ACCESSION: MSBNK-Eawag-EQ319958
RECORD_TITLE: Cortisone; LC-ESI-QFT; MS2; CE: 150; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3199

CH$NAME: Cortisone
CH$NAME: 17,21-Dihydroxypregn-4-ene-3,11,20-trione
CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₂₈O₅
CH$EXACT_MASS: 360.19367
CH$SMILES: O=C(CO)[C@@]3(O)CC[C@H]2[C@@H]4CC\C1=C\C(=O)CC[C@]1(C)[C@H]4C(=O)C[C@@]23C
CH$IUPAC: InChI=1S/C21H28O5/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/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
CH$LINK: CAS 53-06-5
CH$LINK: CHEBI 16962
CH$LINK: KEGG C00762
CH$LINK: LIPIDMAPS LMST02030090
CH$LINK: PUBCHEM CID:222786
CH$LINK: INCHIKEY MFYSYFVPBJMHGN-ZPOLXVRWSA-N
CH$LINK: CHEMSPIDER 193441
CH$LINK: COMPTOX DTXSID5022857

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 405.1915
MS$FOCUSED_ION: PRECURSOR_M/Z 359.1864
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-0a4j-5900000000-fe9092d76099e1e70a4e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0189 C3H3O- 1 55.0189 -0.7
  57.0346 C3H5O- 1 57.0346 -0.32
  59.0139 C2H3O2- 1 59.0139 0.29
  65.0033 C4HO- 1 65.0033 -0.28
  65.0397 C5H5- 1 65.0397 0.25
  67.019 C4H3O- 1 67.0189 0.62
  69.0345 C4H5O- 1 69.0346 -0.56
  71.0139 C3H3O2- 1 71.0139 0.94
  77.0395 C6H5- 1 77.0397 -1.74
  79.0553 C6H7- 1 79.0553 -0.3
  80.0267 C5H4O- 1 80.0268 -0.29
  81.0344 C5H5O- 1 81.0346 -2.2
  89.0396 C7H5- 1 89.0397 -0.38
  91.0553 C7H7- 1 91.0553 -0.26
  93.0345 C6H5O- 1 93.0346 -0.52
  95.0138 C5H3O2- 1 95.0139 -0.14
  95.0502 C6H7O- 1 95.0502 -0.61
  101.0397 C8H5- 1 101.0397 -0.04
  102.0473 C8H6- 1 102.0475 -2.05
  103.0553 C8H7- 1 103.0553 -0.23
  105.0348 C7H5O- 1 105.0346 2.01
  105.071 C8H9- 1 105.071 -0.04
  106.0424 C7H6O- 1 106.0424 0.16
  107.0502 C7H7O- 1 107.0502 -0.27
  108.0217 C6H4O2- 1 108.0217 0.11
  109.0294 C6H5O2- 1 109.0295 -1.31
  109.0659 C7H9O- 1 109.0659 0.01
  115.0552 C9H7- 1 115.0553 -0.99
  117.0348 C8H5O- 1 117.0346 1.38
  117.071 C9H9- 1 117.071 -0.03
  119.0502 C8H7O- 1 119.0502 -0.24
  121.0295 C7H5O2- 1 121.0295 0.14
  121.0659 C8H9O- 1 121.0659 -0.24
  122.0374 C7H6O2- 1 122.0373 0.18
  123.0452 C7H7O2- 1 123.0452 0.38
  129.0347 C9H5O- 1 129.0346 0.63
  129.0711 C10H9- 1 129.071 0.82
  130.0423 C9H6O- 1 130.0424 -0.72
  131.0502 C9H7O- 1 131.0502 -0.22
  133.0661 C9H9O- 1 133.0659 1.36
  134.0374 C8H6O2- 1 134.0373 0.39
  135.0453 C8H7O2- 1 135.0452 0.79
  136.0529 C8H8O2- 1 136.053 -0.72
  137.0604 C8H9O2- 1 137.0608 -3.23
  143.0502 C10H7O- 1 143.0502 -0.41
  144.0579 C10H8O- 1 144.0581 -0.93
  145.0294 C9H5O2- 1 145.0295 -0.92
  145.0658 C10H9O- 1 145.0659 -0.61
  146.0373 C9H6O2- 1 146.0373 0.08
  147.0452 C9H7O2- 1 147.0452 0.05
  148.053 C9H8O2- 1 148.053 0.35
  149.0608 C9H9O2- 1 149.0608 -0.22
  156.0579 C11H8O- 1 156.0581 -1.18
  157.0656 C11H9O- 1 157.0659 -1.71
  158.0374 C10H6O2- 1 158.0373 0.33
  159.0451 C10H7O2- 1 159.0452 -0.08
  159.0822 C11H11O- 1 159.0815 3.91
  169.0659 C12H9O- 1 169.0659 0.13
  173.0604 C11H9O2- 1 173.0608 -2.44
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  55.0189 3420.4 73
  57.0346 46602.7 999
  59.0139 1522 32
  65.0033 643.2 13
  65.0397 8804.8 188
  67.019 2462.8 52
  69.0345 2056.9 44
  71.0139 443.1 9
  77.0395 574.9 12
  79.0553 4906.6 105
  80.0267 1521.8 32
  81.0344 1643 35
  89.0396 2162.4 46
  91.0553 4457.7 95
  93.0345 10223.1 219
  95.0138 429.1 9
  95.0502 5286.1 113
  101.0397 2710.2 58
  102.0473 518.6 11
  103.0553 784 16
  105.0348 545.8 11
  105.071 681.5 14
  106.0424 2930.3 62
  107.0502 19161.7 410
  108.0217 5488.4 117
  109.0294 410.6 8
  109.0659 5918.2 126
  115.0552 3255.3 69
  117.0348 1624.6 34
  117.071 524.5 11
  119.0502 15016.5 321
  121.0295 10864.3 232
  121.0659 3266.1 70
  122.0374 13913 298
  123.0452 6028.9 129
  129.0347 4699.3 100
  129.0711 441.2 9
  130.0423 6080.9 130
  131.0502 2787.4 59
  133.0661 570.6 12
  134.0374 3292.7 70
  135.0453 3677.7 78
  136.0529 1509.1 32
  137.0604 365.4 7
  143.0502 6224.9 133
  144.0579 1381.9 29
  145.0294 2074.4 44
  145.0658 7149 153
  146.0373 2441.4 52
  147.0452 21260.8 455
  148.053 3154.8 67
  149.0608 6228.4 133
  156.0579 524.2 11
  157.0656 637.2 13
  158.0374 690.2 14
  159.0451 2966.6 63
  159.0822 308.4 6
  169.0659 558.9 11
  173.0604 346 7
//