ACCESSION: MSBNK-Athens_Univ-AU280902
RECORD_TITLE: Hydrocortisone; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 7.796 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$FOCUSED_ION: BASE_PEAK 363.2164
MS$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: splash10-03di-0359000000-a89498d6cb730e0fee19
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0856 C9H11+ 1 119.0855 0.25
121.0639 C8H9O+ 1 121.0648 -7.28
122.0674 C7[13]CH9O+ 1 122.0687 -10.74
123.0793 C8H11O+ 1 123.0804 -9.29
131.0847 C10H11+ 1 131.0855 -5.99
133.1 C10H13+ 1 133.1012 -8.49
135.0802 C9H11O+ 1 135.0804 -2.13
135.116 C10H15+ 1 135.1168 -6.48
137.0584 C8H9O2+ 1 137.0597 -9.69
137.0945 C9H13O+ 1 137.0961 -11.93
141.0705 C11H9+ 1 141.0699 4.35
143.0844 C11H11+ 1 143.0855 -8.08
145.0993 C11H13+ 1 145.1012 -13.17
147.079 C10H11O+ 1 147.0804 -9.83
147.1157 C11H15+ 1 147.1168 -7.84
149.0961 C10H13O+ 1 149.0961 0.22
149.1301 C11H17+ 1 149.1325 -15.75
151.0734 C9H11O2+ 1 151.0754 -12.69
155.0851 C12H11+ 1 155.0855 -2.78
157.1003 C12H13+ 1 157.1012 -5.64
159.0788 C11H11O+ 1 159.0804 -10.28
159.116 C12H15+ 1 159.1168 -5.21
161.0952 C11H13O+ 1 161.0961 -5.84
161.1303 C12H17+ 1 161.1325 -13.67
163.1107 C11H15O+ 1 163.1117 -6.39
169.0996 C13H13+ 1 169.1012 -9.47
171.0779 C12H11O+ 1 171.0804 -15.03
171.1159 C13H15+ 1 171.1168 -5.67
173.0949 C12H13O+ 1 173.0961 -6.91
173.132 C13H17+ 1 173.1325 -2.75
175.1107 C12H15O+ 1 175.1117 -5.9
177.1267 C12H17O+ 1 177.1274 -4.15
179.1048 C11H15O2+ 1 179.1067 -10.26
181.1006 C14H13+ 1 181.1012 -3.2
183.1163 C14H15+ 1 183.1168 -3.14
185.0943 C13H13O+ 1 185.0961 -9.63
185.1324 C14H17+ 1 185.1325 -0.64
187.1108 C13H15O+ 1 187.1117 -4.91
187.1458 C14H19+ 1 187.1481 -12.22
188.1126 C12[13]CH15O+ 1 188.1156 -15.94
189.125 C13H17O+ 1 189.1274 -12.88
193.1006 C15H13+ 1 193.1012 -3.24
195.1128 C15H15+ 1 195.1168 -20.72
197.0988 C14H13O+ 1 197.0961 13.72
197.1306 C15H17+ 1 197.1325 -9.68
199.1104 C14H15O+ 1 199.1117 -6.72
199.1476 C15H19+ 1 199.1481 -2.74
201.1268 C14H17O+ 1 201.1274 -3.16
203.1064 C13H15O2+ 1 203.1067 -1.09
203.1388 C14H19O+ 1 203.143 -20.76
205.122 C13H17O2+ 1 205.1223 -1.7
207.1187 C16H15+ 2 207.1168 9.18
207.1361 C13H19O2+ 1 207.138 -8.96
209.1321 C16H17+ 1 209.1325 -1.7
211.1106 C15H15O+ 1 211.1117 -5.33
211.1478 C16H19+ 1 211.1481 -1.41
213.126 C15H17O+ 1 213.1274 -6.76
215.1076 C14H15O2+ 1 215.1067 4.46
215.141 C15H19O+ 1 215.143 -9.69
217.1214 C14H17O2+ 1 217.1223 -4.38
217.1575 C15H21O+ 1 217.1587 -5.5
219.1355 C14H19O2+ 1 219.138 -11.14
221.1349 C17H17+ 2 221.1325 10.92
223.1084 C16H15O+ 1 223.1117 -15.01
223.1472 C17H19+ 1 223.1481 -4.06
224.1146 C16H16O+ 1 224.1196 -22.34
225.1283 C16H17O+ 1 225.1274 3.92
