MassBank Record: NA000142



 6-beta-Hydroxycortisol; LC-ESI-ITFT; MS2; CE: 95%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000142
RECORD_TITLE: 6-beta-Hydroxycortisol; LC-ESI-ITFT; MS2; CE: 95%; 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
PUBLICATION: 
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$LINK: CHEMSPIDER 5254712
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 95 % (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$CHROMATOGRAPHY: RETENTION_TIME 6.535 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 379.2118 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: splash10-03fu-0069000000-d08910b346cb215a5614 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 155.0859 C12H11+ 1 155.0855 2.4 161.0968 C11H13O+ 1 161.0961 4.31 187.1126 C13H15O+ 1 187.1117 4.4 213.128 C15H17O+ 1 213.1274 2.84 223.1122 C16H15O+ 1 223.1117 2.04 237.1279 C17H17O+ 1 237.1274 2.27 239.1437 C17H19O+ 1 239.143 2.77 247.1488 C19H19+ 1 247.1481 2.55 249.128 C18H17O+ 1 249.1274 2.44 249.1643 C19H21+ 1 249.1638 2.1 255.1385 C17H19O2+ 1 255.138 1.95 261.1644 C20H21+ 1 261.1638 2.36 263.1434 C19H19O+ 1 263.143 1.45 265.1594 C19H21O+ 1 265.1587 2.83 267.1389 C18H19O2+ 1 267.138 3.41 267.175 C19H23O+ 1 267.1743 2.58 277.1594 C20H21O+ 1 277.1587 2.62 279.1749 C20H23O+ 1 279.1743 2.07 283.1698 C19H23O2+ 1 283.1693 2.09 285.1856 C19H25O2+ 1 285.1849 2.41 289.1595 C21H21O+ 1 289.1587 2.68 295.1699 C20H23O2+ 1 295.1693 2.17 297.1855 C20H25O2+ 1 297.1849 2.06 307.1699 C21H23O2+ 1 307.1693 2.19 313.1803 C20H25O3+ 1 313.1798 1.68 315.1952 C20H27O3+ 1 315.1955 -0.85 325.1803 C21H25O3+ 1 325.1798 1.58 331.1905 C20H27O4+ 1 331.1904 0.36 343.1907 C21H27O4+ 1 343.1904 0.83 361.2011 C21H29O5+ 1 361.201 0.38 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 155.0859 1118.8 10 161.0968 2151.7 20 187.1126 2799 27 213.128 3656.6 35 223.1122 3577 34 237.1279 7828.3 75 239.1437 23409.9 227 247.1488 10852.7 105 249.128 9149.6 88 249.1643 3011.8 29 255.1385 3108.2 30 261.1644 7080.2 68 263.1434 7699.5 74 265.1594 28844.4 279 267.1389 6433.7 62 267.175 22621.4 219 277.1594 7522.3 72 279.1749 21578.4 209 283.1698 41965.9 407 285.1856 13311.2 129 289.1595 18474.3 179 295.1699 25678.4 249 297.1855 22753.5 220 307.1699 53281.9 516 313.1803 58483.9 567 315.1952 5760.2 55 325.1803 95098.8 922 331.1905 16130.5 156 343.1907 102979.4 999 361.2011 75180.5 729 //