ACCESSION: MSBNK-NaToxAq-NA000009
RECORD_TITLE: Cortisone; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2018.08.29
AUTHORS: Tobias Schulze, Hubert Schupke, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2018
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk)
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$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H28O5
CH$EXACT_MASS: 360.1937
CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO
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: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.636 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 361.2014
MS$FOCUSED_ION: PRECURSOR_M/Z 361.201
MS$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$DATA_PROCESSING: WHOLE RMassBank 2.9.1
PK$SPLASH: splash10-01ox-0497000000-fda46a39caa8d4c89c22
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
105.0702 C8H9+ 1 105.0699 2.71
107.0859 C8H11+ 1 107.0855 3.13
119.086 C9H11+ 1 119.0855 4.03
121.0651 C8H9O+ 1 121.0648 2.69
123.0806 C8H11O+ 1 123.0804 0.88
131.0859 C10H11+ 1 131.0855 2.95
133.1017 C10H13+ 1 133.1012 4.11
135.0808 C9H11O+ 1 135.0804 2.94
135.117 C10H15+ 1 135.1168 0.95
137.0965 C9H13O+ 1 137.0961 2.85
139.0753 C8H11O2+ 1 139.0754 -0.57
143.0859 C11H11+ 1 143.0855 2.47
145.1015 C11H13+ 1 145.1012 2.21
147.0808 C10H11O+ 1 147.0804 2.12
147.1174 C11H15+ 1 147.1168 4.03
149.0964 C10H13O+ 1 149.0961 2.08
151.0756 C9H11O2+ 1 151.0754 1.9
153.091 C9H13O2+ 1 153.091 0.16
157.1015 C12H13+ 1 157.1012 1.76
159.0807 C11H11O+ 1 159.0804 1.33
159.1176 C12H15+ 1 159.1168 4.82
161.0964 C11H13O+ 1 161.0961 1.98
163.1121 C11H15O+ 1 163.1117 2.16
169.1017 C13H13+ 1 169.1012 3.36
171.0808 C12H11O+ 1 171.0804 2.23
171.1172 C13H15+ 1 171.1168 2
173.0962 C12H13O+ 1 173.0961 0.9
175.112 C12H15O+ 1 175.1117 1.6
177.0913 C11H13O2+ 1 177.091 1.73
179.107 C11H15O2+ 1 179.1067 1.9
181.1017 C14H13+ 1 181.1012 2.89
183.1168 C14H15+ 1 183.1168 -0.04
185.0962 C13H13O+ 1 185.0961 0.45
187.0753 C12H11O2+ 1 187.0754 -0.54
187.1122 C13H15O+ 1 187.1117 2.68
189.0916 C12H13O2+ 1 189.091 3.06
191.1068 C12H15O2+ 1 191.1067 0.84
195.117 C15H15+ 1 195.1168 0.65
197.1331 C15H17+ 1 197.1325 3.32
199.112 C14H15O+ 1 199.1117 1.54
201.1279 C14H17O+ 1 201.1274 2.56
203.1068 C13H15O2+ 1 203.1067 0.75
207.1173 C16H15+ 1 207.1168 2.12
209.1332 C16H17+ 1 209.1325 3.31
211.1122 C15H15O+ 1 211.1117 2.06
213.1276 C15H17O+ 1 213.1274 1.07
217.1222 C14H17O2+ 1 217.1223 -0.35
221.1326 C17H17+ 1 221.1325 0.5
223.1123 C16H15O+ 1 223.1117 2.66
223.1488 C17H19+ 1 223.1481 3.17
225.128 C16H17O+ 1 225.1274 2.7
225.1639 C17H21+ 1 225.1638 0.5
227.1432 C16H19O+ 1 227.143 0.73
229.123 C15H17O2+ 1 229.1223 3.22
235.1482 C18H19+ 1 235.1481 0.39
237.1282 C17H17O+ 1 237.1274 3.32
237.1643 C18H21+ 1 237.1638 2.19
239.1061 C16H15O2+ 1 239.1067 -2.35
239.1434 C17H19O+ 1 239.143 1.57
239.1802 C18H23+ 1 239.1794 3.38
241.1227 C16H17O2+ 1 241.1223 1.53
241.1591 C17H21O+ 1 241.1587 1.68
243.1386 C16H19O2+ 1 243.138 2.46
243.1745 C17H23O+ 1 243.1743 0.54
247.1483 C19H19+ 1 247.1481 0.81
249.1274 C18H17O+ 1 249.1274 -0.02
249.164 C19H21+ 1 249.1638 0.99
251.1438 C18H19O+ 1 251.143 2.97
251.1795 C19H23+ 1 251.1794 0.32
