ACCESSION: MSBNK-UFZ-WANA409901AD6CPH
RECORD_TITLE: 6-beta-Hydroxycortisol; LC-ESI-ITFT; MS2; CE: 10%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal)
AC$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$SPLASH: splash10-004i-0009000000-8dff079d54d2bca271a6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  325.1798 C21H25O3+ 1 325.1798 -0.17
  343.1904 C21H27O4+ 1 343.1904 0.01
  361.2021 C21H29O5+ 1 361.201 3.05
  379.2113 C21H31O6+ 1 379.2115 -0.65
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  325.1798 1854.5 13
  343.1904 3374.8 25
  361.2021 1888 14
  379.2113 134007.8 999
//