MassBank Record: NA000146



 6-beta-Hydroxycortisol; LC-ESI-ITFT; MS2; CE: 115%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000146
RECORD_TITLE: 6-beta-Hydroxycortisol; LC-ESI-ITFT; MS2; CE: 115%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 115 % (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$CHROMATOGRAPHY: RETENTION_TIME 6.488 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 379.2121 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-0079000000-1735481c0076a7a1f32f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 173.0962 C12H13O+ 1 173.0961 0.67 195.1168 C15H15+ 1 195.1168 -0.07 197.1326 C15H17+ 1 197.1325 0.56 199.1117 C14H15O+ 1 199.1117 0.01 209.132 C16H17+ 1 209.1325 -2.23 221.1323 C17H17+ 1 221.1325 -0.86 223.1117 C16H15O+ 1 223.1117 -0.36 223.1486 C17H19+ 1 223.1481 2.14 225.1273 C16H17O+ 1 225.1274 -0.31 227.1435 C16H19O+ 1 227.143 1.89 235.1479 C18H19+ 1 235.1481 -1.1 237.1278 C17H17O+ 1 237.1274 1.56 239.143 C17H19O+ 1 239.143 -0.32 241.1582 C17H21O+ 1 241.1587 -1.86 247.1478 C19H19+ 1 247.1481 -1.36 249.1278 C18H17O+ 1 249.1274 1.49 249.1639 C19H21+ 1 249.1638 0.66 253.1585 C18H21O+ 1 253.1587 -0.92 255.1382 C17H19O2+ 1 255.138 1.02 257.1539 C17H21O2+ 1 257.1536 1.23 261.1638 C20H21+ 1 261.1638 0.05 263.1429 C19H19O+ 1 263.143 -0.69 265.1587 C19H21O+ 1 265.1587 0.05 267.1379 C18H19O2+ 1 267.138 -0.22 267.1744 C19H23O+ 1 267.1743 0.09 269.1541 C18H21O2+ 1 269.1536 1.87 277.1586 C20H21O+ 1 277.1587 -0.4 279.1743 C20H23O+ 1 279.1743 -0.25 281.1535 C19H21O2+ 1 281.1536 -0.29 283.1692 C19H23O2+ 1 283.1693 -0.25 285.1849 C19H25O2+ 1 285.1849 0 289.1587 C21H21O+ 1 289.1587 0.13 295.1694 C20H23O2+ 1 295.1693 0.36 297.1848 C20H25O2+ 1 297.1849 -0.44 299.1644 C19H23O3+ 1 299.1642 0.64 301.1797 C19H25O3+ 1 301.1798 -0.35 307.1693 C21H23O2+ 1 307.1693 0.01 313.1799 C20H25O3+ 1 313.1798 0.31 315.1952 C20H27O3+ 1 315.1955 -0.83 325.1799 C21H25O3+ 1 325.1798 0.16 331.1904 C20H27O4+ 1 331.1904 0.08 343.1904 C21H27O4+ 1 343.1904 0.04 349.2011 C20H29O5+ 1 349.201 0.57 361.201 C21H29O5+ 1 361.201 0.1 PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 173.0962 1790.1 24 195.1168 2082.3 28 197.1326 1624.6 21 199.1117 2938.1 39 209.132 3094 41 221.1323 3697.9 50 223.1117 3349.9 45 223.1486 1697.5 22 225.1273 2823.7 38 227.1435 2552.3 34 235.1479 2470.5 33 237.1278 7539.1 102 239.143 17286.3 233 241.1582 2458 33 247.1478 8680.4 117 249.1278 6330.3 85 249.1639 3008 40 253.1585 2517 34 255.1382 2872.5 38 257.1539 4591.2 62 261.1638 5775.3 78 263.1429 5521.6 74 265.1587 23563.2 318 267.1379 5538 74 267.1744 17725.9 239 269.1541 2475 33 277.1586 5948.3 80 279.1743 16647.9 225 281.1535 3912.5 52 283.1692 28923 391 285.1849 11664.7 157 289.1587 12783.7 173 295.1694 21951 297 297.1848 17824.6 241 299.1644 2120.3 28 301.1797 3441.5 46 307.1693 35804.6 484 313.1799 40631.1 549 315.1952 4502.8 60 325.1799 64340.9 870 331.1904 12530.6 169 343.1904 73813.8 999 349.2011 3894.8 52 361.201 59306.4 802 //