ACCESSION: MSBNK-Antwerp_Univ-METOX_N105328_B8BB
RECORD_TITLE: Cortisol; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]-
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 1053

CH$NAME: Cortisol
CH$NAME: Hydrocortisone
CH$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₁H₃₀O₅
CH$EXACT_MASS: 362.2093
CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O
CH$IUPAC: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
CH$LINK: CAS 50-23-7
CH$LINK: CHEBI 17650
CH$LINK: KEGG C00735
CH$LINK: LIPIDMAPS LMST02030001
CH$LINK: PUBCHEM CID:5754
CH$LINK: INCHIKEY JYGXADMDTFJGBT-VWUMJDOOSA-N
CH$LINK: CHEMSPIDER 5551

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 90-1585
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.219 min
AC$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$FOCUSED_ION: BASE_PEAK 421.2243
MS$FOCUSED_ION: PRECURSOR_M/Z 361.202
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8143
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$SPLASH: splash10-001i-0292000000-32ae327793f14c99e39a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  141.0575 C7H9O3- 1 141.0557 12.33
  158.1168 C5H18O5- 1 158.116 5
  189.0899 C12H13O2- 1 189.0921 -11.6
  208.1824 C14H24O- 1 208.1833 -4.23
  247.1314 C15H19O3- 1 247.134 -10.55
  282.1279 C18H18O3- 1 282.1261 6.18
  297.1472 C19H21O3- 1 297.1496 -8.26
  297.1825 C20H25O2- 1 297.186 -11.86
  315.0678 C20H11O4- 1 315.0663 4.85
  315.1577 C19H23O4- 1 315.1602 -7.89
  332.1944 C20H28O4- 1 332.1993 -14.83
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  141.0575 32.5 116
  158.1168 26.1 93
  189.0899 100.2 359
  208.1824 79.1 283
  247.1314 65.6 235
  282.1279 278.5 999
  297.1472 122.2 438
  297.1825 16 57
  315.0678 28.9 103
  315.1577 30 107
  332.1944 127.9 458
//