ACCESSION: MSBNK-Athens_Univ-AU282801
RECORD_TITLE: Hydrocortisonacetate; 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 2828
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: 404.2198887
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$INSTRUMENT: Bruker maXis Impact
AC$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 8.785 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$FOCUSED_ION: BASE_PEAK 453.2082
MS$FOCUSED_ION: PRECURSOR_M/Z 405.2272
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: splash10-0a4i-0000900000-ac29b65eb2274fa2678a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
241.159 C17H21O+ 2 241.1587 1.46
291.1783 C14H27O6+ 2 291.1802 -6.73
309.1843 C21H25O2+ 1 309.1849 -1.8
310.1875 C20[13]CH25O2+ 1 310.1888 -4.13
327.1949 C21H27O3+ 1 327.1955 -1.85
328.1972 C20[13]CH27O3+ 1 328.1994 -6.74
345.2094 C21H29O4+ 1 345.206 9.75
369.2096 C23H29O4+ 1 369.206 9.7
387.2176 C23H31O5+ 1 387.2166 2.55
405.2273 C23H33O6+ 1 405.2272 0.42
406.2298 C22[13]CH33O6+ 1 406.2311 -3.02
407.2336 C21[13]C2H33O6+ 1 407.2344 -1.97
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
241.159 584 6
291.1783 472 5
309.1843 1968 23
310.1875 440 5
327.1949 3320 39
328.1972 588 6
345.2094 536 6
369.2096 720 8
387.2176 784 9
405.2273 85024 999
406.2298 24652 289
407.2336 3456 40
//
