MassBank Record: NA000148



 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: NA000148
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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 115 % (nominal) AC$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$SPLASH: splash10-03fu-0079000000-df04d18e2e1a160a8401 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 173.0962 C12H13O+ 1 173.0961 0.67 195.117 C15H15+ 1 195.1168 0.94 197.1327 C15H17+ 1 197.1325 1.1 199.1111 C14H15O+ 1 199.1117 -3.06 209.1319 C16H17+ 1 209.1325 -2.74 221.1323 C17H17+ 1 221.1325 -0.99 223.1113 C16H15O+ 1 223.1117 -1.79 223.1484 C17H19+ 1 223.1481 1.25 225.1266 C16H17O+ 1 225.1274 -3.43 227.1421 C16H19O+ 1 227.143 -4.36 235.1479 C18H19+ 1 235.1481 -1.04 237.1274 C17H17O+ 1 237.1274 0.02 239.1427 C17H19O+ 1 239.143 -1.54 241.1589 C17H21O+ 1 241.1587 0.99 247.1482 C19H19+ 1 247.1481 0.25 249.1269 C18H17O+ 1 249.1274 -2.13 249.1633 C19H21+ 1 249.1638 -1.85 253.1589 C18H21O+ 1 253.1587 0.83 255.1386 C17H19O2+ 1 255.138 2.64 257.1538 C17H21O2+ 1 257.1536 0.64 261.1634 C20H21+ 1 261.1638 -1.58 263.1436 C19H19O+ 1 263.143 2.21 265.1588 C19H21O+ 1 265.1587 0.39 267.1378 C18H19O2+ 1 267.138 -0.56 267.1743 C19H23O+ 1 267.1743 -0.14 269.1536 C18H21O2+ 1 269.1536 -0.18 277.1584 C20H21O+ 1 277.1587 -1.06 279.1743 C20H23O+ 1 279.1743 -0.14 281.1543 C19H21O2+ 1 281.1536 2.32 283.1691 C19H23O2+ 1 283.1693 -0.47 285.1851 C19H25O2+ 1 285.1849 0.85 289.1585 C21H21O+ 1 289.1587 -0.61 295.1694 C20H23O2+ 1 295.1693 0.56 297.1852 C20H25O2+ 1 297.1849 0.9 299.1632 C19H23O3+ 1 299.1642 -3.23 301.1789 C19H25O3+ 1 301.1798 -3.18 307.1694 C21H23O2+ 1 307.1693 0.5 313.1797 C20H25O3+ 1 313.1798 -0.28 315.195 C20H27O3+ 1 315.1955 -1.41 325.1797 C21H25O3+ 1 325.1798 -0.31 331.1897 C20H27O4+ 1 331.1904 -2.14 343.1903 C21H27O4+ 1 343.1904 -0.23 349.2003 C20H29O5+ 1 349.201 -1.79 361.2009 C21H29O5+ 1 361.201 -0.07 PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 173.0962 1364.4 29 195.117 1510.5 32 197.1327 1034.2 22 199.1111 1929.6 41 209.1319 2236.3 48 221.1323 2483.8 53 223.1113 1742.7 37 223.1484 1239.7 26 225.1266 1929.7 41 227.1421 1614.7 34 235.1479 1675.6 36 237.1274 4188.9 90 239.1427 9530.3 205 241.1589 2080.2 44 247.1482 4107.5 88 249.1269 4745.3 102 249.1633 3120.5 67 253.1589 1570.3 33 255.1386 1470.5 31 257.1538 2670.6 57 261.1634 3291.9 71 263.1436 2275.6 49 265.1588 12772.1 275 267.1378 3484.8 75 267.1743 12734.1 274 269.1536 2021.2 43 277.1584 3792.2 81 279.1743 9196.5 198 281.1543 2141.1 46 283.1691 17715.8 382 285.1851 5633.1 121 289.1585 8393.4 181 295.1694 13890.8 299 297.1852 11589.2 250 299.1632 1988.7 42 301.1789 2656.7 57 307.1694 20478 441 313.1797 22853.6 493 315.195 2710.7 58 325.1797 38965.1 840 331.1897 6076.7 131 343.1903 46301.6 999 349.2003 2411.3 52 361.2009 37536.1 809 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)