ACCESSION: MSBNK-Athens_Univ-AU280905
RECORD_TITLE: Hydrocortisone; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2809
CH$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CH$NAME: Cortisol
CH$NAME: Hydrocortisone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H30O5
CH$EXACT_MASS: 362.20932
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$LINK: CAS
50-23-7 80562-38-5
CH$LINK: CHEBI
17650
CH$LINK: CHEMSPIDER
5551
CH$LINK: COMPTOX
DTXSID7020714
CH$LINK: HMDB
HMDB00063
CH$LINK: INCHIKEY
JYGXADMDTFJGBT-VWUMJDOOSA-N
CH$LINK: KEGG
C00735
CH$LINK: LIPIDMAPS
LMST02030001
CH$LINK: NIKKAJI
J1.908I
CH$LINK: PUBCHEM
CID:5754
AC$INSTRUMENT: Bruker maXis Impact
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.831 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 303.1953
MS$FOCUSED_ION: PRECURSOR_M/Z 363.2166
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-074m-0920000000-9fd20e8f58edd125079f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0527 C9H7+ 1 115.0542 -12.95
117.0687 C9H9+ 1 117.0699 -9.82
119.085 C9H11+ 1 119.0855 -4.66
121.064 C8H9O+ 1 121.0648 -6.66
121.1003 C9H13+ 1 121.1012 -7.34
123.0797 C8H11O+ 1 123.0804 -5.64
128.0611 C10H8+ 1 128.0621 -7.58
129.0683 C10H9+ 1 129.0699 -11.91
130.0759 C10H10+ 1 130.0777 -13.79
131.0842 C10H11+ 1 131.0855 -10.41
132.0892 C9[13]CH11+ 1 132.0894 -2.02
133.0637 C9H9O+ 1 133.0648 -8.1
133.1 C10H13+ 1 133.1012 -8.68
135.0795 C9H11O+ 1 135.0804 -7.3
135.1159 C10H15+ 1 135.1168 -7.11
137.0952 C9H13O+ 1 137.0961 -6.41
141.068 C11H9+ 1 141.0699 -12.99
142.0761 C11H10+ 1 142.0777 -11.45
143.0841 C11H11+ 1 143.0855 -9.8
144.0887 C10[13]CH11+ 1 144.0894 -4.91
145.0638 C10H9O+ 1 145.0648 -6.62
145.1 C11H13+ 1 145.1012 -7.79
146.1054 C10[13]CH13+ 1 146.1051 2.45
147.0788 C10H11O+ 1 147.0804 -11.25
147.1152 C11H15+ 1 147.1168 -11.15
148.0854 C10H12O+ 1 148.0883 -19.26
148.1189 C10[13]CH15+ 1 148.1207 -12.16
149.0943 C10H13O+ 1 149.0961 -11.89
151.1111 C10H15O+ 1 151.1117 -4
153.0691 C12H9+ 1 153.0699 -5.23
154.077 C12H10+ 1 154.0777 -4.67
155.0843 C12H11+ 1 155.0855 -7.96
156.09 C12H12+ 1 156.0934 -21.45
157.0638 C11H9O+ 1 157.0648 -6.23
157.0997 C12H13+ 1 157.1012 -9.28
158.0695 C11H10O+ 1 158.0726 -19.72
158.1046 C11[13]CH13+ 1 158.1051 -3.01
159.079 C11H11O+ 1 159.0804 -9.37
159.1154 C12H15+ 1 159.1168 -8.74
160.1207 C11[13]CH15+ 1 160.1207 0.04
161.0946 C11H13O+ 1 161.0961 -9.12
161.1306 C12H17+ 1 161.1325 -11.38
162.1003 C10[13]CH13O+ 1 162.1 2.09
163.1103 C11H15O+ 1 163.1117 -8.69
164.1131 C10[13]CH15O+ 1 164.1156 -15.38
165.0678 C13H9+ 1 165.0699 -12.68
166.0768 C13H10+ 1 166.0777 -5.65
167.0844 C13H11+ 1 167.0855 -6.57
167.106 C10H15O2+ 1 167.1067 -4.07
168.0926 C13H12+ 1 168.0934 -4.76
169.1007 C13H13+ 1 169.1012 -2.91
170.1051 C12[13]CH13+ 1 170.1051 0.23
171.0792 C12H11O+ 1 171.0804 -7.34
171.1157 C13H15+ 1 171.1168 -6.78
172.0861 C12H12O+ 1 172.0883 -12.68
172.1201 C12[13]CH15+ 1 172.1207 -3.49
173.095 C12H13O+ 1 173.0961 -6.1
173.1338 C13H17+ 1 173.1325 7.56
