ACCESSION: MSBNK-Antwerp_Univ-METOX_N105331_D0B8
RECORD_TITLE: Cortisol; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-1687
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.148 min
AC$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$FOCUSED_ION: BASE_PEAK 980.0164
MS$FOCUSED_ION: PRECURSOR_M/Z 421.2232
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 210568
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$SPLASH: splash10-001i-0029000000-be9301080dffa099de28
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  107.0492 C7H7O- 1 107.0502 -9.39
  111.0441 C6H7O2- 1 111.0452 -9.26
  123.0815 C8H11O- 1 123.0815 -0.67
  125.0604 C7H9O2- 1 125.0608 -3.29
  135.0463 C8H7O2- 1 135.0452 8.82
  189.0916 C12H13O2- 1 189.0921 -2.7
  198.168 C5H26O7- 1 198.1684 -2.11
  252.1154 C17H16O2- 2 252.1156 -0.77
  267.9657 C13O7- 1 267.965 2.85
  279.1428 C12H23O7- 2 279.1449 -7.55
  279.1729 C20H23O- 1 279.1754 -9.09
  282.1239 C18H18O3- 1 282.1261 -8.11
  283.1287 C18H19O3- 1 283.134 -18.5
  283.2175 C13H31O6- 1 283.2126 17.25
  287.1667 C18H23O3- 1 287.1653 5.12
  297.1489 C19H21O3- 1 297.1496 -2.34
  298.1536 C19H22O3- 1 298.1574 -12.76
  298.2093 C17H30O4- 1 298.215 -18.94
  300.1701 C19H24O3- 1 300.1731 -10.12
  301.1797 C19H25O3- 1 301.1809 -4.12
  313.1797 C20H25O3- 1 313.1809 -4
  315.1606 C19H23O4- 1 315.1602 1.39
  316.1618 C19H24O4- 1 316.168 -19.78
  329.0871 C21H13O4- 1 329.0819 15.67
  329.1606 C16H25O7- 2 329.1606 0.01
  329.232 C18H33O5- 1 329.2333 -4.06
  330.0318 C23H6O3- 1 330.0322 -1.31
  331.1912 C20H27O4- 1 331.1915 -0.84
  332.195 C20H28O4- 1 332.1993 -12.89
  333.2277 C17H33O6- 1 333.2283 -1.61
  339.2013 C22H27O3- 1 339.1966 14.02
  340.9686 C19HO7- 1 340.9728 -12.23
  343.1934 C21H27O4- 1 343.1915 5.63
  344.1892 C17H28O7- 1 344.1841 14.93
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  107.0492 94.3 4
  111.0441 100.8 4
  123.0815 203.5 8
  125.0604 788.4 33
  135.0463 25.2 1
  189.0916 1365.8 58
  198.168 48.8 2
  252.1154 105 4
  267.9657 24.9 1
  279.1428 174.2 7
  279.1729 31 1
  282.1239 1505.4 64
  283.1287 172.3 7
  283.2175 31.4 1
  287.1667 149.2 6
  297.1489 4927.2 211
  298.1536 578.3 24
  298.2093 69.9 2
  300.1701 37.2 1
  301.1797 470.7 20
  313.1797 252.1 10
  315.1606 2146.7 91
  316.1618 514.7 22
  329.0871 52.3 2
  329.1606 47 2
  329.232 63.9 2
  330.0318 43.4 1
  331.1912 23316.5 999
  332.195 3317.7 142
  333.2277 33.1 1
  339.2013 75.1 3
  340.9686 30.5 1
  343.1934 583.3 24
  344.1892 98.1 4
//