ACCESSION: MSBNK-Athens_Univ-AU280906
RECORD_TITLE: Hydrocortisone; LC-ESI-QTOF; MS2; CE: Ramp 22.9-34.3 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 22.9-34.3 eV
AC$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 7.800 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$FOCUSED_ION: BASE_PEAK 363.2171
MS$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: splash10-046r-0975000000-7bb4331a8a6c26e4d401
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
95.0851 C7H11+ 1 95.0855 -4.56
97.0669 C6H9O+ 1 97.0648 21.26
109.066 C7H9O+ 1 109.0648 11.05
117.0693 C9H9+ 1 117.0699 -5.02
119.0849 C9H11+ 1 119.0855 -5.14
121.064 C8H9O+ 1 121.0648 -6.58
122.0675 C7[13]CH9O+ 1 122.0687 -9.81
123.0792 C8H11O+ 1 123.0804 -10.39
125.0587 C7H9O2+ 1 125.0597 -8.44
128.0605 C10H8+ 1 128.0621 -11.91
129.0685 C10H9+ 1 129.0699 -10.9
130.0765 C10H10+ 1 130.0777 -9.38
131.0846 C10H11+ 1 131.0855 -7.44
133.0627 C9H9O+ 1 133.0648 -16.04
133.1007 C10H13+ 1 133.1012 -3.93
134.1027 C9[13]CH13+ 1 134.1051 -17.84
135.0796 C9H11O+ 1 135.0804 -6.4
135.1165 C10H15+ 1 135.1168 -2.17
137.058 C8H9O2+ 1 137.0597 -12.72
137.095 C9H13O+ 1 137.0961 -7.91
139.0722 C8H11O2+ 1 139.0754 -22.99
141.0698 C11H9+ 1 141.0699 -0.64
142.0748 C11H10+ 1 142.0777 -20.13
143.0836 C11H11+ 1 143.0855 -13.64
144.0889 C10[13]CH11+ 1 144.0894 -3.58
145.0642 C10H9O+ 1 145.0648 -3.91
145.1 C11H13+ 1 145.1012 -7.95
147.0787 C10H11O+ 1 147.0804 -11.93
147.1151 C11H15+ 1 147.1168 -11.97
148.0819 C9[13]CH11O+ 1 148.0843 -16.29
148.12 C10[13]CH15+ 1 148.1207 -4.8
149.0942 C10H13O+ 1 149.0961 -12.77
149.1311 C11H17+ 1 149.1325 -9.27
151.0749 C9H11O2+ 1 151.0754 -3.3
155.0836 C12H11+ 1 155.0855 -12.58
157.0653 C11H9O+ 1 157.0648 3.21
157.0994 C12H13+ 1 157.1012 -11.46
158.1031 C11[13]CH13+ 1 158.1051 -12.72
159.0788 C11H11O+ 1 159.0804 -10.13
159.1154 C12H15+ 1 159.1168 -9.04
160.1204 C11[13]CH15+ 1 160.1207 -2.23
161.0942 C11H13O+ 1 161.0961 -11.73
161.1317 C12H17+ 1 161.1325 -4.68
163.1102 C11H15O+ 1 163.1117 -9.44
164.1142 C10[13]CH15O+ 1 164.1156 -8.73
165.0883 C10H13O2+ 1 165.091 -16.22
167.0835 C13H11+ 1 167.0855 -12.01
169.0989 C13H13+ 1 169.1012 -13.17
170.1036 C12[13]CH13+ 1 170.1051 -8.88
171.0799 C12H11O+ 1 171.0804 -2.9
171.1151 C13H15+ 1 171.1168 -9.89
172.1217 C13H16+ 1 172.1247 -17.08
