ACCESSION: MSBNK-UFZ-WANA409911C9CFPH
RECORD_TITLE: 6-beta-Hydroxycortisol; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.592 min
MS$FOCUSED_ION: BASE_PEAK 116.986
MS$FOCUSED_ION: PRECURSOR_M/Z 379.2115
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 652372.94
MS$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$SPLASH: splash10-014s-1290000000-d416168d29036dbf13f2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
93.0703 C7H9+ 1 93.0699 4.19
97.0649 C6H9O+ 1 97.0648 1.07
145.1012 C11H13+ 1 145.1012 -0.03
149.0966 C10H13O+ 1 149.0961 3.09
187.1117 C13H15O+ 1 187.1117 -0.36
237.1271 C17H17O+ 1 237.1274 -1.34
239.1427 C17H19O+ 1 239.143 -1.43
247.1488 C19H19+ 1 247.1481 2.77
265.1584 C19H21O+ 1 265.1587 -0.94
267.1756 C19H23O+ 1 267.1743 4.56
279.1746 C20H23O+ 1 279.1743 1.04
283.1702 C19H23O2+ 1 283.1693 3.34
285.1846 C19H25O2+ 1 285.1849 -1.06
313.181 C20H25O3+ 1 313.1798 3.63
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
93.0703 1167.4 277
97.0649 1777.3 422
145.1012 2503.5 594
149.0966 1051.3 249
187.1117 1633.7 387
237.1271 1413.7 335
239.1427 4207.2 999
247.1488 1479.6 351
265.1584 3282.8 779
267.1756 2840 674
279.1746 1572.6 373
283.1702 2180.5 517
285.1846 1134 269
313.181 1500.8 356
//
