ACCESSION: MSBNK-Antwerp_Univ-METOX_N105306_EF88
RECORD_TITLE: Cortisol; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+
DATE: 2022.04.07
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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 77-1400
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.180 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid
MS$FOCUSED_ION: BASE_PEAK 363.2177
MS$FOCUSED_ION: PRECURSOR_M/Z 363.2166
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 120074
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: splash10-0ab9-1941000000-ee80235370ffd00a9702
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0386 C6H5+ 1 77.0386 0.05
78.0477 C6H6+ 1 78.0464 16.44
79.0552 C6H7+ 1 79.0542 12.07
81.0714 C6H9+ 1 81.0699 18.38
83.0485 C5H7O+ 1 83.0491 -7.65
91.0528 C7H7+ 1 91.0542 -15.47
93.0706 C7H9+ 1 93.0699 7.91
95.0495 C6H7O+ 1 95.0491 3.46
95.0847 C7H11+ 1 95.0855 -8.9
97.0646 C6H9O+ 1 97.0648 -1.74
99.0451 C5H7O2+ 1 99.0441 10.4
105.0687 C8H9+ 1 105.0699 -11.66
107.0495 C7H7O+ 1 107.0491 3.13
107.0846 C8H11+ 1 107.0855 -8.57
109.0637 C7H9O+ 1 109.0648 -10.07
116.0613 C9H8+ 1 116.0621 -6.17
117.068 C9H9+ 1 117.0699 -15.89
119.0866 C9H11+ 1 119.0855 8.92
121.065 C8H9O+ 1 121.0648 1.36
122.0747 C8H10O+ 1 122.0726 17.31
123.0799 C8H11O+ 1 123.0804 -4.54
129.0695 C10H9+ 1 129.0699 -2.58
130.077 C10H10+ 1 130.0777 -5.6
131.0857 C10H11+ 1 131.0855 1.12
133.0637 C9H9O+ 1 133.0648 -8.28
133.1001 C10H13+ 1 133.1012 -7.89
135.0799 C9H11O+ 1 135.0804 -3.84
135.1158 C10H15+ 1 135.1168 -7.89
135.1765 C8H23O+ 1 135.1743 16.2
137.0594 C8H9O2+ 1 137.0597 -2.14
139.0744 C8H11O2+ 1 139.0754 -6.85
141.0682 C11H9+ 1 141.0699 -11.61
143.0848 C11H11+ 1 143.0855 -5.14
145.0645 C10H9O+ 1 145.0648 -2.13
145.1013 C11H13+ 1 145.1012 0.8
147.0806 C10H11O+ 1 147.0804 0.94
147.1165 C11H15+ 1 147.1168 -2.47
153.0897 C9H13O2+ 1 153.091 -8.38
155.0834 C12H11+ 1 155.0855 -13.51
157.1017 C12H13+ 1 157.1012 3.03
159.116 C12H15+ 1 159.1168 -5.33
161.1286 C12H17+ 1 161.1325 -24.25
163.1112 C11H15O+ 1 163.1117 -3.13
165.1266 C11H17O+ 1 165.1274 -4.63
169.1016 C13H13+ 1 169.1012 2.49
171.1158 C13H15+ 1 171.1168 -5.89
172.1274 C13H16+ 2 172.1247 16.14
173.0942 C12H13O+ 1 173.0961 -11.18
173.1355 C6H21O5+ 2 173.1384 -16.72
175.0724 C11H11O2+ 1 175.0754 -16.97
175.1081 C12H15O+ 1 175.1117 -20.56
178.079 C14H10+ 1 178.0777 7.09
179.1081 C11H15O2+ 1 179.1067 8.26
180.093 C14H12+ 1 180.0934 -2.06
181.1 C14H13+ 1 181.1012 -6.5
183.1179 C14H15+ 1 183.1168 5.97
