ACCESSION: MSBNK-UFZ-WANA409925AF82PH
RECORD_TITLE: 6-beta-Hydroxycortisol; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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: 378.20423868
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390
AC$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 6.513 min

MS$FOCUSED_ION: BASE_PEAK 379.2118
MS$FOCUSED_ION: PRECURSOR_M/Z 379.2115
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3630457.5
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 3.11.2

PK$SPLASH: splash10-054o-2900000000-eb86e8829e1b6eabcd2b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0177 C3H3O+ 1 55.0178 -3.39
  55.0542 C4H7+ 1 55.0542 -0.29
  67.0542 C5H7+ 1 67.0542 -0.42
  79.0544 C6H7+ 1 79.0542 1.67
  81.0701 C6H9+ 1 81.0699 2.98
  83.0492 C5H7O+ 1 83.0491 1.01
  91.0544 C7H7+ 1 91.0542 2.45
  93.0701 C7H9+ 1 93.0699 2.71
  95.0857 C7H11+ 1 95.0855 2.07
  97.065 C6H9O+ 1 97.0648 2.65
  105.0701 C8H9+ 1 105.0699 2.17
  107.0495 C7H7O+ 1 107.0491 2.92
  107.086 C8H11+ 1 107.0855 4.05
  109.0647 C7H9O+ 1 109.0648 -0.64
  115.0547 C9H7+ 1 115.0542 3.97
  117.0702 C9H9+ 1 117.0699 2.41
  119.0858 C9H11+ 1 119.0855 2.04
  121.065 C8H9O+ 1 121.0648 1.95
  128.0625 C10H8+ 1 128.0621 3.37
  129.07 C10H9+ 1 129.0699 1.1
  131.0858 C10H11+ 1 131.0855 2.37
  133.1017 C10H13+ 1 133.1012 3.83
  141.07 C11H9+ 1 141.0699 0.55
  142.078 C11H10+ 1 142.0777 1.93
  143.0858 C11H11+ 1 143.0855 2.13
  145.1014 C11H13+ 1 145.1012 1.56
  153.0706 C12H9+ 1 153.0699 4.92
  155.0859 C12H11+ 1 155.0855 2.38
  156.094 C12H12+ 1 156.0934 3.92
  157.1014 C12H13+ 1 157.1012 1.56
  159.0807 C11H11O+ 1 159.0804 1.87
  165.0701 C13H9+ 1 165.0699 1.3
  166.0778 C13H10+ 1 166.0777 0.66
  167.0859 C13H11+ 1 167.0855 1.94
  168.0934 C13H12+ 1 168.0934 0.02
  169.1017 C13H13+ 1 169.1012 3.27
  171.0809 C12H11O+ 1 171.0804 2.85
  178.0784 C14H10+ 1 178.0777 4.06
  179.086 C14H11+ 1 179.0855 2.67
  180.0932 C14H12+ 1 180.0934 -0.64
  181.1015 C14H13+ 1 181.1012 1.56
  182.1097 C14H14+ 1 182.109 3.65
  183.1173 C14H15+ 1 183.1168 2.38
  191.0864 C15H11+ 1 191.0855 4.71
  192.0928 C15H12+ 1 192.0934 -2.86
  193.1014 C15H13+ 1 193.1012 1.35
  195.1173 C15H15+ 1 195.1168 2.6
  205.1006 C16H13+ 1 205.1012 -3.04
  209.1325 C16H17+ 1 209.1325 0.12
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  55.0177 1249.9 98
  55.0542 1441.1 113
  67.0542 2617.8 206
  79.0544 4673.8 368
  81.0701 4102.4 323
  83.0492 1755.9 138
  91.0544 9534.5 751
  93.0701 6798.1 535
  95.0857 1628 128
  97.065 3822.9 301
  105.0701 12670.7 999
  107.0495 1005.8 79
  107.086 2371.3 186
  109.0647 1844.9 145
  115.0547 1568.4 123
  117.0702 4116.2 324
  119.0858 5290.5 417
  121.065 3411.9 269
  128.0625 4512 355
  129.07 5519.6 435
  131.0858 5956.5 469
  133.1017 1104.3 87
  141.07 3240.8 255
  142.078 3575.7 281
  143.0858 6479.2 510
  145.1014 3138 247
  153.0706 1814.4 143
  155.0859 5865.3 462
  156.094 2335.2 184
  157.1014 2663.6 210
  159.0807 1552.7 122
  165.0701 2981.3 235
  166.0778 1301.5 102
  167.0859 3301.6 260
  168.0934 1626.3 128
  169.1017 4438.1 349
  171.0809 1240.1 97
  178.0784 2005.5 158
  179.086 2783 219
  180.0932 2465.5 194
  181.1015 3622.7 285
  182.1097 1088.4 85
  183.1173 3324.8 262
  191.0864 2146.4 169
  192.0928 2062.1 162
  193.1014 2521.5 198
  195.1173 2113.2 166
  205.1006 985.5 77
  209.1325 1538.4 121
//