ACCESSION: MSBNK-Antwerp_Univ-METOX_N103133_187B
RECORD_TITLE: 11-Deoxycortisol; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+CH3COO]-
DATE: 2022.04.09
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1031
CH$NAME: 11-Deoxycortisol
CH$NAME: Reichsteins Substance S
CH$NAME: 17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C21H30O4
CH$EXACT_MASS: 346.2144
CH$SMILES: CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)CO)O)C
CH$IUPAC: InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3
CH$LINK: CAS
152-58-9
CH$LINK: CHEBI
125417
CH$LINK: PUBCHEM
CID:227112
CH$LINK: INCHIKEY
WHBHBVVOGNECLV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
197564
AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 72-1674
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.239 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate
MS$FOCUSED_ION: BASE_PEAK 357.1899
MS$FOCUSED_ION: PRECURSOR_M/Z 405.2283
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 70651
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1
PK$SPLASH: splash10-0002-0193000000-432e520842ed7f780e0e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
123.081 C8H11O- 1 123.0815 -4.7
125.059 C7H9O2- 1 125.0608 -14.04
135.0796 C9H11O- 1 135.0815 -14.01
173.1007 C5H17O6- 2 173.1031 -13.8
175.0751 C11H11O2- 1 175.0765 -7.77
175.1141 C12H15O- 1 175.1128 7.17
175.1343 C9H19O3- 1 175.134 2.05
184.085 C13H12O- 1 184.0894 -23.59
195.0826 C14H11O- 2 195.0815 5.3
225.1264 C16H17O- 1 225.1285 -9.27
241.2141 C15H29O2- 1 241.2173 -13.38
268.1475 C18H20O2- 1 268.1469 2.41
269.1541 C18H21O2- 1 269.1547 -2.17
270.2052 C12H30O6- 2 270.2048 1.65
271.1698 C18H23O2- 1 271.1704 -1.9
281.1548 C19H21O2- 1 281.1547 0.4
283.1678 C19H23O2- 1 283.1704 -9.16
285.1836 C19H25O2- 1 285.186 -8.26
286.188 C19H26O2- 1 286.1938 -20.23
295.1267 C19H19O3- 1 295.134 -24.79
297.1488 C19H21O3- 1 297.1496 -2.74
297.183 C20H25O2- 1 297.186 -10.09
297.2602 C22H33- 1 297.2588 4.9
299.1661 C19H23O3- 1 299.1653 2.83
300.167 C19H24O3- 1 300.1731 -20.36
300.2132 C20H28O2- 1 300.2095 12.56
305.0229 C21H5O3- 1 305.0244 -5.12
313.1781 C20H25O3- 1 313.1809 -9.01
313.2438 C18H33O4- 1 313.2384 17.23
315.1962 C20H27O3- 1 315.1966 -1.09
316.2019 C20H28O3- 1 316.2044 -7.98
327.1973 C21H27O3- 1 327.1966 2.35
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
123.081 321.5 53
125.059 126.7 21
135.0796 81.4 13
173.1007 208.3 34
175.0751 281.1 46
175.1141 126.9 21
175.1343 40.8 6
184.085 46.5 7
195.0826 93.8 15
225.1264 82.6 13
241.2141 70 11
268.1475 41.7 6
269.1541 140.3 23
270.2052 28.4 4
271.1698 361.8 60
281.1548 261.7 43
283.1678 188 31
285.1836 198 33
286.188 175.3 29
295.1267 60.2 10
297.1488 273.9 45
297.183 179.3 29
297.2602 14.9 2
299.1661 5987.7 999
300.167 925.3 154
300.2132 73.9 12
305.0229 14 2
313.1781 98.6 16
313.2438 29.2 4
315.1962 1441 240
316.2019 149 24
327.1973 51 8
//
