ACCESSION: MSBNK-Antwerp_Univ-METOX_N105306_FB57
RECORD_TITLE: Cortisol; LC-ESI-QTOF; MS2; CE: 40eV; 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 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 77-1143
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.181 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$FOCUSED_ION: BASE_PEAK 363.2175
MS$FOCUSED_ION: PRECURSOR_M/Z 363.2166
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 112236
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: splash10-05gi-2910000000-40a7139f0a588b9ad822
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0386 C6H5+ 1 77.0386 0.01
79.0536 C6H7+ 1 79.0542 -7.63
81.0692 C6H9+ 1 81.0699 -7.82
83.0494 C5H7O+ 1 83.0491 2.59
91.0536 C7H7+ 1 91.0542 -6.93
93.0691 C7H9+ 1 93.0699 -8.47
94.0619 C3H10O3+ 1 94.0624 -5.5
95.0833 C7H11+ 1 95.0855 -23.15
97.0642 C6H9O+ 1 97.0648 -6.18
105.0695 C8H9+ 1 105.0699 -3.43
106.0759 C8H10+ 1 106.0777 -16.74
107.0468 C7H7O+ 1 107.0491 -21.75
107.0841 C8H11+ 1 107.0855 -13.26
109.0662 C7H9O+ 1 109.0648 12.97
111.081 C7H11O+ 1 111.0804 4.71
115.0527 C9H7+ 1 115.0542 -13.62
117.0683 C9H9+ 1 117.0699 -13.39
118.0779 C9H10+ 1 118.0777 1.41
119.0853 C9H11+ 1 119.0855 -2.06
121.0648 C8H9O+ 1 121.0648 0.07
123.0789 C8H11O+ 1 123.0804 -12.27
127.0536 C10H7+ 1 127.0542 -5.19
128.0597 C10H8+ 1 128.0621 -18.44
129.0693 C10H9+ 1 129.0699 -4.76
130.0778 C10H10+ 1 130.0777 1.04
131.0466 C9H7O+ 1 131.0491 -19.06
131.0837 C10H11+ 1 131.0855 -13.65
133.102 C10H13+ 1 133.1012 5.82
135.0428 C8H7O2+ 1 135.0441 -9.47
135.0811 C9H11O+ 1 135.0804 4.97
137.0947 C9H13O+ 1 137.0961 -10.31
141.0683 C11H9+ 1 141.0699 -11
143.0862 C11H11+ 1 143.0855 4.42
145.0998 C11H13+ 1 145.1012 -9.34
146.0727 C10H10O+ 1 146.0726 0.73
146.1074 C11H14+ 1 146.109 -10.99
147.0798 C10H11O+ 1 147.0804 -4.05
147.117 C11H15+ 1 147.1168 0.87
149.0947 C10H13O+ 1 149.0961 -9.38
151.074 C9H11O2+ 1 151.0754 -8.82
153.0713 C12H9+ 1 153.0699 9.14
155.0843 C12H11+ 1 155.0855 -7.68
157.1006 C12H13+ 1 157.1012 -3.58
158.1057 C12H14+ 1 158.109 -20.94
159.0803 C11H11O+ 1 159.0804 -0.72
159.1165 C12H15+ 1 159.1168 -2.1
161.1311 C12H17+ 1 161.1325 -8.36
163.1107 C11H15O+ 1 163.1117 -6.37
164.063 C13H8+ 1 164.0621 5.6
165.0935 C10H13O2+ 1 165.091 15.31
166.079 C13H10+ 1 166.0777 7.52
167.0854 C13H11+ 1 167.0855 -0.51
169.0992 C13H13+ 1 169.1012 -11.77
170.1086 C13H14+ 1 170.109 -2.19
171.1152 C13H15+ 1 171.1168 -9.78
173.0938 C12H13O+ 1 173.0961 -13.04
174.1051 C12H14O+ 1 174.1039 6.79
175.1103 C12H15O+ 1 175.1117 -8.16
180.0918 C14H12+ 1 180.0934 -8.53
181.1005 C14H13+ 1 181.1012 -3.94
182.1086 C14H14+ 1 182.109 -2.14
183.1146 C14H15+ 1 183.1168 -12.25
184.1225 C14H16+ 1 184.1247 -11.63
187.1106 C13H15O+ 1 187.1117 -6.17
189.0655 C15H9+ 1 189.0699 -23.01
189.1266 C13H17O+ 1 189.1274 -3.98
191.0824 C15H11+ 1 191.0855 -16.38
192.0943 C15H12+ 1 192.0934 5.17
195.1187 C15H15+ 2 195.1168 9.66
