ACCESSION: MSBNK-NaToxAq-NA000124
RECORD_TITLE: 6-beta-Hydroxycortisol; LC-ESI-ITFT; MS2; CE: 20%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$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 6.523 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 379.2119
MS$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$SPLASH: splash10-004i-0029000000-966043b2ace358995e1b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
97.0653 C6H9O+ 1 97.0648 4.99
239.1429 C17H19O+ 1 239.143 -0.58
265.1586 C19H21O+ 1 265.1587 -0.36
267.1384 C18H19O2+ 1 267.138 1.77
267.174 C19H23O+ 1 267.1743 -1.46
279.1749 C20H23O+ 1 279.1743 1.96
283.1697 C19H23O2+ 1 283.1693 1.51
285.1851 C19H25O2+ 1 285.1849 0.8
295.1703 C20H23O2+ 1 295.1693 3.49
297.1858 C20H25O2+ 1 297.1849 3.07
307.1698 C21H23O2+ 1 307.1693 1.65
313.1804 C20H25O3+ 1 313.1798 1.79
325.1801 C21H25O3+ 1 325.1798 0.81
331.1901 C20H27O4+ 1 331.1904 -0.76
343.1905 C21H27O4+ 1 343.1904 0.28
361.2011 C21H29O5+ 1 361.201 0.38
379.2115 C21H31O6+ 1 379.2115 -0.16
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
97.0653 1124.8 19
239.1429 3830 67
265.1586 4644.1 81
267.1384 1391.9 24
267.174 4463.9 78
279.1749 2683.6 47
283.1697 5490.1 96
285.1851 4393.2 77
295.1703 3018.4 52
297.1858 3001.4 52
307.1698 6576 115
313.1804 5939.1 104
325.1801 12668.7 222
331.1901 1754.6 30
343.1905 14766.2 259
361.2011 6696.3 117
379.2115 56921.3 999
//
