ACCESSION: MSBNK-Eawag-EQ319959
RECORD_TITLE: Cortisone; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-0aou-6900000000-1b218b97a890ac7e8f45
PK$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
65.0033 C4HO- 1 65.0033 0.03
65.0397 C5H5- 1 65.0397 0.25
67.019 C4H3O- 1 67.0189 0.47
69.0346 C4H5O- 1 69.0346 0.46
79.0552 C6H7- 1 79.0553 -1.57
89.0396 C7H5- 1 89.0397 -0.49
91.0553 C7H7- 1 91.0553 -0.37
93.0346 C6H5O- 1 93.0346 -0.09
95.0501 C6H7O- 1 95.0502 -1.56
101.0396 C8H5- 1 101.0397 -0.43
102.0475 C8H6- 1 102.0475 -0.28
103.0553 C8H7- 1 103.0553 -0.72
106.0426 C7H6O- 1 106.0424 2.04
107.0502 C7H7O- 1 107.0502 -0.55
108.0216 C6H4O2- 1 108.0217 -1
115.0553 C9H7- 1 115.0553 0.05
117.0345 C8H5O- 1 117.0346 -0.33
119.0503 C8H7O- 1 119.0502 0.43
121.0295 C7H5O2- 1 121.0295 0.22
122.0372 C7H6O2- 1 122.0373 -0.8
123.0454 C7H7O2- 1 123.0452 1.84
129.0346 C9H5O- 1 129.0346 -0.22
130.0424 C9H6O- 1 130.0424 -0.18
143.0502 C10H7O- 1 143.0502 -0.06
145.0293 C9H5O2- 1 145.0295 -1.19
145.0659 C10H9O- 1 145.0659 0.29
146.0374 C9H6O2- 1 146.0373 0.22
147.0452 C9H7O2- 1 147.0452 0.46
158.0372 C10H6O2- 1 158.0373 -1
193.0657 C14H9O- 1 193.0659 -1.13
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
55.0189 1963.6 170
57.0346 11517.6 999
65.0033 644.5 55
65.0397 8587.2 744
67.019 1256.7 109
69.0346 319.7 27
79.0552 1238.2 107
89.0396 1137.3 98
91.0553 2527.5 219
93.0346 5110.9 443
95.0501 1506.4 130
101.0396 2327.3 201
102.0475 407.9 35
103.0553 447.3 38
106.0426 321.3 27
107.0502 3831.5 332
108.0216 1553.7 134
115.0553 1998.6 173
117.0345 1819.9 157
119.0503 5515.9 478
121.0295 4560.4 395
122.0372 2632.1 228
123.0454 356.3 30
129.0346 2032.2 176
130.0424 3203.2 277
143.0502 3892.2 337
145.0293 1250.2 108
145.0659 1229.7 106
146.0374 1556.9 135
147.0452 6936 601
158.0372 362.8 31
193.0657 370.2 32
//
