ACCESSION: MSBNK-NaToxAq-NA000123
RECORD_TITLE: 6-beta-Hydroxycortisol; LC-ESI-ITFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$SPLASH: splash10-01t9-0039000000-12b194f8fca0313b8484
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
121.065 C8H9O+ 1 121.0648 1.6
143.0858 C11H11+ 1 143.0855 1.71
145.1017 C11H13+ 1 145.1012 3.46
163.0756 C10H11O2+ 1 163.0754 1.5
171.0811 C12H11O+ 1 171.0804 3.57
173.0968 C12H13O+ 1 173.0961 3.98
187.1118 C13H15O+ 1 187.1117 0.39
189.091 C12H13O2+ 1 189.091 -0.27
197.0971 C14H13O+ 1 197.0961 4.9
197.1324 C15H17+ 1 197.1325 -0.33
199.1124 C14H15O+ 1 199.1117 3.24
207.1169 C16H15+ 1 207.1168 0.28
209.1326 C16H17+ 1 209.1325 0.65
213.1275 C15H17O+ 1 213.1274 0.47
215.107 C14H15O2+ 1 215.1067 1.71
217.1224 C14H17O2+ 1 217.1223 0.64
219.1175 C17H15+ 1 219.1168 2.85
221.1325 C17H17+ 1 221.1325 0.27
223.1118 C16H15O+ 1 223.1117 0.32
223.1486 C17H19+ 1 223.1481 1.92
225.1277 C16H17O+ 1 225.1274 1.21
227.1431 C16H19O+ 1 227.143 0.27
229.1223 C15H17O2+ 1 229.1223 -0.15
233.1175 C14H17O3+ 1 233.1172 1.23
237.1279 C17H17O+ 1 237.1274 2.3
237.1645 C18H21+ 1 237.1638 2.84
239.1433 C17H19O+ 1 239.143 1.14
241.159 C17H21O+ 1 241.1587 1.33
243.1385 C16H19O2+ 1 243.138 2.3
247.1334 C15H19O3+ 1 247.1329 2.07
247.1483 C19H19+ 1 247.1481 0.66
249.1278 C18H17O+ 1 249.1274 1.74
249.1643 C19H21+ 1 249.1638 2.19
251.1431 C18H19O+ 1 251.143 0.09
253.1588 C18H21O+ 1 253.1587 0.52
255.1378 C17H19O2+ 1 255.138 -0.52
257.1541 C17H21O2+ 1 257.1536 2.1
261.164 C20H21+ 1 261.1638 0.73
263.1433 C19H19O+ 1 263.143 1.12
265.159 C19H21O+ 1 265.1587 1.13
267.1378 C18H19O2+ 1 267.138 -0.52
267.1747 C19H23O+ 1 267.1743 1.28
269.1541 C18H21O2+ 1 269.1536 1.9
269.1899 C19H25O+ 1 269.19 -0.28
271.149 C21H19+ 1 271.1481 3.09
277.159 C20H21O+ 1 277.1587 1.16
279.1746 C20H23O+ 1 279.1743 0.87
281.154 C19H21O2+ 1 281.1536 1.26
283.1695 C19H23O2+ 1 283.1693 0.98
285.1486 C18H21O3+ 1 285.1485 0.4
285.1852 C19H25O2+ 1 285.1849 1.12
289.159 C21H21O+ 1 289.1587 0.92
295.1696 C20H23O2+ 1 295.1693 1.11
297.1852 C20H25O2+ 1 297.1849 1.02
299.1635 C19H23O3+ 1 299.1642 -2.22
301.1801 C19H25O3+ 1 301.1798 0.95
303.1961 C19H27O3+ 1 303.1955 2.07
307.1697 C21H23O2+ 1 307.1693 1.45
313.1802 C20H25O3+ 1 313.1798 1.11
315.1958 C20H27O3+ 1 315.1955 1.11
325.1801 C21H25O3+ 1 325.1798 0.9
331.1905 C20H27O4+ 1 331.1904 0.44
343.1906 C21H27O4+ 1 343.1904 0.64
349.2014 C20H29O5+ 1 349.201 1.32
361.2012 C21H29O5+ 1 361.201 0.63
379.2115 C21H31O6+ 1 379.2115 0.09
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
121.065 1206.2 3
143.0858 1802.7 5
145.1017 1406.6 4
163.0756 1167.7 3
171.0811 2257.7 7
173.0968 2123.9 6
187.1118 2477.4 7
189.091 1229 3
197.0971 2763.3 8
197.1324 1561.7 4
199.1124 3235.4 10
207.1169 3527.2 11
209.1326 3375.6 10
213.1275 2885 9
215.107 2297.3 7
217.1224 5984.8 18
219.1175 1248 3
221.1325 3382.3 10
223.1118 4787.8 14
223.1486 2897.9 9
225.1277 3863 12
227.1431 3335.5 10
229.1223 2687.9 8
233.1175 1426.2 4
237.1279 9409 29
237.1645 2418.8 7
239.1433 26463.9 82
241.159 3620.4 11
243.1385 1303.8 4
247.1334 3042 9
247.1483 13270.8 41
249.1278 10723.1 33
249.1643 4482.9 13
251.1431 2780.8 8
253.1588 3262.5 10
255.1378 3447.4 10
257.1541 7382.8 23
261.164 6988.6 21
263.1433 9035 28
265.159 36948.3 115
267.1378 8109.8 25
267.1747 26548.7 82
269.1541 4849.5 15
269.1899 3388 10
271.149 2721.5 8
277.159 9504 29
279.1746 22761.1 71
281.154 6835.5 21
283.1695 60694.3 189
285.1486 3181.5 9
285.1852 20666.4 64
289.159 23848.1 74
295.1696 33502.5 104
297.1852 36801.6 114
299.1635 3534.9 11
301.1801 12554.1 39
303.1961 2246.4 7
307.1697 75518.2 235
313.1802 104519.2 326
315.1958 10416.6 32
325.1801 161144.2 502
331.1905 40068.5 125
343.1906 213395 665
349.2014 11422.6 35
361.2012 158336.1 493
379.2115 320213.9 999
//