174.1022 C12H14O+ 1 174.1039 -10.07
175.1096 C12H15O+ 1 175.1117 -12.26
176.116 C11[13]CH15O+ 1 176.1156 2.2
177.1259 C12H17O+ 1 177.1274 -8.37
178.0774 C14H10+ 1 178.0777 -1.42
179.0837 C14H11+ 1 179.0855 -10.37
180.0924 C14H12+ 1 180.0934 -5.48
181.1009 C14H13+ 1 181.1012 -1.77
182.1058 C13[13]CH13+ 1 182.1051 4.17
183.0846 C13H11O+ 1 183.0804 22.92
183.115 C14H15+ 1 183.1168 -9.98
184.1212 C13[13]CH15+ 1 184.1207 2.67
185.0959 C13H13O+ 1 185.0961 -1.11
185.1311 C14H17+ 1 185.1325 -7.2
186.1352 C13[13]CH17+ 1 186.1364 -6.45
187.1108 C13H15O+ 1 187.1117 -4.78
187.1462 C14H19+ 1 187.1481 -10.27
188.1181 C13H16O+ 1 188.1196 -7.81
189.0882 C12H13O2+ 1 189.091 -14.74
189.1259 C13H17O+ 1 189.1274 -7.81
190.1295 C12[13]CH17O+ 1 190.1313 -9.22
191.0848 C15H11+ 1 191.0855 -4.05
192.0918 C15H12+ 1 192.0934 -7.95
193.0996 C15H13+ 1 193.1012 -7.91
194.1068 C15H14+ 1 194.109 -11.12
195.1168 C15H15+ 1 195.1168 -0.39
196.1219 C15H16+ 1 196.1247 -14.19
197.0935 C14H13O+ 1 197.0961 -13.18
197.1309 C15H17+ 1 197.1325 -8.22
198.1024 C14H14O+ 1 198.1039 -7.57
198.1349 C14[13]CH17+ 1 198.1364 -7.55
199.1099 C14H15O+ 1 199.1117 -9.26
199.1462 C15H19+ 1 199.1481 -9.69
200.1156 C14H16O+ 1 200.1196 -19.74
200.1499 C14[13]CH19+ 1 200.152 -10.56
201.1263 C14H17O+ 1 201.1274 -5.29
201.1615 C15H21+ 1 201.1638 -11.56
202.133 C14H18O+ 1 202.1352 -11.04
203.1423 C14H19O+ 1 203.143 -3.51
205.1009 C16H13+ 1 205.1012 -1.2
207.1161 C16H15+ 1 207.1168 -3.29
208.1259 C16H16+ 2 208.1247 5.84
209.1322 C16H17+ 1 209.1325 -1.33
210.1386 C16H18+ 1 210.1403 -7.87
211.1106 C15H15O+ 1 211.1117 -5.64
211.1488 C16H19+ 2 211.1481 3.07
212.1194 C15H16O+ 1 212.1196 -0.81
213.127 C15H17O+ 1 213.1274 -1.86
213.1625 C16H21+ 1 213.1638 -6.13
214.1325 C15H18O+ 1 214.1352 -12.76
215.1432 C15H19O+ 1 215.143 0.57
217.1583 C15H21O+ 1 217.1587 -1.87
219.1154 C17H15+ 1 219.1168 -6.38
220.1234 C17H16+ 1 220.1247 -5.7
221.131 C17H17+ 1 221.1325 -6.64
223.1464 C17H19+ 1 223.1481 -7.67
224.1507 C17H20+ 1 224.156 -23.49
225.1264 C16H17O+ 1 225.1274 -4.46
225.1627 C17H21+ 1 225.1638 -4.79
226.1327 C16H18O+ 1 226.1352 -11.27
226.1677 C17H22+ 1 226.1716 -17.31
227.1414 C16H19O+ 1 227.143 -7.36
228.1497 C16H20O+ 1 228.1509 -5.05
229.1207 C15H17O2+ 1 229.1223 -6.8
229.1573 C16H21O+ 1 229.1587 -5.91
234.1384 C18H18+ 1 234.1403 -8.08
237.1256 C17H17O+ 1 237.1274 -7.43
238.1338 C17H18O+ 1 238.1352 -5.75
239.144 C17H19O+ 1 239.143 4.12
239.1792 C18H23+ 1 239.1794 -1.13
241.1583 C17H21O+ 1 241.1587 -1.73
242.1637 C17H22O+ 1 242.1665 -11.52
243.173 C17H23O+ 1 243.1743 -5.69
244.145 C16H20O2+ 1 244.1458 -3.32
245.1517 C16H21O2+ 1 245.1536 -7.89
249.1659 C19H21+ 2 249.1638 8.56
253.158 C18H21O+ 1 253.1587 -2.6
257.1867 C18H25O+ 1 257.19 -12.81
259.1689 C17H23O2+ 1 259.1693 -1.18
260.1724 C16[13]CH23O2+ 1 260.1732 -2.85
267.1746 C19H23O+ 1 267.1743 0.8
268.1791 C19H24O+ 1 268.1822 -11.52
285.1852 C19H25O2+ 1 285.1849 1.07
303.197 C19H27O3+ 1 303.1955 5.01
PK$NUM_PEAK: 142
PK$PEAK: m/z int. rel.int.