185.0954 C13H13O+ 1 185.0961 -3.97
185.1337 C14H17+ 1 185.1325 6.71
187.1122 C13H15O+ 1 187.1117 2.22
187.1481 C14H19+ 1 187.1481 -0.22
188.1547 C14H20+ 1 188.156 -6.73
189.1246 C13H17O+ 1 189.1274 -14.53
195.118 C15H15+ 2 195.1168 6.2
196.1252 C15H16+ 1 196.1247 2.72
197.0952 C14H13O+ 1 197.0961 -4.43
197.1317 C15H17+ 1 197.1325 -4.09
199.113 C14H15O+ 1 199.1117 6.42
199.1465 C15H19+ 1 199.1481 -7.98
201.1282 C14H17O+ 1 201.1274 3.87
203.1022 C13H15O2+ 1 203.1067 -21.74
203.1415 C14H19O+ 1 203.143 -7.56
205.1234 C13H17O2+ 1 205.1223 5.45
207.1169 C16H15+ 1 207.1168 0.16
209.1333 C16H17+ 2 209.1325 4.13
211.1469 C16H19+ 1 211.1481 -5.84
213.1265 C15H17O+ 1 213.1274 -4.07
215.1404 C15H19O+ 1 215.143 -12.46
217.1579 C15H21O+ 1 217.1587 -3.65
219.0984 C13H15O3+ 1 219.1016 -14.43
221.1321 C17H17+ 1 221.1325 -1.57
223.1473 C17H19+ 1 223.1481 -3.62
225.1267 C16H17O+ 1 225.1274 -3.16
225.1653 C17H21+ 2 225.1638 6.97
231.1376 C15H19O2+ 1 231.138 -1.46
233.0784 C13H13O4+ 1 233.0808 -10.42
234.1374 C18H18+ 1 234.1403 -12.29
235.1122 C17H15O+ 1 235.1117 2.06
235.1455 C18H19+ 1 235.1481 -11.26
237.128 C17H17O+ 1 237.1274 2.56
239.1424 C17H19O+ 1 239.143 -2.79
239.1798 C18H23+ 2 239.1794 1.67
241.1566 C17H21O+ 1 241.1587 -8.64
244.1775 C17H24O+ 1 244.1822 -19.3
247.1093 C18H15O+ 1 247.1117 -10.06
248.1557 C19H20+ 2 248.156 -0.96
249.1637 C19H21+ 2 249.1638 -0.42
251.145 C18H19O+ 1 251.143 7.64
251.1775 C19H23+ 1 251.1794 -7.79
253.1239 C17H17O2+ 1 253.1223 6.43
253.1585 C18H21O+ 1 253.1587 -0.84
255.1697 C18H23O+ 1 255.1743 -18.01
257.152 C17H21O2+ 1 257.1536 -6.29
263.1446 C19H19O+ 1 263.143 6.09
265.1601 C19H21O+ 1 265.1587 5.5
267.1335 C18H19O2+ 1 267.138 -16.63
267.1743 C19H23O+ 1 267.1743 -0.24
268.1862 C19H24O+ 1 268.1822 15.04
269.1494 C18H21O2+ 1 269.1536 -15.55
269.1891 C19H25O+ 1 269.19 -3.45
271.2012 C19H27O+ 1 271.2056 -16.2
279.1753 C20H23O+ 1 279.1743 3.4
281.19 C20H25O+ 1 281.19 -0.13
283.1609 C15H23O5+ 1 283.154 24.52
285.1868 C19H25O2+ 1 285.1849 6.56
287.1585 C18H23O3+ 1 287.1642 -19.74
287.195 C19H27O2+ 1 287.2006 -19.42
291.1767 C21H23O+ 1 291.1743 7.98
294.1574 C20H22O2+ 1 294.1614 -13.58
297.1906 C20H25O2+ 1 297.1849 19.26
299.2007 C20H27O2+ 1 299.2006 0.43
303.1404 C21H19O2+ 1 303.138 7.94
309.1838 C21H25O2+ 1 309.1849 -3.73
310.1865 C21H26O2+ 1 310.1927 -20.1
315.1942 C20H27O3+ 1 315.1955 -3.98
327.1972 C21H27O3+ 1 327.1955 5.15
345.2042 C21H29O4+ 1 345.206 -5.36
363.2144 C21H31O5+ 1 363.2166 -6.15
PK$NUM_PEAK: 127
PK$PEAK: m/z int. rel.int.
