MassBank Record: NA000136



 6-beta-Hydroxycortisol; LC-ESI-ITFT; MS2; CE: 100%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000136
RECORD_TITLE: 6-beta-Hydroxycortisol; LC-ESI-ITFT; MS2; CE: 100%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100 % (nominal) AC$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 6.511 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$SPLASH: splash10-054o-3900000000-37d30efd5e39bb3a9ba9 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0177 C3H3O+ 1 55.0178 -2.28 55.0541 C4H7+ 1 55.0542 -1.6 67.0543 C5H7+ 1 67.0542 0.75 69.0336 C4H5O+ 1 69.0335 1.18 69.0699 C5H9+ 1 69.0699 0.18 77.0388 C6H5+ 1 77.0386 3 79.0544 C6H7+ 1 79.0542 2.6 81.0701 C6H9+ 1 81.0699 3.33 83.0494 C5H7O+ 1 83.0491 2.56 91.0546 C7H7+ 1 91.0542 3.71 93.0702 C7H9+ 1 93.0699 3.71 95.0494 C6H7O+ 1 95.0491 2.83 95.0859 C7H11+ 1 95.0855 3.62 97.0651 C6H9O+ 1 97.0648 3.37 103.0546 C8H7+ 1 103.0542 4.07 105.0451 C6H5N2+ 1 105.0447 3.74 105.0703 C8H9+ 1 105.0699 3.9 107.0494 C7H7O+ 1 107.0491 1.97 107.086 C8H11+ 1 107.0855 4.23 109.0653 C7H9O+ 1 109.0648 4.28 115.0547 C9H7+ 1 115.0542 3.96 116.0624 C9H8+ 1 116.0621 2.65 117.0702 C9H9+ 1 117.0699 3.07 119.0858 C9H11+ 1 119.0855 2.71 121.0652 C8H9O+ 1 121.0648 3.13 128.0624 C10H8+ 1 128.0621 2.71 129.0702 C10H9+ 1 129.0699 2.67 130.0779 C10H10+ 1 130.0777 1.81 131.0859 C10H11+ 1 131.0855 3.18 133.1016 C10H13+ 1 133.1012 2.98 135.0808 C9H11O+ 1 135.0804 2.4 141.0702 C11H9+ 1 141.0699 2.35 142.078 C11H10+ 1 142.0777 2.44 143.0859 C11H11+ 1 143.0855 2.31 145.065 C10H9O+ 1 145.0648 1.28 145.1016 C11H13+ 1 145.1012 3.12 152.0623 C12H8+ 1 152.0621 1.64 153.0703 C12H9+ 1 153.0699 2.74 154.078 C12H10+ 1 154.0777 1.74 155.0607 C10H7N2+ 1 155.0604 1.87 155.086 C12H11+ 1 155.0855 2.91 156.0939 C12H12+ 1 156.0934 3.29 157.0648 C11H9O+ 1 157.0648 -0.06 157.1018 C12H13+ 1 157.1012 3.67 159.0806 C11H11O+ 1 159.0804 1.2 165.0703 C13H9+ 1 165.0699 2.47 166.0782 C13H10+ 1 166.0777 2.9 167.0859 C13H11+ 1 167.0855 2.15 168.0935 C13H12+ 1 168.0934 0.85 169.1014 C13H13+ 1 169.1012 1.38 178.0785 C14H10+ 1 178.0777 4.31 179.0859 C14H11+ 1 179.0855 1.98 180.0939 C14H12+ 1 180.0934 3.06 181.1016 C14H13+ 1 181.1012 2.21 183.1173 C14H15+ 1 183.1168 2.76 190.0778 C15H10+ 1 190.0777 0.51 191.0861 C15H11+ 1 191.0855 2.84 192.0937 C15H12+ 1 192.0934 1.8 193.1017 C15H13+ 1 193.1012 2.83 195.1175 C15H15+ 1 195.1168 3.38 202.0784 C16H10+ 1 202.0777 3.41 203.0859 C16H11+ 1 203.0855 1.75 205.101 C16H13+ 1 205.1012 -0.85 207.1167 C16H15+ 1 207.1168 -0.6 209.1332 C16H17+ 1 209.1325 3.57 223.1488 C17H19+ 1 223.1481 3.18 PK$NUM_PEAK: 66 PK$PEAK: m/z int. rel.int. 55.0177 3477.7 85 55.0541 5343.9 131 67.0543 9507.4 234 69.0336 1373 33 69.0699 1907.2 47 77.0388 5389.8 132 79.0544 15521.6 382 81.0701 9837.9 242 83.0494 5825.3 143 91.0546 40502.6 999 93.0702 15852.5 391 95.0494 3438.8 84 95.0859 4123.5 101 97.0651 8531.7 210 103.0546 4231.6 104 105.0451 6779.4 167 105.0703 35599.3 878 107.0494 3723.8 91 107.086 4488.6 110 109.0653 4620.2 113 115.0547 8322.5 205 116.0624 3270.1 80 117.0702 11758 290 119.0858 10060.8 248 121.0652 8439 208 128.0624 18515.2 456 129.0702 15354.7 378 130.0779 5747.5 141 131.0859 13271.6 327 133.1016 2128.6 52 135.0808 2081.2 51 141.0702 14417.3 355 142.078 13185.8 325 143.0859 11682.3 288 145.065 3459.2 85 145.1016 4647.6 114 152.0623 2551.6 62 153.0703 9567.2 235 154.078 5290.6 130 155.0607 2437.5 60 155.086 14890.4 367 156.0939 3674.3 90 157.0648 1992 49 157.1018 4907.1 121 159.0806 3265.8 80 165.0703 13073.3 322 166.0782 5906 145 167.0859 11885.2 293 168.0935 5150.7 127 169.1014 7224.2 178 178.0785 4788.9 118 179.0859 10721.9 264 180.0939 4069.2 100 181.1016 9207.3 227 183.1173 4396.9 108 190.0778 1588.4 39 191.0861 5245.1 129 192.0937 3977.2 98 193.1017 5217.6 128 195.1175 4491.8 110 202.0784 2042.7 50 203.0859 1786.5 44 205.101 3052.3 75 207.1167 1662.4 41 209.1332 2569.7 63 223.1488 1506 37 //

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