173.0954 C12H13O+ 1 173.0961 -4.08
173.1312 C13H17+ 1 173.1325 -7.26
174.0986 C11[13]CH13O+ 1 174.1 -7.93
175.1101 C12H15O+ 1 175.1117 -9.11
176.1144 C11[13]CH15O+ 1 176.1156 -7.1
177.0907 C11H13O2+ 1 177.091 -1.83
177.1256 C12H17O+ 1 177.1274 -10.38
179.1045 C11H15O2+ 1 179.1067 -11.81
181.0998 C14H13+ 1 181.1012 -7.75
183.1156 C14H15+ 1 183.1168 -6.79
185.0965 C13H13O+ 1 185.0961 2.34
185.1315 C14H17+ 1 185.1325 -5.05
186.1004 C12[13]CH13O+ 1 186.1 2.2
187.11 C13H15O+ 1 187.1117 -9.16
187.1478 C14H19+ 1 187.1481 -1.61
188.113 C12[13]CH15O+ 1 188.1156 -13.87
189.1259 C13H17O+ 1 189.1274 -7.87
191.1038 C12H15O2+ 1 191.1067 -14.99
193.0997 C15H13+ 1 193.1012 -7.78
195.1159 C15H15+ 1 195.1168 -4.87
196.1208 C15H16+ 1 196.1247 -19.39
197.0957 C14H13O+ 1 197.0961 -2.14
197.131 C15H17+ 1 197.1325 -7.24
199.1113 C14H15O+ 1 199.1117 -2.17
199.1468 C15H19+ 1 199.1481 -6.68
201.1264 C14H17O+ 1 201.1274 -5.04
203.1056 C13H15O2+ 1 203.1067 -4.98
203.1429 C14H19O+ 1 203.143 -0.54
205.1213 C13H17O2+ 1 205.1223 -4.9
207.1162 C16H15+ 1 207.1168 -3.26
207.1336 C13H19O2+ 1 207.138 -21.01
209.1311 C16H17+ 1 209.1325 -6.62
210.1349 C15[13]CH17+ 1 210.1364 -6.96
211.1108 C15H15O+ 1 211.1117 -4.3
211.1465 C16H19+ 1 211.1481 -7.8
212.1148 C15H16O+ 1 212.1196 -22.41
213.1257 C15H17O+ 1 213.1274 -8.09
214.1318 C15H18O+ 1 214.1352 -15.87
215.1423 C15H19O+ 1 215.143 -3.55
217.1193 C14H17O2+ 1 217.1223 -13.92
217.1555 C15H21O+ 1 217.1587 -14.66
219.1383 C14H19O2+ 1 219.138 1.67
221.132 C17H17+ 1 221.1325 -2.25
223.1115 C16H15O+ 1 223.1117 -0.86
223.1467 C17H19+ 1 223.1481 -6.59
225.1267 C16H17O+ 1 225.1274 -2.95
225.1627 C17H21+ 1 225.1638 -4.7
226.1296 C15[13]CH17O+ 1 226.1313 -7.71
227.1426 C16H19O+ 1 227.143 -1.73
228.1455 C15[13]CH19O+ 1 228.1469 -6.19
229.1214 C15H17O2+ 1 229.1223 -4.15
229.1566 C16H21O+ 1 229.1587 -8.91
231.1361 C15H19O2+ 1 231.138 -8.11
233.1323 C18H17+ 1 233.1325 -0.69
235.1074 C17H15O+ 1 235.1117 -18.38
235.1425 C18H19+ 1 235.1481 -24.13
237.1264 C17H17O+ 1 237.1274 -4.07
237.1631 C18H21+ 1 237.1638 -2.87
239.1423 C17H19O+ 1 239.143 -3.23
239.1775 C18H23+ 1 239.1794 -8.21
240.1468 C16[13]CH19O+ 1 240.1469 -0.57
241.1212 C16H17O2+ 1 241.1223 -4.67
241.1578 C17H21O+ 1 241.1587 -3.73
242.1606 C16[13]CH21O+ 1 242.1626 -8.1