197.1301 C15H17+ 1 197.1325 -11.88
198.1038 C14H14O+ 1 198.1039 -0.72
199.1523 C8H23O5+ 2 199.154 -8.34
205.1024 C16H13+ 2 205.1012 5.83
207.0766 C15H11O+ 1 207.0804 -18.48
211.1076 C15H15O+ 1 211.1117 -19.49
211.1448 C16H19+ 1 211.1481 -15.54
212.1164 C15H16O+ 1 212.1196 -14.98
213.1276 C15H17O+ 1 213.1274 0.96
213.1596 C16H21+ 1 213.1638 -19.53
222.0884 C12H14O4+ 1 222.0887 -1.15
223.1068 C16H15O+ 1 223.1117 -22.01
225.126 C16H17O+ 1 225.1274 -6.23
227.1426 C16H19O+ 1 227.143 -2.15
231.1373 C15H19O2+ 1 231.138 -2.75
232.1244 C18H16+ 1 232.1247 -0.91
233.1323 C18H17+ 1 233.1325 -0.86
234.1026 C17H14O+ 1 234.1039 -5.71
234.1432 C18H18+ 2 234.1403 12.44
235.109 C17H15O+ 1 235.1117 -11.65
235.1467 C18H19+ 1 235.1481 -6.15
238.1338 C17H18O+ 1 238.1352 -5.85
238.153 C14H22O3+ 1 238.1563 -14.18
239.1015 C16H15O2+ 1 239.1067 -21.43
239.1425 C17H19O+ 1 239.143 -2.09
241.1558 C17H21O+ 1 241.1587 -12.08
242.1046 C19H14+ 1 242.109 -18.34
247.1484 C19H19+ 2 247.1481 1.15
251.1404 C18H19O+ 1 251.143 -10.68
253.1557 C18H21O+ 1 253.1587 -11.67
261.1641 C20H21+ 2 261.1638 1.1
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
77.0386 571.5 170
79.0536 816.8 244
81.0692 446.4 133
83.0494 1156.1 345
91.0536 1514.3 452
93.0691 550.4 164
94.0619 117 35
95.0833 304.5 91
97.0642 1031.6 308
105.0695 2184.2 653
106.0759 112.9 33
107.0468 151.9 45
107.0841 476.3 142
109.0662 626.5 187
111.081 145.3 43
115.0527 180.9 54
117.0683 550.8 164
118.0779 89.2 26
119.0853 1577 471
121.0648 3340 999
123.0789 321 95
127.0536 68.1 20
128.0597 453.4 135
129.0693 218.9 65
130.0778 236.8 70
131.0466 107.6 32
131.0837 663.8 198
133.102 158 47
135.0428 47 14
135.0811 267.8 80
137.0947 48.8 14
141.0683 536.6 160
143.0862 474.5 141
145.0998 631.6 188
146.0727 139.4 41
146.1074 450.1 134
147.0798 287 85
147.117 284.1 84
149.0947 58.9 17
151.074 40.9 12
153.0713 441 131
155.0843 297.3 88
157.1006 455.8 136
158.1057 114.8 34
159.0803 239.4 71
159.1165 211.7 63
161.1311 268 80
163.1107 293.8 87
164.063 176.3 52
165.0935 99 29
166.079 207.5 62
167.0854 343.5 102
169.0992 183.3 54
170.1086 120.1 35
171.1152 187.5 56
173.0938 261.5 78
174.1051 154.9 46
175.1103 104.5 31
180.0918 176 52
181.1005 483.9 144
182.1086 156.6 46
183.1146 219.2 65
184.1225 68.7 20
187.1106 86.1 25
189.0655 67.6 20
189.1266 91.3 27
191.0824 289 86
192.0943 160.7 48
195.1187 76.3 22
197.1301 87.8 26
198.1038 99.6 29
199.1523 170.4 50
205.1024 374.8 112
207.0766 75 22
211.1076 40.4 12
211.1448 173.2 51
212.1164 110.6 33
213.1276 84 25
213.1596 68.4 20
222.0884 115.8 34
223.1068 77 23
225.126 134 40
227.1426 347.3 103
231.1373 78 23
232.1244 115 34
233.1323 24.3 7
234.1026 205.1 61
234.1432 71 21
235.109 196.1 58
235.1467 71.6 21
238.1338 68.2 20
238.153 21.3 6
239.1015 109.1 32
239.1425 76.5 22
241.1558 159.6 47
242.1046 98.1 29
247.1484 40 11
251.1404 191.7 57
253.1557 295.3 88
261.1641 53 15
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