ACCESSION: MSBNK-NaToxAq-NA000125
RECORD_TITLE: 6-beta-Hydroxycortisol; LC-ESI-ITFT; MS2; CE: 25%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 % (nominal)
AC$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 6.523 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 379.2119
MS$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$SPLASH: splash10-03fu-0059000000-987eb13f86eeabded8c3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
143.0855 C11H11+ 1 143.0855 0.11
171.0807 C12H11O+ 1 171.0804 1.34
173.0964 C12H13O+ 1 173.0961 1.69
185.0967 C13H13O+ 1 185.0961 3.26
187.1118 C13H15O+ 1 187.1117 0.07
189.0916 C12H13O2+ 1 189.091 3.04
197.0963 C14H13O+ 1 197.0961 1.03
197.1333 C15H17+ 1 197.1325 4.08
199.1116 C14H15O+ 1 199.1117 -0.82
207.1173 C16H15+ 1 207.1168 2.42
209.133 C16H17+ 1 209.1325 2.69
213.1272 C15H17O+ 1 213.1274 -1.11
215.1076 C14H15O2+ 1 215.1067 4.33
217.1225 C14H17O2+ 1 217.1223 0.78
219.1177 C17H15+ 1 219.1168 3.82
221.1324 C17H17+ 1 221.1325 -0.42
223.1117 C16H15O+ 1 223.1117 -0.23
223.1482 C17H19+ 1 223.1481 0.14
225.1273 C16H17O+ 1 225.1274 -0.62
227.1439 C16H19O+ 1 227.143 3.9
229.1232 C15H17O2+ 1 229.1223 3.85
233.1177 C14H17O3+ 1 233.1172 2.15
237.128 C17H17O+ 1 237.1274 2.62
237.164 C18H21+ 1 237.1638 0.98
239.1433 C17H19O+ 1 239.143 1.14
241.1597 C17H21O+ 1 241.1587 3.99
243.1377 C16H19O2+ 1 243.138 -1.09
247.1326 C15H19O3+ 1 247.1329 -1.08
247.148 C19H19+ 1 247.1481 -0.45
249.1278 C18H17O+ 1 249.1274 1.55
249.1639 C19H21+ 1 249.1638 0.29
251.1429 C18H19O+ 1 251.143 -0.7
253.1593 C18H21O+ 1 253.1587 2.39
255.138 C17H19O2+ 1 255.138 0.32
257.1537 C17H21O2+ 1 257.1536 0.56
261.1639 C20H21+ 1 261.1638 0.49
263.1434 C19H19O+ 1 263.143 1.47
265.1589 C19H21O+ 1 265.1587 0.9
267.1384 C18H19O2+ 1 267.138 1.66
267.1746 C19H23O+ 1 267.1743 0.94
269.1534 C18H21O2+ 1 269.1536 -0.93
269.1897 C19H25O+ 1 269.19 -0.96
271.1483 C21H19+ 1 271.1481 0.72
277.1595 C20H21O+ 1 277.1587 2.82
279.1746 C20H23O+ 1 279.1743 0.76
281.1542 C19H21O2+ 1 281.1536 2.13
283.1695 C19H23O2+ 1 283.1693 0.87
285.1493 C18H21O3+ 1 285.1485 2.65
285.1852 C19H25O2+ 1 285.1849 1.12
289.1591 C21H21O+ 1 289.1587 1.45
295.1696 C20H23O2+ 1 295.1693 1.01
297.1852 C20H25O2+ 1 297.1849 0.92
299.1641 C19H23O3+ 1 299.1642 -0.07
301.18 C19H25O3+ 1 301.1798 0.65
303.1946 C19H27O3+ 1 303.1955 -2.76
307.1695 C21H23O2+ 1 307.1693 0.86
313.1801 C20H25O3+ 1 313.1798 1.01
315.1954 C20H27O3+ 1 315.1955 -0.34
325.1801 C21H25O3+ 1 325.1798 0.81
331.1905 C20H27O4+ 1 331.1904 0.35
343.1906 C21H27O4+ 1 343.1904 0.55
349.2009 C20H29O5+ 1 349.201 -0.07
361.2011 C21H29O5+ 1 361.201 0.47
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
143.0855 1346.7 8
171.0807 1864.1 12
173.0964 1568.8 10
185.0967 1396.3 9
187.1118 1792 11
189.0916 1375.9 9
197.0963 1606.1 10
197.1333 1231.1 8
199.1116 2112.8 14
207.1173 2420.5 16
209.133 1446 9
213.1272 1228.8 8
215.1076 1879.6 12
217.1225 4117.2 27
219.1177 1273.3 8
221.1324 2991.6 19
223.1117 2282.6 15
223.1482 1763.7 11
225.1273 2276.2 15
227.1439 1403.2 9
229.1232 1412.2 9
233.1177 1213.7 8
237.128 6221.7 41
237.164 2025.8 13
239.1433 17076.2 113
241.1597 2000.5 13
243.1377 1935 12
247.1326 3368.4 22
247.148 8005.7 53
249.1278 7368.7 49
249.1639 2981.9 19
251.1429 2329 15
253.1593 2308.6 15
255.138 1689 11
257.1537 5231.6 34
261.1639 4801.9 32
263.1434 5294 35
265.1589 22720.4 151
267.1384 5845.8 39
267.1746 16700.8 111
269.1534 2072.5 13
269.1897 1718.1 11
271.1483 2533.2 16
277.1595 6212.3 41
279.1746 16653 111
281.1542 4875 32
283.1695 38674.2 258
285.1493 1561.2 10
285.1852 14754.5 98
289.1591 14984.3 99
295.1696 23124.1 154
297.1852 26638 177
299.1641 1414 9
301.18 7198.9 48
303.1946 1381.5 9
307.1695 53396.9 356
313.1801 69911.8 466
315.1954 6654.9 44
325.1801 107703.4 718
331.1905 25826 172
343.1906 149720.8 999
349.2009 8593.2 57
361.2011 101889.6 679
//