243.136 C16H19O2+ 1 243.138 -8.05
243.1738 C17H23O+ 1 243.1743 -2.14
244.1752 C16[13]CH23O+ 1 244.1782 -12.59
245.1517 C16H21O2+ 1 245.1536 -7.63
247.1457 C19H19+ 1 247.1481 -9.76
249.131 C18H17O+ 1 249.1274 14.55
249.1636 C19H21+ 2 249.1638 -0.86
250.1722 C18[13]CH21+ 1 250.1677 18.14
251.1436 C18H19O+ 1 251.143 2.19
251.1771 C19H23+ 1 251.1794 -9.35
252.1446 C18H20O+ 1 252.1509 -24.84
253.1567 C18H21O+ 1 253.1587 -7.98
254.1672 C17[13]CH21O+ 1 254.1626 18.25
257.1526 C17H21O2+ 1 257.1536 -3.97
259.1686 C17H23O2+ 1 259.1693 -2.42
261.1585 C20H21+ 1 261.1638 -20.36
263.1457 C19H19O+ 1 263.143 10.02
263.1793 C20H23+ 2 263.1794 -0.37
265.1611 C19H21O+ 1 265.1587 8.93
266.1603 C19H22O+ 1 266.1665 -23.19
267.1361 C18H19O2+ 1 267.138 -6.92
267.1739 C19H23O+ 1 267.1743 -1.64
268.1782 C19H24O+ 1 268.1822 -14.96
269.1536 C18H21O2+ 1 269.1536 0.13
269.1887 C19H25O+ 1 269.19 -4.79
270.1623 C18H22O2+ 1 270.1614 3.16
270.1923 C18[13]CH25O+ 1 270.1939 -5.9
271.1693 C18H23O2+ 1 271.1693 0.17
273.1627 C21H21+ 1 273.1638 -4.07
276.1456 C20H20O+ 1 276.1509 -19.15
279.1726 C20H23O+ 1 279.1743 -6.18
281.1514 C19H21O2+ 1 281.1536 -8
281.1885 C20H25O+ 1 281.19 -5.25
282.1926 C20H26O+ 1 282.1978 -18.43
283.1626 C19H23O2+ 1 283.1693 -23.62
285.1833 C19H25O2+ 1 285.1849 -5.5
286.1877 C19H26O2+ 1 286.1927 -17.64
287.1975 C19H27O2+ 1 287.2006 -10.53
288.2045 C19H28O2+ 1 288.2084 -13.46
291.173 C21H23O+ 1 291.1743 -4.48
292.1774 C20[13]CH23O+ 1 292.1782 -2.78
297.1838 C20H25O2+ 1 297.1849 -3.65
298.1862 C19[13]CH25O2+ 1 298.1888 -8.87
299.1612 C19H23O3+ 1 299.1642 -9.83
299.1978 C20H27O2+ 1 299.2006 -9.33
300.2031 C20H28O2+ 1 300.2084 -17.7
301.1798 C19H25O3+ 1 301.1798 0.07
302.1811 C19H26O3+ 1 302.1876 -21.71
303.1943 C19H27O3+ 1 303.1955 -3.96
304.1968 C18[13]CH27O3+ 1 304.1994 -8.45
309.1846 C21H25O2+ 1 309.1849 -0.92
310.1871 C20[13]CH25O2+ 1 310.1888 -5.36
311.1889 C17H27O5+ 1 311.1853 11.41
315.1947 C20H27O3+ 1 315.1955 -2.46
317.2116 C20H29O3+ 1 317.2111 1.53
327.1951 C21H27O3+ 1 327.1955 -1.25
328.1985 C20[13]CH27O3+ 1 328.1994 -2.78
345.2044 C21H29O4+ 1 345.206 -4.86
346.2077 C20[13]CH29O4+ 1 346.2099 -6.45
361.2015 C21H29O5+ 1 361.201 1.55
363.2159 C21H31O5+ 1 363.2166 -1.93
364.2194 C20[13]CH31O5+ 1 364.2205 -3.05
PK$NUM_PEAK: 178
PK$PEAK: m/z int. rel.int.
