MassBank Record: NA000126



 6-beta-Hydroxycortisol; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
PUBLICATION: 
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$LINK: CHEMSPIDER 5254712
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 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 50 x 2.1 mm 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 //