ACCESSION: MSBNK-NaToxAq-NA000140
RECORD_TITLE: 6-beta-Hydroxycortisol; LC-ESI-ITFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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 6.511 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$SPLASH: splash10-05ox-3900000000-66c5b493d0ba909f6ed7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -1.81
67.0543 C5H7+ 1 67.0542 1.21
77.0386 C6H5+ 1 77.0386 0.63
79.0544 C6H7+ 1 79.0542 2.02
81.0703 C6H9+ 1 81.0699 4.93
91.0545 C7H7+ 1 91.0542 2.79
93.07 C7H9+ 1 93.0699 1.41
95.0494 C6H7O+ 1 95.0491 3.15
103.0543 C8H7+ 1 103.0542 0.74
105.045 C6H5N2+ 1 105.0447 3.09
105.0702 C8H9+ 1 105.0699 2.81
107.0494 C7H7O+ 1 107.0491 2.04
115.0546 C9H7+ 1 115.0542 3.43
116.0624 C9H8+ 1 116.0621 3.24
117.0703 C9H9+ 1 117.0699 3.39
128.0623 C10H8+ 1 128.0621 2.11
129.0701 C10H9+ 1 129.0699 1.6
141.0701 C11H9+ 1 141.0699 1.38
142.0779 C11H10+ 1 142.0777 1.37
143.0859 C11H11+ 1 143.0855 2.84
152.0625 C12H8+ 1 152.0621 2.85
153.0701 C12H9+ 1 153.0699 1.64
155.0605 C10H7N2+ 1 155.0604 0.69
155.086 C12H11+ 1 155.0855 3.31
165.0701 C13H9+ 1 165.0699 1.18
166.0782 C13H10+ 1 166.0777 3.27
167.0859 C13H11+ 1 167.0855 2.51
178.0781 C14H10+ 1 178.0777 2.43
179.0861 C14H11+ 1 179.0855 3.34
191.0862 C15H11+ 1 191.0855 3.4
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
55.0541 2575 171
67.0543 1036.8 69
77.0386 2064.6 137
79.0544 5130.3 342
81.0703 2364.3 157
91.0545 14978.1 999
93.07 2717.1 181
95.0494 1476.9 98
103.0543 2424.5 161
105.045 4906 327
105.0702 7149.3 476
107.0494 1837.3 122
115.0546 4958.9 330
116.0624 2256.3 150
117.0703 3136.5 209
128.0623 6743.4 449
129.0701 6123.9 408
141.0701 6891.8 459
142.0779 3435.7 229
143.0859 2253.7 150
152.0625 1646.7 109
153.0701 4569.5 304
155.0605 1739 115
155.086 2537.2 169
165.0701 7250.4 483
166.0782 2113.6 140
167.0859 3300.5 220
178.0781 2730.8 182
179.0861 3088.9 206
191.0862 2309.2 154
//
