ACCESSION: MSBNK-NaToxAq-NA000130
RECORD_TITLE: 6-beta-Hydroxycortisol; LC-ESI-ITFT; MS2; CE: 45%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$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$SPLASH: splash10-03fu-0039000000-e927c526afd528b6b108
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
239.1439 C17H19O+ 1 239.143 3.55
247.1477 C19H19+ 1 247.1481 -1.54
249.1281 C18H17O+ 1 249.1274 2.86
265.1583 C19H21O+ 1 265.1587 -1.47
267.1751 C19H23O+ 1 267.1743 3.02
279.175 C20H23O+ 1 279.1743 2.23
283.1693 C19H23O2+ 1 283.1693 0.23
285.1861 C19H25O2+ 1 285.1849 4.21
289.1593 C21H21O+ 1 289.1587 2.17
295.1701 C20H23O2+ 1 295.1693 2.78
297.1851 C20H25O2+ 1 297.1849 0.54
301.1792 C19H25O3+ 1 301.1798 -2.09
307.1694 C21H23O2+ 1 307.1693 0.42
313.1805 C20H25O3+ 1 313.1798 2.1
325.1801 C21H25O3+ 1 325.1798 0.96
331.1902 C20H27O4+ 1 331.1904 -0.43
343.1905 C21H27O4+ 1 343.1904 0.34
361.2012 C21H29O5+ 1 361.201 0.64
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
239.1439 3261.2 151
247.1477 983.1 45
249.1281 1781.8 82
265.1583 3564.7 165
267.1751 2663.3 123
279.175 2221.5 103
283.1693 6643.7 308
285.1861 2001 92
289.1593 3058.3 142
295.1701 3690.5 171
297.1851 3768.3 175
301.1792 1129.8 52
307.1694 7980.4 370
313.1805 10927.1 507
325.1801 17584.6 817
331.1902 3408 158
343.1905 21501.7 999
361.2012 13863.7 644
//
