ACCESSION: MSBNK-UFZ-WANA228825AF82PH
RECORD_TITLE: Hydrocortisonacetate; 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$NAME: Hydrocortisonacetate
CH$NAME: Hydrocortisone acetate
CH$NAME: [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₃H₃₂O₆
CH$EXACT_MASS: 404.219888744
CH$SMILES: [H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
CH$IUPAC: InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1
CH$LINK: CAS 50-03-3
CH$LINK: CHEBI 17609
CH$LINK: KEGG D00165
CH$LINK: LIPIDMAPS LMST02030093
CH$LINK: PUBCHEM CID:5744
CH$LINK: INCHIKEY ALEXXDVDDISNDU-JZYPGELDSA-N
CH$LINK: CHEMSPIDER 5542
CH$LINK: COMPTOX DTXSID20962156

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-420
AC$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 10.716 min

MS$FOCUSED_ION: BASE_PEAK 271.1695
MS$FOCUSED_ION: PRECURSOR_M/Z 405.2272
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5960715
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$SPLASH: splash10-05bf-3900000000-ea744090a0c142f03bd8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.054 C4H7+ 1 55.0542 -3.96
  67.0542 C5H7+ 1 67.0542 -0.42
  79.0545 C6H7+ 1 79.0542 2.83
  81.07 C6H9+ 1 81.0699 2.04
  83.0493 C5H7O+ 1 83.0491 2.02
  91.0545 C7H7+ 1 91.0542 2.78
  93.0701 C7H9+ 1 93.0699 2.87
  95.0491 C6H7O+ 1 95.0491 -0.65
  95.0857 C7H11+ 1 95.0855 1.51
  97.065 C6H9O+ 1 97.0648 2.57
  105.0701 C8H9+ 1 105.0699 2.32
  107.0496 C7H7O+ 1 107.0491 4.56
  107.0859 C8H11+ 1 107.0855 3.91
  109.065 C7H9O+ 1 109.0648 2.37
  115.0544 C9H7+ 1 115.0542 1.79
  117.0702 C9H9+ 1 117.0699 2.74
  119.0858 C9H11+ 1 119.0855 2.62
  121.0651 C8H9O+ 1 121.0648 2.33
  123.0808 C8H11O+ 1 123.0804 2.66
  128.0625 C10H8+ 1 128.0621 3.37
  129.0702 C10H9+ 1 129.0699 2.75
  130.0781 C10H10+ 1 130.0777 3.32
  131.0858 C10H11+ 1 131.0855 2.02
  133.0648 C9H9O+ 1 133.0648 -0.23
  133.1015 C10H13+ 1 133.1012 2.68
  141.0702 C11H9+ 1 141.0699 2.39
  142.0782 C11H10+ 1 142.0777 3.65
  143.0859 C11H11+ 1 143.0855 2.55
  144.0934 C11H12+ 1 144.0934 -0.01
  145.1017 C11H13+ 1 145.1012 3.56
  147.0805 C10H11O+ 1 147.0804 0.67
  148.0886 C10H12O+ 1 148.0883 2.31
  153.0703 C12H9+ 1 153.0699 2.93
  154.0781 C12H10+ 1 154.0777 2.41
  155.0857 C12H11+ 1 155.0855 1.3
  156.0935 C12H12+ 1 156.0934 0.99
  157.1015 C12H13+ 1 157.1012 2.24
  163.1122 C11H15O+ 1 163.1117 2.68
  165.0698 C13H9+ 1 165.0699 -0.36
  167.0862 C13H11+ 1 167.0855 3.85
  168.0938 C13H12+ 1 168.0934 2.56
  169.1016 C13H13+ 1 169.1012 2.64
  171.1166 C13H15+ 1 171.1168 -1.12
  179.0857 C14H11+ 1 179.0855 0.8
  181.1014 C14H13+ 1 181.1012 1.22
  183.1166 C14H15+ 1 183.1168 -1.03
  193.1018 C15H13+ 1 193.1012 3.33
  194.1087 C15H14+ 1 194.109 -1.48
  213.1278 C15H17O+ 1 213.1274 2.04
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  55.054 1286.7 74
  67.0542 2350.3 136
  79.0545 6728.5 390
  81.07 4460 258
  83.0493 3934.2 228
  91.0545 12827.9 744
  93.0701 6485.8 376
  95.0491 1042 60
  95.0857 2343.7 135
  97.065 12862.6 746
  105.0701 13728.2 796
  107.0496 1406.4 81
  107.0859 3508.2 203
  109.065 6285.1 364
  115.0544 2858.9 165
  117.0702 5973 346
  119.0858 10758.6 624
  121.0651 17218.9 999
  123.0808 5885.7 341
  128.0625 5273.6 305
  129.0702 7407.8 429
  130.0781 1798.8 104
  131.0858 6884.2 399
  133.0648 1256.2 72
  133.1015 1681.3 97
  141.0702 4738.1 274
  142.0782 3715.4 215
  143.0859 6492.7 376
  144.0934 1102.1 63
  145.1017 4271.3 247
  147.0805 2223.5 129
  148.0886 2296.6 133
  153.0703 2428.9 140
  154.0781 2350 136
  155.0857 4158.3 241
  156.0935 1649.3 95
  157.1015 4052.1 235
  163.1122 1377.3 79
  165.0698 1339.5 77
  167.0862 2345.4 136
  168.0938 1740.3 100
  169.1016 2045 118
  171.1166 1399.5 81
  179.0857 1649.9 95
  181.1014 2736.3 158
  183.1166 1425.6 82
  193.1018 2074 120
  194.1087 1185.5 68
  213.1278 1128.7 65
//