ACCESSION: MSBNK-UFZ-WANA409905070APH
RECORD_TITLE: 6-beta-Hydroxycortisol; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2023.08.12
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 6.523 min

MS$FOCUSED_ION: BASE_PEAK 379.2116
MS$FOCUSED_ION: PRECURSOR_M/Z 379.2115
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3604857.25
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$SPLASH: splash10-00p0-0296000000-0e487c1c6191c23e26fd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  97.065 C6H9O+ 1 97.0648 2.28
  121.0647 C8H9O+ 1 121.0648 -0.47
  145.1015 C11H13+ 1 145.1012 2.4
  163.0756 C10H11O2+ 1 163.0754 1.39
  173.0961 C12H13O+ 1 173.0961 -0.15
  185.0955 C13H13O+ 1 185.0961 -3.28
  187.1111 C13H15O+ 1 187.1117 -3.63
  217.1223 C14H17O2+ 1 217.1223 0.04
  239.1429 C17H19O+ 1 239.143 -0.43
  251.142 C18H19O+ 1 251.143 -4.18
  257.1546 C17H21O2+ 1 257.1536 3.77
  263.1435 C19H19O+ 1 263.143 1.84
  265.1593 C19H21O+ 1 265.1587 2.3
  267.1376 C18H19O2+ 1 267.138 -1.44
  267.1743 C19H23O+ 1 267.1743 -0.33
  279.1742 C20H23O+ 1 279.1743 -0.39
  283.1689 C19H23O2+ 1 283.1693 -1.31
  285.1854 C19H25O2+ 1 285.1849 1.59
  295.1705 C20H23O2+ 1 295.1693 4.25
  297.1855 C20H25O2+ 1 297.1849 2.07
  307.1698 C21H23O2+ 1 307.1693 1.84
  313.1794 C20H25O3+ 1 313.1798 -1.24
  325.1802 C21H25O3+ 1 325.1798 1.14
  343.1903 C21H27O4+ 1 343.1904 -0.26
  361.1999 C21H29O5+ 1 361.201 -2.87
  379.2113 C21H31O6+ 1 379.2115 -0.57
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  97.065 2048.4 305
  121.0647 1546.1 230
  145.1015 1410.2 210
  163.0756 940.7 140
  173.0961 2155.9 321
  185.0955 1308.3 194
  187.1111 1427.5 212
  217.1223 1699.4 253
  239.1429 5231.9 779
  251.142 1095 163
  257.1546 1804.4 268
  263.1435 1252.5 186
  265.1593 5130 764
  267.1376 1676.4 249
  267.1743 4771.9 710
  279.1742 2624.6 390
  283.1689 4311.1 642
  285.1854 4005.9 596
  295.1705 1604.6 239
  297.1855 3159.5 470
  307.1698 3900 580
  313.1794 2988.1 445
  325.1802 6706.6 999
  343.1903 5069.9 755
  361.1999 3217.1 479
  379.2113 5946.9 885
//