225.164 C17H21+ 1 225.1638 0.78
226.1326 C15[13]CH17O+ 1 226.1313 5.68
227.1072 C15H15O2+ 1 227.1067 2.44
227.1405 C16H19O+ 1 227.143 -11.04
229.155 C16H21O+ 1 229.1587 -16.13
231.1367 C15H19O2+ 1 231.138 -5.54
233.129 C18H17+ 1 233.1325 -14.95
235.149 C18H19+ 2 235.1481 3.88
239.143 C17H19O+ 1 239.143 -0.32
240.1451 C16[13]CH19O+ 1 240.1469 -7.7
241.1574 C17H21O+ 1 241.1587 -5.31
242.1623 C16[13]CH21O+ 1 242.1626 -1.21
243.1384 C16H19O2+ 1 243.138 1.98
243.173 C17H23O+ 1 243.1743 -5.32
244.1752 C16[13]CH23O+ 1 244.1782 -12.61
245.1507 C16H21O2+ 1 245.1536 -11.76
247.1475 C19H19+ 1 247.1481 -2.45
249.162 C19H21+ 1 249.1638 -7.16
250.1636 C18[13]CH21+ 1 250.1677 -16.27
251.1417 C18H19O+ 1 251.143 -5.36
251.179 C19H23+ 1 251.1794 -1.64
252.1469 C18H20O+ 1 252.1509 -15.57
253.1573 C18H21O+ 1 253.1587 -5.53
255.1698 C18H23O+ 1 255.1743 -17.86
257.1562 C17H21O2+ 1 257.1536 9.99
263.1435 C19H19O+ 1 263.143 1.74
263.1799 C20H23+ 2 263.1794 1.93
265.1567 C19H21O+ 1 265.1587 -7.4
266.1606 C19H22O+ 1 266.1665 -22.17
267.174 C19H23O+ 1 267.1743 -1.42
268.1767 C19H24O+ 1 268.1822 -20.32
269.1523 C18H21O2+ 1 269.1536 -4.82
269.1887 C19H25O+ 1 269.19 -4.81
270.1955 C18[13]CH25O+ 1 270.1939 6.05
271.1687 C18H23O2+ 1 271.1693 -1.95
273.1609 C21H21+ 1 273.1638 -10.48
279.1762 C20H23O+ 1 279.1743 6.56
280.175 C19[13]CH23O+ 1 280.1782 -11.68
281.1527 C19H21O2+ 1 281.1536 -3.33
281.1902 C20H25O+ 1 281.19 0.73
282.1957 C19[13]CH25O+ 1 282.1939 6.25
283.1688 C19H23O2+ 1 283.1693 -1.45
285.1858 C19H25O2+ 1 285.1849 3.07
286.189 C19H26O2+ 1 286.1927 -12.91
287.2008 C19H27O2+ 1 287.2006 0.87
291.1731 C21H23O+ 1 291.1743 -4.41
292.1759 C20[13]CH23O+ 1 292.1782 -8.16
297.1842 C20H25O2+ 1 297.1849 -2.38
298.1895 C19[13]CH25O2+ 1 298.1888 2.45
299.1638 C19H23O3+ 1 299.1642 -1.3
299.1991 C20H27O2+ 1 299.2006 -4.98
300.2019 C19[13]CH27O2+ 1 300.2045 -8.49
301.1804 C19H25O3+ 1 301.1798 2
303.1951 C19H27O3+ 1 303.1955 -1.16
304.1977 C18[13]CH27O3+ 1 304.1994 -5.6
309.184 C21H25O2+ 1 309.1849 -2.87
310.1873 C20[13]CH25O2+ 1 310.1888 -4.86
311.185 C19[13]C2H25O2+ 1 311.1922 -23.05
315.1948 C20H27O3+ 1 315.1955 -2.1
316.1962 C19[13]CH27O3+ 1 316.1994 -10.01
317.212 C20H29O3+ 1 317.2111 2.68
327.1947 C21H27O3+ 1 327.1955 -2.47
328.1982 C20[13]CH27O3+ 1 328.1994 -3.72
329.1994 C19[13]C2H27O3+ 1 329.2027 -10.11
345.2054 C21H29O4+ 1 345.206 -1.8
346.2114 C20[13]CH29O4+ 1 346.2099 4.22
347.2145 C21H31O4+ 1 347.2217 -20.72
361.199 C21H29O5+ 1 361.201 -5.5
362.204 C20[13]CH29O5+ 1 362.2049 -2.46
363.2158 C21H31O5+ 1 363.2166 -2.16
364.2197 C20[13]CH31O5+ 1 364.2205 -2.32
365.2219 C19[13]C2H31O5+ 1 365.2239 -5.36
PK$NUM_PEAK: 139
PK$PEAK: m/z int. rel.int.
