ACCESSION: MSBNK-Antwerp_Univ-METOX_N105332_3B51
RECORD_TITLE: Cortisol; LC-ESI-QTOF; MS2; CE: 10eV; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-1685
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.166 min
AC$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$FOCUSED_ION: BASE_PEAK 331.1923
MS$FOCUSED_ION: PRECURSOR_M/Z 421.2232
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 325542
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$SPLASH: splash10-001i-0009000000-1113caad377142122ec0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  125.0602 C7H9O2- 1 125.0608 -5
  189.0921 C12H13O2- 1 189.0921 0.12
  257.9976 C16H2O4- 1 257.9959 6.65
  282.1262 C18H18O3- 1 282.1261 0.06
  297.1501 C19H21O3- 1 297.1496 1.54
  298.1511 C19H22O3- 1 298.1574 -21.16
  301.1804 C19H25O3- 1 301.1809 -1.68
  313.1757 C20H25O3- 1 313.1809 -16.69
  315.1594 C19H23O4- 1 315.1602 -2.58
  329.1016 C18H17O6- 1 329.1031 -4.53
  329.194 C17H29O6- 1 329.197 -9.02
  331.192 C20H27O4- 1 331.1915 1.51
  332.1945 C20H28O4- 1 332.1993 -14.53
  339.1736 C18H27O6- 1 339.1813 -22.6
  341.0707 C18H13O7- 1 341.0667 11.85
  341.0965 C19H17O6- 1 341.1031 -19.22
  343.1938 C21H27O4- 1 343.1915 6.71
  344.1876 C17H28O7- 1 344.1841 10.31
  361.1997 C21H29O5- 1 361.202 -6.42
  377.2253 C22H33O5- 1 377.2333 -21.31
  421.2277 C23H33O7- 1 421.2232 10.65
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  125.0602 461.2 8
  189.0921 577.7 11
  257.9976 165.8 3
  282.1262 707.8 13
  297.1501 1183.9 22
  298.1511 151.5 2
  301.1804 274.9 5
  313.1757 105.5 2
  315.1594 715.6 13
  329.1016 112.5 2
  329.194 83 1
  331.192 51621.5 999
  332.1945 6059.7 117
  339.1736 60 1
  341.0707 73 1
  341.0965 61.4 1
  343.1938 535 10
  344.1876 64 1
  361.1997 326.1 6
  377.2253 73 1
  421.2277 453.5 8
//