MassBank Record: NA000127



 6-beta-Hydroxycortisol; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000127
RECORD_TITLE: 6-beta-Hydroxycortisol; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 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 AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 116.9861 MS$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$SPLASH: splash10-00n1-1392000000-8b6cb37808f098ac1daa PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 97.0651 C6H9O+ 1 97.0648 3.02 145.1013 C11H13+ 1 145.1012 0.73 149.0967 C10H13O+ 1 149.0961 3.82 187.1118 C13H15O+ 1 187.1117 0.4 237.1272 C17H17O+ 1 237.1274 -0.67 239.1429 C17H19O+ 1 239.143 -0.79 247.149 C19H19+ 1 247.1481 3.34 265.1586 C19H21O+ 1 265.1587 -0.43 279.1748 C20H23O+ 1 279.1743 1.58 283.1704 C19H23O2+ 1 283.1693 3.9 285.1848 C19H25O2+ 1 285.1849 -0.49 313.1812 C20H25O3+ 1 313.1798 4.54 325.1783 C21H25O3+ 1 325.1798 -4.76 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 97.0651 1777.3 422 145.1013 2503.5 594 149.0967 1051.3 249 187.1118 1633.7 387 237.1272 1413.7 335 239.1429 4207.2 999 247.149 1479.6 351 265.1586 3282.8 779 279.1748 1572.6 373 283.1704 2180.5 517 285.1848 1134 269 313.1812 1500.8 356 325.1783 2365.3 561 //

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