119.0856 376 6
121.0639 10076 182
122.0674 1376 24
123.0793 1724 31
131.0847 512 9
133.1 632 11
135.0802 1772 32
135.116 364 6
137.0584 312 5
137.0945 424 7
141.0705 304 5
143.0844 652 11
145.0993 1420 25
147.079 1060 19
147.1157 1700 30
149.0961 1340 24
149.1301 548 9
151.0734 664 12
155.0851 612 11
157.1003 1364 24
159.0788 572 10
159.116 1640 29
161.0952 1712 30
161.1303 524 9
163.1107 2244 40
169.0996 936 16
171.0779 708 12
171.1159 1184 21
173.0949 1036 18
173.132 580 10
175.1107 1596 28
177.1267 640 11
179.1048 464 8
181.1006 428 7
183.1163 968 17
185.0943 876 15
185.1324 644 11
187.1108 2860 51
187.1458 348 6
188.1126 456 8
189.125 916 16
193.1006 432 7
195.1128 836 15
197.0988 444 8
197.1306 512 9
199.1104 884 16
199.1476 348 6
201.1268 1296 23
203.1064 424 7
203.1388 560 10
205.122 956 17
207.1187 608 11
207.1361 704 12
209.1321 1084 19
211.1106 428 7
211.1478 840 15
213.126 1344 24
215.1076 316 5
215.141 728 13
217.1214 340 6
217.1575 328 5
219.1355 500 9
221.1349 644 11
223.1084 556 10
223.1472 1588 28
224.1146 368 6
225.1283 1728 31
225.164 544 9
226.1326 356 6
227.1072 320 5
227.1405 1048 18
229.155 892 16
231.1367 1460 26
233.129 580 10
235.149 368 6
239.143 2096 37
240.1451 444 8
241.1574 3212 58
242.1623 592 10
243.1384 660 11
243.173 1952 35
244.1752 424 7
245.1507 396 7
247.1475 460 8
249.162 1940 35
250.1636 344 6
251.1417 1552 28
251.179 812 14
252.1469 540 9
253.1573 736 13
255.1698 308 5
257.1562 312 5
263.1435 512 9
263.1799 676 12
265.1567 1172 21
266.1606 364 6
267.174 7168 129
268.1767 2864 51
269.1523 724 13
269.1887 7240 131
270.1955 1120 20
271.1687 552 9
273.1609 596 10
279.1762 1524 27
280.175 472 8
281.1527 1244 22
281.1902 2712 49
282.1957 764 13
283.1688 576 10
285.1858 1192 21
286.189 464 8
287.2008 1288 23
291.1731 3892 70
292.1759 960 17
297.1842 5696 103
298.1895 1124 20
299.1638 688 12
299.1991 1780 32
300.2019 356 6
301.1804 460 8
303.1951 4824 87
304.1977 968 17
309.184 11404 206
310.1873 2840 51
311.185 312 5
315.1948 1548 28
316.1962 320 5
317.212 436 7
327.1947 18444 333
328.1982 4128 74
329.1994 540 9
345.2054 7772 140
346.2114 2156 39
347.2145 340 6
361.199 1284 23
362.204 504 9
363.2158 55192 999
364.2197 13864 250
365.2219 2088 37
//
