ACCESSION: MSBNK-NaToxAq-NA000144
RECORD_TITLE: 6-beta-Hydroxycortisol; LC-ESI-ITFT; MS2; CE: 105%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105 % (nominal)
AC$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$SPLASH: splash10-03fu-0069000000-9c27272208e5fde4f405
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
161.0958 C11H13O+ 1 161.0961 -1.94
187.1118 C13H15O+ 1 187.1117 0.32
213.128 C15H17O+ 1 213.1274 2.91
223.1119 C16H15O+ 1 223.1117 0.6
237.1278 C17H17O+ 1 237.1274 1.69
239.1439 C17H19O+ 1 239.143 3.53
247.1484 C19H19+ 1 247.1481 1.13
249.1278 C18H17O+ 1 249.1274 1.71
249.1637 C19H21+ 1 249.1638 -0.22
255.1387 C17H19O2+ 1 255.138 2.73
261.1644 C20H21+ 1 261.1638 2.48
263.1431 C19H19O+ 1 263.143 0.41
265.1592 C19H21O+ 1 265.1587 2.02
267.1391 C18H19O2+ 1 267.138 4.44
267.1757 C19H23O+ 1 267.1743 4.98
277.158 C20H21O+ 1 277.1587 -2.55
279.1753 C20H23O+ 1 279.1743 3.6
283.1698 C19H23O2+ 1 283.1693 1.77
285.186 C19H25O2+ 1 285.1849 3.8
289.1589 C21H21O+ 1 289.1587 0.78
295.1696 C20H23O2+ 1 295.1693 1.03
297.1856 C20H25O2+ 1 297.1849 2.37
307.1699 C21H23O2+ 1 307.1693 2.09
313.1801 C20H25O3+ 1 313.1798 1
315.1954 C20H27O3+ 1 315.1955 -0.08
325.18 C21H25O3+ 1 325.1798 0.64
331.1908 C20H27O4+ 1 331.1904 1.19
343.1907 C21H27O4+ 1 343.1904 0.83
361.2011 C21H29O5+ 1 361.201 0.55
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
161.0958 1160.8 39
187.1118 1091.1 36
213.128 1172.4 39
223.1119 1535.5 51
237.1278 2668.5 90
239.1439 5941 200
247.1484 2715.7 91
249.1278 3405.3 115
249.1637 1467.4 49
255.1387 1009.2 34
261.1644 1593.5 53
263.1431 2179.1 73
265.1592 7289.7 246
267.1391 2328.7 78
267.1757 4755.6 160
277.158 1493.8 50
279.1753 6649.1 224
283.1698 9712.5 328
285.186 3462.1 117
289.1589 4739.2 160
295.1696 7162.7 242
297.1856 6154 208
307.1699 14770 499
313.1801 14486.8 490
315.1954 1586.4 53
325.18 23587.1 797
331.1908 4336.1 146
343.1907 29534.2 999
361.2011 19729.9 667
//
