ACCESSION: MSBNK-Antwerp_Univ-METOX_N103341_CB20
RECORD_TITLE: Cortisone; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Cl]-
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 1033
CH$NAME: Cortisone
CH$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$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C21H28O5
CH$EXACT_MASS: 360.1937
CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C
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
D07749
CH$LINK: LIPIDMAPS
LMST02030090
CH$LINK: PUBCHEM
CID:222786
CH$LINK: INCHIKEY
MFYSYFVPBJMHGN-ZPOLXVRWSA-N
CH$LINK: CHEMSPIDER
193441
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1690
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.168 min
AC$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 327.1603
MS$FOCUSED_ION: PRECURSOR_M/Z 395.1631
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Cl]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 308352
MS$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$SPLASH: splash10-004i-1139000000-0449efe0fea1087be957
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
89.0258 C3H5O3- 1 89.0244 15.16
103.1364 C3H19O3- 1 103.134 23.14
104.0229 CH9ClO3- 1 104.0246 -16.38
108.0958 C8H12- 1 108.0944 12.44
122.1158 C2H18O5- 1 122.116 -1.43
131.1234 C5H20ClO- 1 131.1208 19.46
133.0416 C6H10ClO- 1 133.0426 -7.17
137.1755 C4H25O4- 1 137.1758 -2.32
137.9857 C7H3ClO- 1 137.9878 -15.15
140.0235 C4H9ClO3- 2 140.0246 -7.36
147.0793 C4H16ClO3- 2 147.0793 -0.07
147.9917 C5H5ClO3- 1 147.9933 -10.88
149.0201 C2H10ClO5- 2 149.0222 -14.57
153.167 C11H21- 2 153.1649 13.84
159.9769 C8O4- 1 159.9802 -20.82
163.144 C6H24ClO2- 1 163.147 -18.88
165.1244 C5H22ClO3- 2 165.1263 -11.38
167.9975 C8H5ClO2- 2 167.9984 -5.12
169.1366 C8H22ClO- 1 169.1365 0.7
179.9588 C8HClO3- 1 179.962 -17.72
184.0378 C8H8O5- 1 184.0377 0.66
184.2057 C9H28O3- 1 184.2044 6.95
188.0292 C14H4O- 2 188.0268 13
192.1307 C10H21ClO- 1 192.1286 10.76
199.0921 C11H16ClO- 1 199.0895 12.88
203.0164 C14H3O2- 2 203.0139 12.33
203.0843 C10H16ClO2- 2 203.0844 -0.6
205.1175 C7H22ClO4- 1 205.1212 -17.97
206.0244 C10H6O5- 1 206.0221 11.45
207.0078 C13H3O3- 2 207.0088 -4.85
211.1726 C13H23O2- 2 211.1704 10.57
213.045 C14H10Cl- 1 213.0477 -12.55
213.1884 C13H25O2- 1 213.186 11.46
227.0069 C10H8ClO4- 1 227.0117 -21.02
231.1869 C14H28Cl- 1 231.1885 -6.78
237.0152 C15H6ClO- 2 237.0113 16.53
238.0242 C14H6O4- 2 238.0272 -12.54
243.1677 C11H28ClO3- 1 243.1732 -22.96
246.1271 C15H18O3- 2 246.1261 3.7
246.2032 C17H26O- 1 246.1989 17.39
247.1294 C9H24ClO5- 3 247.1318 -9.53
253.0763 C17H14Cl- 1 253.079 -10.48
253.9955 C18H3Cl- 3 253.9929 10.22
255.1322 C11H24ClO4- 1 255.1369 -18.16