255.1384 C17H19O2+ 1 255.138 1.6
255.1748 C18H23O+ 1 255.1743 1.74
257.154 C17H21O2+ 1 257.1536 1.54
257.1898 C18H25O+ 1 257.19 -0.75
261.1284 C19H17O+ 1 261.1274 3.85
261.1479 C16H21O3+ 1 261.1485 -2.5
261.164 C20H21+ 1 261.1638 1.01
263.1432 C19H19O+ 1 263.143 0.48
265.1591 C19H21O+ 1 265.1587 1.53
267.1384 C18H19O2+ 1 267.138 1.57
267.1748 C19H23O+ 1 267.1743 1.65
269.1549 C18H21O2+ 1 269.1536 4.97
269.1901 C19H25O+ 1 269.19 0.29
277.1587 C20H21O+ 1 277.1587 0.13
279.1374 C19H19O2+ 1 279.138 -1.89
279.1747 C20H23O+ 1 279.1743 1.14
281.1538 C19H21O2+ 1 281.1536 0.64
283.1695 C19H23O2+ 1 283.1693 0.77
285.1488 C18H21O3+ 1 285.1485 1.03
285.1852 C19H25O2+ 1 285.1849 0.9
289.1589 C21H21O+ 1 289.1587 0.59
295.1695 C20H23O2+ 1 295.1693 0.82
297.1852 C20H25O2+ 1 297.1849 0.95
299.1646 C19H23O3+ 1 299.1642 1.42
300.1735 C19H24O3+ 1 300.172 4.84
301.1802 C19H25O3+ 1 301.1798 1.25
303.158 C18H23O4+ 1 303.1591 -3.62
307.1696 C21H23O2+ 1 307.1693 1.21
313.1801 C20H25O3+ 1 313.1798 0.84
315.1958 C20H27O3+ 1 315.1955 0.96
317.1753 C19H25O4+ 1 317.1747 1.78
325.1802 C21H25O3+ 1 325.1798 1.06
331.1896 C20H27O4+ 1 331.1904 -2.27
343.1907 C21H27O4+ 1 343.1904 0.88
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
105.0702 2535.1 16
107.0859 1455.2 9
119.086 2230.6 14
121.0651 10114.1 64
123.0806 1885.5 12
131.0859 2379.5 15
133.1017 1185.3 7
135.0808 5798.9 37
135.117 1959.8 12
137.0965 1506.5 9
139.0753 1431.1 9
143.0859 1814 11
145.1015 9377.8 60
147.0808 8293.3 53
147.1174 1260.7 8
149.0964 1907 12
151.0756 1893.4 12
153.091 1133.4 7
157.1015 1424.2 9
159.0807 2948.3 18
159.1176 1317 8
161.0964 5787.8 37
163.1121 102341 655
169.1017 1725.5 11
171.0808 3537.2 22
171.1172 6906.6 44
173.0962 7437.2 47
175.112 2359.2 15
177.0913 2070 13
179.107 1220.4 7
181.1017 3012.7 19
183.1168 1363.6 8
185.0962 2533.2 16
187.0753 1593 10
187.1122 3598.3 23
189.0916 3340.3 21
191.1068 3914.3 25
195.117 2577.7 16
197.1331 2693.1 17
199.112 5883.7 37
201.1279 1802.9 11
203.1068 1953.1 12
207.1173 2573.4 16
209.1332 2120.3 13
211.1122 4022 25
213.1276 3642.4 23
217.1222 3385.6 21
221.1326 3550.1 22
223.1123 4706 30
223.1488 4060.5 25
225.128 5411.7 34
225.1639 2055.4 13
227.1432 2018.8 12
229.123 4213.3 26
235.1482 3350.9 21
237.1282 5362.3 34
237.1643 3875.1 24
239.1061 1472.1 9
239.1434 10836.3 69
239.1802 1912.7 12
241.1227 9445.5 60
241.1591 5970.1 38
243.1386 2829.9 18
243.1745 1755.1 11
247.1483 7511.1 48
249.1274 3789.2 24
249.164 3798 24
251.1438 2662.4 17
251.1795 1565.7 10
255.1384 5393.4 34
255.1748 4887.4 31
257.154 8101.3 51
257.1898 1934 12
261.1284 1259.9 8
261.1479 1962.3 12
261.164 4967.6 31
263.1432 5112.1 32
265.1591 37546.9 240
267.1384 8874 56
267.1748 30851.6 197
269.1549 1534.7 9
269.1901 1898.9 12
277.1587 5957.4 38
279.1374 2290.6 14
279.1747 20114.5 128
281.1538 4540.4 29
283.1695 46452.3 297
285.1488 5236.2 33
285.1852 25835.9 165
289.1589 13435.1 86
295.1695 23256.9 148
297.1852 17796 113
299.1646 31168 199
300.1735 1510.8 9
301.1802 38378.7 245
303.158 2635.7 16
307.1696 49684.2 318
313.1801 38692.7 247
315.1958 8984 57
317.1753 2185.8 13
325.1802 68766 440
331.1896 2818.6 18
343.1907 156061.1 999
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