ACCESSION: MSBNK-UFZ-WANA409903B085PH
RECORD_TITLE: 6-beta-Hydroxycortisol; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
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: 378.20423868
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
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$CHROMATOGRAPHY: RETENTION_TIME 6.523 min
MS$FOCUSED_ION: BASE_PEAK 379.2116
MS$FOCUSED_ION: PRECURSOR_M/Z 379.2115
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3604857.25
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-004i-0029000000-f798c94cd53273ec9f58
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
97.0651 C6H9O+ 1 97.0648 3.22
239.1428 C17H19O+ 1 239.143 -1
265.1585 C19H21O+ 1 265.1587 -0.69
267.1383 C18H19O2+ 1 267.138 1.42
267.1739 C19H23O+ 1 267.1743 -1.81
279.1748 C20H23O+ 1 279.1743 1.47
283.1695 C19H23O2+ 1 283.1693 0.95
285.185 C19H25O2+ 1 285.1849 0.2
295.1701 C20H23O2+ 1 295.1693 2.8
297.1856 C20H25O2+ 1 297.1849 2.38
307.1695 C21H23O2+ 1 307.1693 0.95
313.1802 C20H25O3+ 1 313.1798 1.09
325.1799 C21H25O3+ 1 325.1798 0.11
331.1899 C20H27O4+ 1 331.1904 -1.47
343.1902 C21H27O4+ 1 343.1904 -0.44
361.2008 C21H29O5+ 1 361.201 -0.33
379.2112 C21H31O6+ 1 379.2115 -0.81
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
97.0651 1124.8 19
239.1428 3830 67
265.1585 4644.1 81
267.1383 1391.9 24
267.1739 4463.9 78
279.1748 2683.6 47
283.1695 5490.1 96
285.185 4393.2 77
295.1701 3018.4 52
297.1856 3001.4 52
307.1695 6576 115
313.1802 5939.1 104
325.1799 12668.7 222
331.1899 1754.6 30
343.1902 14766.2 259
361.2008 6696.3 117
379.2112 56921.3 999
//
