ACCESSION: MSBNK-Antwerp_Univ-METOX_N105306_F638
RECORD_TITLE: Cortisol; LC-ESI-QTOF; MS2; CE: 10eV; 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 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 77-474
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$FOCUSED_ION: BASE_PEAK 363.2179
MS$FOCUSED_ION: PRECURSOR_M/Z 363.2166
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 120744
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: splash10-03di-1669000000-55fa95acb6a3c3747010
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0374 C6H5+ 1 77.0386 -14.68
79.0547 C6H7+ 1 79.0542 6.49
83.0474 C5H7O+ 1 83.0491 -20.95
95.0845 C7H11+ 1 95.0855 -10.96
97.0648 C6H9O+ 1 97.0648 0.3
99.0438 C5H7O2+ 1 99.0441 -2.39
105.0676 C8H9+ 1 105.0699 -21.46
107.0474 C7H7O+ 1 107.0491 -16.24
109.0638 C7H9O+ 1 109.0648 -9.24
119.0847 C9H11+ 1 119.0855 -7.24
121.0646 C8H9O+ 1 121.0648 -1.49
123.0785 C8H11O+ 1 123.0804 -15.53
131.0861 C10H11+ 1 131.0855 4.17
133.1026 C10H13+ 1 133.1012 10.99
135.0806 C9H11O+ 1 135.0804 0.93
135.1159 C10H15+ 1 135.1168 -7.14
137.0954 C9H13O+ 1 137.0961 -4.77
143.087 C11H11+ 1 143.0855 10.2
145.0664 C10H9O+ 1 145.0648 10.89
145.1017 C11H13+ 1 145.1012 3.62
147.0812 C10H11O+ 1 147.0804 5.13
147.1143 C11H15+ 1 147.1168 -17.34
151.0767 C9H11O2+ 1 151.0754 8.96
155.0863 C12H11+ 1 155.0855 5
157.0999 C12H13+ 1 157.1012 -8.19
159.0767 C11H11O+ 1 159.0804 -23.5
159.1157 C12H15+ 1 159.1168 -6.97
161.0982 C11H13O+ 1 161.0961 12.96
161.1309 C12H17+ 1 161.1325 -9.63
163.1124 C11H15O+ 1 163.1117 4.04
169.1007 C13H13+ 1 169.1012 -3.03
171.1157 C13H15+ 1 171.1168 -6.43
173.0955 C12H13O+ 1 173.0961 -3.3
173.1335 C13H17+ 1 173.1325 5.76
175.1127 C12H15O+ 1 175.1117 5.73
177.1303 C12H17O+ 1 177.1274 16.54
179.0822 C14H11+ 1 179.0855 -18.77
183.1167 C14H15+ 1 183.1168 -0.9
185.1374 C7H21O5+ 1 185.1384 -4.96
187.1106 C13H15O+ 1 187.1117 -5.97
187.1476 C14H19+ 1 187.1481 -2.99
193.1002 C15H13+ 1 193.1012 -5.23
195.1166 C15H15+ 1 195.1168 -1.35
197.0928 C14H13O+ 1 197.0961 -16.95
197.1299 C15H17+ 1 197.1325 -12.97
199.1072 C14H15O+ 1 199.1117 -22.62
200.1513 C15H20+ 1 200.156 -23.48
201.1278 C14H17O+ 1 201.1274 2.22
201.1623 C15H21+ 1 201.1638 -7.44
202.1303 C14H18O+ 1 202.1352 -24.25
207.1376 C13H19O2+ 1 207.138 -1.64
209.1296 C16H17+ 1 209.1325 -13.61
211.1514 C9H23O5+ 2 211.154 -12.47
213.1241 C15H17O+ 1 213.1274 -15.3
213.1649 C16H21+ 2 213.1638 5.29
215.1413 C15H19O+ 1 215.143 -8.14
221.0976 C16H13O+ 1 221.0961 6.79
221.128 C17H17+ 1 221.1325 -20.42
223.1073 C16H15O+ 1 223.1117 -19.87
224.1162 C16H16O+ 1 224.1196 -15.04
225.1236 C16H17O+ 1 225.1274 -16.96
225.1641 C17H21+ 2 225.1638 1.44
227.1404 C16H19O+ 1 227.143 -11.58
229.1549 C16H21O+ 1 229.1587 -16.76
231.1018 C14H15O3+ 1 231.1016 0.86
231.1378 C15H19O2+ 1 231.138 -0.8
236.1216 C17H16O+ 1 236.1196 8.68
237.1244 C17H17O+ 1 237.1274 -12.8
237.1633 C18H21+ 1 237.1638 -2.22
238.1376 C17H18O+ 1 238.1352 10.17
239.1448 C17H19O+ 1 239.143 7.51
239.1764 C18H23+ 1 239.1794 -12.46
241.1605 C17H21O+ 1 241.1587 7.41
243.1366 C16H19O2+ 1 243.138 -5.45
247.145 C19H19+ 1 247.1481 -12.57
250.1704 C19H22+ 1 250.1716 -4.82
