ACCESSION: MSBNK-NaToxAq-NA000126
RECORD_TITLE: 6-beta-Hydroxycortisol; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-00p0-0296000000-62c49c28aebc222e2b97
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
97.0652 C6H9O+ 1 97.0648 4.04
121.0649 C8H9O+ 1 121.0648 0.84
145.1017 C11H13+ 1 145.1012 3.35
163.0757 C10H11O2+ 1 163.0754 2.25
173.0962 C12H13O+ 1 173.0961 0.63
185.0956 C13H13O+ 1 185.0961 -2.51
187.1112 C13H15O+ 1 187.1117 -2.87
217.1224 C14H17O2+ 1 217.1223 0.5
239.143 C17H19O+ 1 239.143 -0.01
251.1421 C18H19O+ 1 251.143 -3.8
257.1547 C17H21O2+ 1 257.1536 4.12
263.1436 C19H19O+ 1 263.143 2.16
265.1594 C19H21O+ 1 265.1587 2.63
267.1377 C18H19O2+ 1 267.138 -1.09
267.1743 C19H23O+ 1 267.1743 0.02
279.1744 C20H23O+ 1 279.1743 0.1
283.169 C19H23O2+ 1 283.1693 -0.75
285.1855 C19H25O2+ 1 285.1849 2.19
295.1707 C20H23O2+ 1 295.1693 4.93
297.1857 C20H25O2+ 1 297.1849 2.76
307.17 C21H23O2+ 1 307.1693 2.55
313.1796 C20H25O3+ 1 313.1798 -0.55
325.1804 C21H25O3+ 1 325.1798 1.84
343.1905 C21H27O4+ 1 343.1904 0.46
361.2002 C21H29O5+ 1 361.201 -2.15
379.2115 C21H31O6+ 1 379.2115 0.09
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
97.0652 2048.4 305
121.0649 1546.1 230
145.1017 1410.2 210
163.0757 940.7 140
173.0962 2155.9 321
185.0956 1308.3 194
187.1112 1427.5 212
217.1224 1699.4 253
239.143 5231.9 779
251.1421 1095 163
257.1547 1804.4 268
263.1436 1252.5 186
265.1594 5130 764
267.1377 1676.4 249
267.1743 4771.9 710
279.1744 2624.6 390
283.169 4311.1 642
285.1855 4005.9 596
295.1707 1604.6 239
297.1857 3159.5 470
307.17 3900 580
313.1796 2988.1 445
325.1804 6706.6 999
343.1905 5069.9 755
361.2002 3217.1 479
379.2115 5946.9 885
//