258.0574 C14H10O5- 1 258.0534 15.55
259.1399 C16H19O3- 1 259.134 22.77
259.9469 C12HClO5- 1 259.9518 -19.01
261.0598 C17H9O3- 2 261.0557 15.76
263.1145 C16H20ClO- 1 263.1208 -23.83
267.1002 C11H20ClO5- 3 267.1005 -0.88
269.0331 C16H10ClO2- 1 269.0375 -16.3
269.1899 C19H25O- 1 269.1911 -4.33
270.1623 C18H22O2- 2 270.1625 -0.97
273.0315 C15H10ClO3- 2 273.0324 -3.3
280.1429 C13H25ClO4- 2 280.1447 -6.52
292.9651 C16H2ClO4- 1 292.9647 1.4
293.1687 C18H26ClO- 2 293.1678 3.34
293.9931 C19H2O4- 2 293.9959 -9.45
294.054 C17H10O5- 1 294.0534 2.26
297.1722 C16H25O5- 1 297.1707 4.73
298.1128 C19H19ClO- 1 298.113 -0.56
298.1614 C19H22O3- 2 298.1574 13.25
301.1806 C19H25O3- 1 301.1809 -1.15
303.0059 C15H8ClO5- 2 303.0066 -2.06
304.0527 C16H13ClO4- 1 304.0508 6.21
308.0636 C19H13ClO2- 2 308.061 8.65
311.138 C17H24ClO3- 1 311.1419 -12.7
313.0644 C18H14ClO3- 1 313.0637 2.24
319.9819 C18H5ClO4- 2 319.9882 -19.56
322.1816 C18H26O5- 1 322.1786 9.46
328.0584 C18H13ClO4- 1 328.0508 23.12
329.1737 C20H25O4- 2 329.1758 -6.47
330.1755 C21H27ClO- 2 330.1756 -0.32
332.1052 C21H16O4- 1 332.1054 -0.56
340.1134 C17H21ClO5- 1 340.1083 15.05
346.0861 C21H14O5- 1 346.0847 4.2
347.0102 C20H8ClO4- 1 347.0117 -4.17
354.9358 C20ClO5- 1 354.944 -23.05
357.9721 C20H3ClO5- 1 357.9674 13.1
362.0319 C21H11ClO4- 1 362.0351 -8.97
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
89.0258 215.6 211
103.1364 12 11
104.0229 16 15
108.0958 16 15
122.1158 16.4 16
131.1234 15.8 15
133.0416 14 13
137.1755 16 15
137.9857 15 14
140.0235 18 17
147.0793 15.8 15
147.9917 14 13
149.0201 13 12
153.167 13 12
159.9769 12 11
163.144 15 14
165.1244 20.6 20
167.9975 14 13
169.1366 13 12
179.9588 13.2 12
184.0378 14 13
184.2057 15 14
188.0292 14.1 13
192.1307 14 13
199.0921 14 13
203.0164 13.2 12
203.0843 13 12
205.1175 14.6 14
206.0244 12.4 12
207.0078 14 13
211.1726 14.9 14
213.045 14 13
213.1884 12.1 11
227.0069 16 15
231.1869 12.1 11
237.0152 14 13
238.0242 16 15
243.1677 16 15
246.1271 14 13
246.2032 16 15
247.1294 14 13
253.0763 14 13
253.9955 13.2 12
255.1322 15.8 15
258.0574 14.3 14
259.1399 14 13
259.9469 15.4 15
261.0598 17.1 16
263.1145 16.2 15
267.1002 15.8 15
269.0331 14 13
269.1899 99.7 97
270.1623 12.1 11
273.0315 12 11
280.1429 14.9 14
292.9651 13 12
293.1687 15.1 14
293.9931 16 15
294.054 18.2 17
297.1722 17 16
298.1128 12.1 11
298.1614 18 17
301.1806 165 161
303.0059 29.5 28
304.0527 15 14
308.0636 13 12
311.138 13 12
313.0644 12.4 12
319.9819 13.2 12
322.1816 12 11
328.0584 14.3 14
329.1737 1018.7 999
330.1755 186.4 182
332.1052 19.7 19
340.1134 13 12
346.0861 16 15
347.0102 13.2 12
354.9358 13 12
357.9721 13 12
362.0319 19.3 18
//