115.0527 944 68
117.0687 1708 124
119.085 3396 247
121.064 13680 999
121.1003 1236 90
123.0797 2392 174
128.0611 2676 195
129.0683 3252 237
130.0759 1184 86
131.0842 6004 438
132.0892 684 49
133.0637 1104 80
133.1 4032 294
135.0795 2492 181
135.1159 704 51
137.0952 932 68
141.068 2588 188
142.0761 2064 150
143.0841 5380 392
144.0887 928 67
145.0638 1380 100
145.1 6436 469
146.1054 1056 77
147.0788 4684 342
147.1152 3196 233
148.0854 1156 84
148.1189 608 44
149.0943 2040 148
151.1111 504 36
153.0691 1012 73
154.077 772 56
155.0843 3036 221
156.09 1240 90
157.0638 524 38
157.0997 4408 321
158.0695 632 46
158.1046 704 51
159.079 2924 213
159.1154 3720 271
160.1207 500 36
161.0946 4112 300
161.1306 924 67
162.1003 624 45
163.1103 4852 354
164.1131 748 54
165.0678 852 62
166.0768 532 38
167.0844 1164 85
167.106 308 22
168.0926 1032 75
169.1007 3268 238
170.1051 788 57
171.0792 1680 122
171.1157 3632 265
172.0861 432 31
172.1201 736 53
173.095 3056 223
173.1338 1376 100
174.1022 1800 131
175.1096 1900 138
176.116 300 21
177.1259 1088 79
178.0774 380 27
179.0837 1000 73
180.0924 876 63
181.1009 2392 174
182.1058 616 44
183.0846 336 24
183.115 3536 258
184.1212 764 55
185.0959 1444 105
185.1311 2912 212
186.1352 496 36
187.1108 1640 119
187.1462 556 40
188.1181 600 43
189.0882 324 23
189.1259 3340 243
190.1295 488 35
191.0848 408 29
192.0918 692 50
193.0996 1344 98
194.1068 728 53
195.1168 1328 96
196.1219 840 61
197.0935 672 49
197.1309 2956 215
198.1024 492 35
198.1349 544 39
199.1099 1184 86
199.1462 2260 165
200.1156 476 34
200.1499 316 23
201.1263 1756 128
201.1615 364 26
202.133 668 48
203.1423 936 68
205.1009 584 42
207.1161 1152 84
208.1259 692 50
209.1322 1436 104
210.1386 624 45
211.1106 724 52
211.1488 1096 80
212.1194 628 45
213.127 1844 134
213.1625 844 61
214.1325 520 37
215.1432 564 41
217.1583 380 27
219.1154 404 29
220.1234 408 29
221.131 696 50
223.1464 1484 108
224.1507 528 38
225.1264 768 56
225.1627 948 69
226.1327 752 54
226.1677 588 42
227.1414 2324 169
228.1497 796 58
229.1207 800 58
229.1573 380 27
234.1384 308 22
237.1256 312 22
238.1338 360 26
239.144 664 48
239.1792 676 49
241.1583 4296 313
242.1637 2000 146
243.173 1296 94
244.145 2244 163
245.1517 1372 100
249.1659 448 32
253.158 1212 88
257.1867 528 38
259.1689 7832 571
260.1724 1640 119
267.1746 1188 86
268.1791 440 32
285.1852 1192 87
303.197 1348 98
//
