013 106567.1 663
//
