ACCESSION: MSBNK-NaToxAq-NA000128
RECORD_TITLE: 6-beta-Hydroxycortisol; LC-ESI-ITFT; MS2; CE: 35%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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$SPLASH: splash10-03fu-0039000000-a4c6d7a981b53578e782
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
237.1268 C17H17O+ 1 237.1274 -2.66
239.1433 C17H19O+ 1 239.143 1.12
247.1486 C19H19+ 1 247.1481 1.86
249.1282 C18H17O+ 1 249.1274 3.17
265.1586 C19H21O+ 1 265.1587 -0.31
267.1755 C19H23O+ 1 267.1743 4.28
279.1743 C20H23O+ 1 279.1743 -0.06
283.1694 C19H23O2+ 1 283.1693 0.45
285.185 C19H25O2+ 1 285.1849 0.36
289.159 C21H21O+ 1 289.1587 0.9
295.1698 C20H23O2+ 1 295.1693 1.85
297.1848 C20H25O2+ 1 297.1849 -0.49
301.1803 C19H25O3+ 1 301.1798 1.56
307.1694 C21H23O2+ 1 307.1693 0.32
313.1798 C20H25O3+ 1 313.1798 0.06
325.18 C21H25O3+ 1 325.1798 0.59
331.1903 C20H27O4+ 1 331.1904 -0.15
343.1906 C21H27O4+ 1 343.1904 0.52
361.2012 C21H29O5+ 1 361.201 0.64
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
237.1268 1139.7 26
239.1433 5585.6 132
247.1486 2732 64
249.1282 1747.6 41
265.1586 6195.4 146
267.1755 4471.9 105
279.1743 5151.2 122
283.1694 12636.4 299
285.185 4153.9 98
289.159 4772.1 113
295.1698 7128 168
297.1848 7632.3 180
301.1803 2454.3 58
307.1694 15299 362
313.1798 18005.6 426
325.18 30621.9 725
331.1903 7054.2 167
343.1906 42171.8 999
361.2012 31885.2 755
//
