ACCESSION: MSBNK-NaToxAq-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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 95 % (nominal)
AC$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 6.535 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
//