251.1383 C18H19O+ 1 251.143 -19.01
251.1774 C19H23+ 1 251.1794 -8.24
252.1462 C18H20O+ 1 252.1509 -18.51
253.1577 C18H21O+ 1 253.1587 -3.84
253.1916 C19H25+ 1 253.1951 -13.84
255.1761 C18H23O+ 1 255.1743 6.89
263.1434 C19H19O+ 1 263.143 1.43
264.1478 C19H20O+ 1 264.1509 -11.55
267.1746 C19H23O+ 1 267.1743 1.14
268.1789 C19H24O+ 1 268.1822 -12.25
269.1905 C19H25O+ 1 269.19 2.03
270.1937 C19H26O+ 1 270.1978 -15.4
271.1704 C18H23O2+ 1 271.1693 4.14
273.1618 C21H21+ 1 273.1638 -7.23
278.1604 C20H22O+ 1 278.1665 -22.13
279.1731 C20H23O+ 1 279.1743 -4.36
281.1909 C20H25O+ 1 281.19 3.21
285.1428 C18H21O3+ 1 285.1485 -19.96
285.1888 C19H25O2+ 1 285.1849 13.58
286.1902 C19H26O2+ 1 286.1927 -8.96
287.1994 C19H27O2+ 1 287.2006 -3.92
291.1739 C21H23O+ 1 291.1743 -1.45
297.1837 C20H25O2+ 1 297.1849 -3.94
298.1829 C16H26O5+ 1 298.1775 18.1
299.1612 C19H23O3+ 1 299.1642 -9.95
299.1959 C20H27O2+ 1 299.2006 -15.66
309.185 C21H25O2+ 1 309.1849 0.29
310.1835 C17H26O5+ 1 310.1775 19.4
315.1949 C20H27O3+ 1 315.1955 -1.71
327.1937 C21H27O3+ 1 327.1955 -5.38
345.2049 C21H29O4+ 1 345.206 -3.34
346.2061 C21H30O4+ 1 346.2139 -22.29
363.2167 C21H31O5+ 1 363.2166 0.2
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
77.0374 99.6 11
79.0547 168.6 18
83.0474 239 26
95.0845 162.8 18
97.0648 925.2 103
99.0438 229.8 25
105.0676 143 16
107.0474 149 16
109.0638 132.9 14
119.0847 82.9 9
121.0646 2789.6 312
123.0785 585.9 65
131.0861 100.1 11
133.1026 206.3 23
135.0806 82.8 9
135.1159 48.3 5
137.0954 96.1 10
143.087 515.8 57
145.0664 147.4 16
145.1017 147.2 16
147.0812 103.4 11
147.1143 375.3 41
151.0767 68.4 7
155.0863 68.8 7
157.0999 116.2 13
159.0767 52.2 5
159.1157 190 21
161.0982 232.1 25
161.1309 161.7 18
163.1124 147 16
169.1007 90.3 10
171.1157 56.9 6
173.0955 297.1 33
173.1335 347.7 38
175.1127 252.1 28
177.1303 127.4 14
179.0822 101.2 11
183.1167 317.2 35
185.1374 254.6 28
187.1106 534.2 59
187.1476 72 8
193.1002 41 4
195.1166 169.7 18
197.0928 91.4 10
197.1299 59.2 6
199.1072 95.2 10
200.1513 85.2 9
201.1278 78.5 8
201.1623 36.5 4
202.1303 93.3 10
207.1376 92.2 10
209.1296 335.6 37
211.1514 115.8 12
213.1241 311.7 34
213.1649 109.3 12
215.1413 165.9 18
221.0976 150.2 16
221.128 109.2 12
223.1073 101 11
224.1162 227.1 25
225.1236 62 6
225.1641 149.5 16
227.1404 98 10
229.1549 41 4
231.1018 89.4 10
231.1378 79 8
236.1216 72.2 8
237.1244 123.3 13
237.1633 127.9 14
238.1376 99.2 11
239.1448 204 22
239.1764 190.9 21
241.1605 124.6 13
243.1366 122.4 13
247.145 179 20
250.1704 84.9 9
251.1383 178.8 20
251.1774 98.5 11
252.1462 96 10
253.1577 241.2 26
253.1916 157.9 17
255.1761 259.9 29
263.1434 118 13
264.1478 108.8 12
267.1746 966.1 108
268.1789 196.3 21
269.1905 517.7 57
270.1937 65 7
271.1704 206.3 23
273.1618 203 22
278.1604 177.4 19
279.1731 139.2 15
281.1909 216.6 24
285.1428 83 9
285.1888 329.9 36
286.1902 165.6 18
287.1994 304.4 34
291.1739 354 39
297.1837 493.3 55
298.1829 50 5
299.1612 114.6 12
299.1959 172.1 19
309.185 1471.7 164
310.1835 252.3 28
315.1949 194.2 21
327.1937 1231.3 137
345.2049 1151.1 128
346.2061 34.9 3
363.2167 8927.3 999
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