ACCESSION: MSBNK-Athens_Univ-AU283801
RECORD_TITLE: 6-beta-Hydroxycortisol; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2838

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: 378.2042387
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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.419 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 379.211
MS$FOCUSED_ION: PRECURSOR_M/Z 379.2115
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-004i-0009000000-4ce7f4950ea6e36fa663
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  173.0953 C12H13O+ 1 173.0961 -4.31
  217.1195 C14H17O2+ 1 217.1223 -12.86
  239.1406 C17H19O+ 1 239.143 -10.11
  247.1466 C19H19+ 1 247.1481 -6.11
  265.1574 C19H21O+ 1 265.1587 -4.9
  267.175 C19H23O+ 2 267.1743 2.34
  279.1725 C20H23O+ 1 279.1743 -6.46
  283.1695 C19H23O2+ 1 283.1693 0.78
  284.1786 C19H24O2+ 1 284.1771 5.38
  285.185 C19H25O2+ 1 285.1849 0.28
  289.1603 C21H21O+ 2 289.1587 5.57
  295.1686 C20H23O2+ 1 295.1693 -2.37
  297.187 C20H25O2+ 1 297.1849 6.88
  301.1809 C19H25O3+ 1 301.1798 3.58
  307.1685 C21H23O2+ 1 307.1693 -2.35
  308.1727 C20[13]CH23O2+ 1 308.1732 -1.38
  313.1772 C20H25O3+ 1 313.1798 -8.23
  314.1844 C19[13]CH25O3+ 1 314.1837 2.22
  315.195 C20H27O3+ 1 315.1955 -1.49
  325.1807 C21H25O3+ 1 325.1798 2.82
  326.1854 C20[13]CH25O3+ 1 326.1837 5.04
  331.1923 C20H27O4+ 1 331.1904 5.65
  343.1894 C21H27O4+ 1 343.1904 -3
  344.193 C20[13]CH27O4+ 1 344.1943 -3.84
  361.2018 C21H29O5+ 1 361.201 2.32
  362.2058 C20[13]CH29O5+ 1 362.2049 2.7
  379.2115 C21H31O6+ 1 379.2115 -0.17
  380.2143 C20[13]CH31O6+ 1 380.2154 -2.9
  381.2142 C19[13]C2H31O6+ 1 381.2188 -12.04
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  173.0953 360 5
  217.1195 360 5
  239.1406 868 12
  247.1466 420 6
  265.1574 816 12
  267.175 1064 15
  279.1725 492 7
  283.1695 760 11
  284.1786 472 6
  285.185 944 13
  289.1603 580 8
  295.1686 460 6
  297.187 908 13
  301.1809 556 8
  307.1685 1176 17
  308.1727 496 7
  313.1772 2404 35
  314.1844 560 8
  315.195 496 7
  325.1807 4488 66
  326.1854 1024 15
  331.1923 708 10
  343.1894 5760 84
  344.193 1708 25
  361.2018 2240 32
  362.2058 684 10
  379.2115 67844 999
  380.2143 15624 230
  381.2142 2656 39
//