77.0386 269.5 82
78.0477 256.5 78
79.0552 457.5 139
81.0714 205.4 62
83.0485 111.7 34
91.0528 166.5 50
93.0706 484.1 147
95.0495 207.1 63
95.0847 188.5 57
97.0646 1093.2 333
99.0451 349.5 106
105.0687 799.3 243
107.0495 205.9 62
107.0846 744.8 226
109.0637 465.3 141
116.0613 59 17
117.068 321.7 98
119.0866 540.9 164
121.065 3278.8 999
122.0747 44.9 13
123.0799 511.1 155
129.0695 195.7 59
130.077 91 27
131.0857 216.1 65
133.0637 225.2 68
133.1001 525.8 160
135.0799 578.1 176
135.1158 77 23
135.1765 33 10
137.0594 160.1 48
139.0744 187.6 57
141.0682 262.7 80
143.0848 420.6 128
145.0645 353.4 107
145.1013 496.2 151
147.0806 192.8 58
147.1165 276.3 84
153.0897 126.5 38
155.0834 95.3 29
157.1017 827 251
159.116 659.5 200
161.1286 237.6 72
163.1112 405.6 123
165.1266 212.7 64
169.1016 199.7 60
171.1158 207.3 63
172.1274 334.5 101
173.0942 443.4 135
173.1355 183 55
175.0724 52.1 15
175.1081 27.6 8
178.079 84.4 25
179.1081 86.7 26
180.093 21.2 6
181.1 134.4 40
183.1179 252.8 77
185.0954 413.7 126
185.1337 421.3 128
187.1122 149 45
187.1481 426.1 129
188.1547 65.4 19
189.1246 98.5 29
195.118 172.7 52
196.1252 130.6 39
197.0952 284.8 86
197.1317 149.4 45
199.113 343.7 104
199.1465 209.1 63
201.1282 126.2 38
203.1022 82.4 25
203.1415 169.8 51
205.1234 26.3 8
207.1169 180.1 54
209.1333 446.3 135
211.1469 423.5 129
213.1265 87.6 26
215.1404 219 66
217.1579 181.2 55
219.0984 45.9 13
221.1321 305.3 93
223.1473 209.6 63
225.1267 395.4 120
225.1653 200.5 61
231.1376 42 12
233.0784 135.9 41
234.1374 206.4 62
235.1122 227.3 69
235.1455 96.1 29
237.128 225.3 68
239.1424 244 74
239.1798 206 62
241.1566 719.2 219
244.1775 56.8 17
247.1093 76.9 23
248.1557 106 32
249.1637 321.4 97
251.145 437.4 133
251.1775 132 40
253.1239 24.3 7
253.1585 127.7 38
255.1697 81 24
257.152 178.4 54
263.1446 72 21
265.1601 158.2 48
267.1335 64.2 19
267.1743 860.6 262
268.1862 253.7 77
269.1494 42.7 12
269.1891 307.1 93
271.2012 87.6 26
279.1753 90.9 27
281.19 169.7 51
283.1609 46.2 14
285.1868 203.4 61
287.1585 46.7 14
287.195 131.3 40
291.1767 468.2 142
294.1574 73 22
297.1906 121.4 36
299.2007 145.6 44
303.1404 110.6 33
309.1838 853.7 260
310.1865 136.7 41
315.1942 103 31
327.1972 530.9 161
345.2042 51.4 15
363.2144 961.4 292
//