95.0851 324 19
97.0669 812 48
109.066 540 32
117.0693 332 19
119.0849 1452 87
121.064 16636 999
122.0675 1956 117
123.0792 2188 131
125.0587 448 26
128.0605 376 22
129.0685 608 36
130.0765 340 20
131.0846 1932 116
133.0627 536 32
133.1007 2156 129
134.1027 324 19
135.0796 2428 145
135.1165 556 33
137.058 448 26
137.095 928 55
139.0722 372 22
141.0698 1240 74
142.0748 344 20
143.0836 2848 171
144.0889 380 22
145.0642 628 37
145.1 3692 221
147.0787 2732 164
147.1151 4096 245
148.0819 468 28
148.12 528 31
149.0942 1416 85
149.1311 668 40
151.0749 300 18
155.0836 1020 61
157.0653 336 20
157.0994 2764 165
158.1031 420 25
159.0788 1972 118
159.1154 3544 212
160.1204 836 50
161.0942 1892 113
161.1317 1056 63
163.1102 3716 223
164.1142 528 31
165.0883 300 18
167.0835 748 44
169.0989 2564 153
170.1036 568 34
171.0799 1128 67
171.1151 1776 106
172.1217 656 39
173.0954 1988 119
173.1312 1416 85
174.0986 480 28
175.1101 2828 169
176.1144 456 27
177.0907 428 25
177.1256 760 45
179.1045 364 21
181.0998 948 56
183.1156 2304 138
185.0965 1196 71
185.1315 1560 93
186.1004 308 18
187.11 3240 194
187.1478 492 29
188.113 592 35
189.1259 1756 105
191.1038 348 20
193.0997 308 18
195.1159 892 53
196.1208 496 29
197.0957 636 38
197.131 1144 68
199.1113 1232 73
199.1468 772 46
201.1264 1548 92
203.1056 564 33
203.1429 712 42
205.1213 960 57
207.1162 688 41
207.1336 372 22
209.1311 2376 142
210.1349 524 31
211.1108 1016 61
211.1465 1056 63
212.1148 364 21
213.1257 1820 109
214.1318 640 38
215.1423 1232 73
217.1193 308 18
217.1555 316 18
219.1383 376 22
221.132 912 54
223.1115 376 22
223.1467 1528 91
225.1267 2716 163
225.1627 1224 73
226.1296 396 23
227.1426 1652 99
228.1455 492 29
229.1214 340 20
229.1566 632 37
231.1361 664 39
233.1323 748 44
235.1074 364 21
235.1425 308 18
237.1264 376 22
237.1631 388 23
239.1423 2252 135
239.1775 464 27
240.1468 468 28
241.1212 504 30
241.1578 4348 261
242.1606 896 53
243.136 828 49
243.1738 1800 108
244.1752 480 28
245.1517 572 34
247.1457 428 25
249.131 364 21
249.1636 1408 84
250.1722 384 23
251.1436 1232 73
251.1771 1388 83
252.1446 448 26
253.1567 1288 77
254.1672 324 19
257.1526 480 28
259.1686 796 47
261.1585 408 24
263.1457 448 26
263.1793 744 44
265.1611 1052 63
266.1603 396 23
267.1361 456 27
267.1739 6628 398
268.1782 2748 165
269.1536 932 55
269.1887 5560 333
270.1623 340 20
270.1923 1432 85
271.1693 704 42
273.1627 412 24
276.1456 304 18
279.1726 1124 67
281.1514 720 43
281.1885 2112 126
282.1926 900 54
283.1626 700 42
285.1833 1384 83
286.1877 860 51
287.1975 768 46
288.2045 348 20
291.173 2560 153
292.1774 616 36
297.1838 3248 195
298.1862 1036 62
299.1612 324 19
299.1978 968 58
300.2031 408 24
301.1798 596 35
302.1811 320 19
303.1943 9064 544
304.1968 2964 177
309.1846 7552 453
310.1871 2036 122
311.1889 500 30
315.1947 912 54
317.2116 356 21
327.1951 9652 579
328.1985 2068 124
345.2044 3136 188
346.2077 792 47
361.2015 416 24
363.2159 14844 891
364.2194 3772 226
//
