ACCESSION: MSBNK-Antwerp_Univ-METOX_N105331_187B
RECORD_TITLE: Cortisol; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-1674
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.169 min
AC$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$FOCUSED_ION: BASE_PEAK 421.224
MS$FOCUSED_ION: PRECURSOR_M/Z 421.2232
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 209313
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$SPLASH: splash10-001i-0490000000-2fd903c0d3dd87c8d538
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0536 C6H7- 1 79.0553 -21.94
  90.0311 C3H6O3- 1 90.0322 -12.34
  95.0495 C6H7O- 1 95.0502 -7.56
  97.0654 C6H9O- 1 97.0659 -4.59
  107.0493 C7H7O- 1 107.0502 -9.1
  109.0637 C7H9O- 1 109.0659 -20.21
  109.1972 C7H25- 1 109.1962 9.02
  121.0651 C8H9O- 1 121.0659 -6.79
  121.0867 C5H13O3- 1 121.087 -2.78
  123.0444 C7H7O2- 1 123.0452 -6.25
  123.081 C8H11O- 1 123.0815 -4.38
  125.0607 C7H9O2- 1 125.0608 -0.81
  135.0426 C8H7O2- 1 135.0452 -18.84
  135.0818 C9H11O- 1 135.0815 2.02
  135.1457 H23O7- 1 135.1449 5.95
  143.0478 C10H7O- 1 143.0502 -16.81
  147.0793 C10H11O- 1 147.0815 -15.15
  149.0938 C10H13O- 1 149.0972 -22.6
  151.0772 C9H11O2- 1 151.0765 4.77
  151.9867 C10O2- 1 151.9904 -24.1
  156.056 C11H8O- 1 156.0581 -13.4
  159.0442 C10H7O2- 1 159.0452 -6.17
  159.081 C11H11O- 1 159.0815 -3.68
  161.0612 C10H9O2- 1 161.0608 2.2
  161.097 C11H13O- 1 161.0972 -1.32
  163.1122 C11H15O- 1 163.1128 -4.2
  172.0492 C11H8O2- 1 172.053 -22.09
  173.0609 C11H9O2- 1 173.0608 0.77
  173.0932 C12H13O- 1 173.0972 -22.91
  174.0663 C11H10O2- 1 174.0686 -13.44
  175.0751 C11H11O2- 1 175.0765 -7.68
  175.112 C12H15O- 1 175.1128 -5.03
  183.0107 C11H3O3- 1 183.0088 10.75
  189.0922 C12H13O2- 1 189.0921 0.68
  190.1731 C14H22- 1 190.1727 2.01
  199.1144 C14H15O- 2 199.1128 7.71
  202.0092 C7H6O7- 2 202.0119 -13.18
  209.097 C15H13O- 1 209.0972 -1.13
  211.1478 C16H19- 1 211.1492 -6.73
  241.1216 C16H17O2- 1 241.1234 -7.42
  253.1565 C18H21O- 1 253.1598 -13.12
  259.1362 C16H19O3- 1 259.134 8.58
  264.1108 C18H16O2- 1 264.1156 -17.9
  269.1569 C18H21O2- 2 269.1547 8.09
  279.1401 C19H19O2- 2 279.1391 3.66
  280.1371 C15H20O5- 1 280.1316 19.53
  280.209 C17H28O3- 1 280.2044 16.35
  282.1263 C18H18O3- 1 282.1261 0.43
  283.1283 C18H19O3- 1 283.134 -19.94
  285.1808 C19H25O2- 1 285.186 -18.2
  287.1659 C18H23O3- 1 287.1653 2.34
  295.1335 C19H19O3- 1 295.134 -1.72
  297.1499 C19H21O3- 1 297.1496 0.91
  298.1525 C19H22O3- 1 298.1574 -16.59
  298.2033 C13H30O7- 1 298.1997 11.94
  300.0571 C23H8O- 2 300.0581 -3.29
  301.1747 C19H25O3- 1 301.1809 -20.62
  301.9821 C17H2O6- 1 301.9857 -11.72
  309.1536 C20H21O3- 1 309.1496 12.82
  310.1568 C20H22O3- 1 310.1574 -2
  313.1788 C20H25O3- 1 313.1809 -6.87
  314.0592 C20H10O4- 1 314.0585 2.41
  314.1857 C20H26O3- 1 314.1887 -9.62
  315.164 C19H23O4- 1 315.1602 12.08
  331.1541 C19H23O5- 1 331.1551 -2.89
  331.1899 C20H27O4- 1 331.1915 -4.75
  343.1874 C21H27O4- 1 343.1915 -11.97
  344.1965 C21H28O4- 1 344.1993 -8.02
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  79.0536 132.6 9
  90.0311 21.6 1
  95.0495 274.4 19
  97.0654 221.2 15
  107.0493 551 39
  109.0637 149.4 10
  109.1972 28.5 2
  121.0651 172 12
  121.0867 25.9 1
  123.0444 306.4 22
  123.081 597.2 43
  125.0607 5315.6 383
  135.0426 178.2 12
  135.0818 535.8 38
  135.1457 31.1 2
  143.0478 93.8 6
  147.0793 288.1 20
  149.0938 177.1 12
  151.0772 197.2 14
  151.9867 24.9 1
  156.056 110.5 7
  159.0442 313.6 22
  159.081 102.9 7
  161.0612 416.9 30
  161.097 181.2 13
  163.1122 106.2 7
  172.0492 40.3 2
  173.0609 93.4 6
  173.0932 115.1 8
  174.0663 37.8 2
  175.0751 240.7 17
  175.112 104.2 7
  183.0107 76 5
  189.0922 2552.7 184
  190.1731 33.6 2
  199.1144 92.4 6
  202.0092 79.1 5
  209.097 90.9 6
  211.1478 46.1 3
  241.1216 121 8
  253.1565 69.3 5
  259.1362 83 5
  264.1108 85 6
  269.1569 221.1 15
  279.1401 363.4 26
  280.1371 266.3 19
  280.209 30.1 2
  282.1263 13844.9 999
  283.1283 1454 104
  285.1808 65.2 4
  287.1659 120.4 8
  295.1335 231.8 16
  297.1499 7478.2 539
  298.1525 668.7 48
  298.2033 45.3 3
  300.0571 42.1 3
  301.1747 173.2 12
  301.9821 70.1 5
  309.1536 19.2 1
  310.1568 155 11
  313.1788 584.7 42
  314.0592 52.5 3
  314.1857 121.3 8
  315.164 765.9 55
  331.1541 47.4 3
  331.1899 503.4 36
  343.1874 60.9 4
  344.1965 39.2 2
//