ACCESSION: MSBNK-Athens_Univ-AU282804
RECORD_TITLE: Hydrocortisonacetate; LC-ESI-QTOF; MS2; CE: 40 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 2828
CH$NAME: Hydrocortisonacetate
CH$NAME: Hydrocortisone acetate
CH$NAME: [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C23H32O6
CH$EXACT_MASS: 404.2198887
CH$SMILES: [H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
CH$IUPAC: InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1
CH$LINK: CAS
50-03-3
CH$LINK: CHEBI
17609
CH$LINK: KEGG
D00165
CH$LINK: LIPIDMAPS
LMST02030093
CH$LINK: PUBCHEM
CID:5744
CH$LINK: INCHIKEY
ALEXXDVDDISNDU-JZYPGELDSA-N
CH$LINK: CHEMSPIDER
5542
CH$LINK: COMPTOX
DTXSID20962156
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 8.774 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$FOCUSED_ION: BASE_PEAK 453.2077
MS$FOCUSED_ION: PRECURSOR_M/Z 405.2272
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: splash10-0596-0950000000-73fd7df7f928d5adc706
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0531 C9H7+ 1 115.0542 -9.74
119.0848 C9H11+ 1 119.0855 -5.71
121.0641 C8H9O+ 1 121.0648 -5.75
123.0792 C8H11O+ 1 123.0804 -10.01
125.0595 C7H9O2+ 1 125.0597 -1.42
128.0612 C10H8+ 1 128.0621 -6.61
129.0695 C10H9+ 1 129.0699 -2.94
131.0849 C10H11+ 1 131.0855 -4.72
133.0649 C9H9O+ 1 133.0648 0.94
133.101 C10H13+ 1 133.1012 -1.5
135.0791 C9H11O+ 1 135.0804 -10.05
137.0943 C9H13O+ 1 137.0961 -13.4
141.0687 C11H9+ 1 141.0699 -8.55
142.0754 C11H10+ 1 142.0777 -16.17
143.0851 C11H11+ 1 143.0855 -3.32
145.0646 C10H9O+ 1 145.0648 -1.14
145.1 C11H13+ 1 145.1012 -8.2
146.1032 C10[13]CH13+ 1 146.1051 -12.94
147.079 C10H11O+ 1 147.0804 -9.86
147.1149 C11H15+ 1 147.1168 -12.79
149.0937 C10H13O+ 1 149.0961 -16.17
151.0746 C9H11O2+ 1 151.0754 -4.82
154.0752 C12H10+ 1 154.0777 -16.38
155.0835 C12H11+ 1 155.0855 -13.31
156.0906 C12H12+ 1 156.0934 -17.84
157.0999 C12H13+ 1 157.1012 -7.96
158.1031 C11[13]CH13+ 1 158.1051 -12.27
159.0788 C11H11O+ 1 159.0804 -10.31
159.115 C12H15+ 1 159.1168 -11.61
160.119 C11[13]CH15+ 1 160.1207 -10.99
161.0944 C11H13O+ 1 161.0961 -10.76
161.1323 C12H17+ 1 161.1325 -0.86
163.0746 C10H11O2+ 1 163.0754 -4.89
163.1094 C11H15O+ 1 163.1117 -14.08
164.1129 C10[13]CH15O+ 1 164.1156 -16.84
167.0827 C13H11+ 1 167.0855 -17.14
168.0899 C13H12+ 1 168.0934 -20.55
169.0999 C13H13+ 1 169.1012 -7.62
170.1034 C12[13]CH13+ 1 170.1051 -9.99
171.0805 C12H11O+ 1 171.0804 0.24
171.1156 C13H15+ 1 171.1168 -7.28
172.1204 C12[13]CH15+ 1 172.1207 -2.14
173.0943 C12H13O+ 1 173.0961 -10.29
173.1321 C13H17+ 1 173.1325 -2.23
174.1001 C12H14O+ 1 174.1039 -21.88
175.1093 C12H15O+ 1 175.1117 -14.12
177.1264 C12H17O+ 1 177.1274 -5.68
179.0825 C14H11+ 1 179.0855 -16.83
180.0895 C14H12+ 1 180.0934 -21.34
181.0991 C14H13+ 1 181.1012 -11.24
182.1045 C14H14+ 1 182.109 -24.85
183.1164 C14H15+ 1 183.1168 -2.36
185.0954 C13H13O+ 1 185.0961 -3.67
185.1309 C14H17+ 1 185.1325 -8.49
186.1005 C13H14O+ 1 186.1039 -18.41
187.1104 C13H15O+ 1 187.1117 -7.19
189.1258 C13H17O+ 1 189.1274 -8.26
192.0909 C15H12+ 1 192.0934 -12.67
193.0999 C15H13+ 1 193.1012 -6.55
194.1083 C15H14+ 1 194.109 -3.47
195.115 C15H15+ 1 195.1168 -9.45
196.1218 C15H16+ 1 196.1247 -14.55
197.0955 C14H13O+ 1 197.0961 -3.05
197.1324 C15H17+ 1 197.1325 -0.6
199.1116 C14H15O+ 1 199.1117 -0.5
199.146 C15H19+ 1 199.1481 -10.79
200.1522 C15H20+ 1 200.156 -18.97
201.1263 C14H17O+ 1 201.1274 -5.19
203.1033 C13H15O2+ 1 203.1067 -16.6
205.1214 C13H17O2+ 1 205.1223 -4.39
207.114 C16H15+ 1 207.1168 -13.57
208.1259 C16H16+ 2 208.1247 6.23
209.1304 C16H17+ 1 209.1325 -9.81
211.1115 C15H15O+ 1 211.1117 -1.3
211.146 C16H19+ 1 211.1481 -9.92
212.1177 C15H16O+ 1 212.1196 -8.75
213.1267 C15H17O+ 1 213.1274 -3.22
213.163 C16H21+ 1 213.1638 -3.51
214.1283 C14[13]CH17O+ 1 214.1313 -13.91
215.1435 C15H19O+ 1 215.143 1.99
221.1333 C17H17+ 2 221.1325 3.74
223.1094 C16H15O+ 1 223.1117 -10.35
223.1481 C17H19+ 1 223.1481 -0.2
224.1509 C16[13]CH19+ 1 224.152 -4.99
225.1263 C16H17O+ 1 225.1274 -4.68
225.1604 C17H21+ 1 225.1638 -15.08
226.1336 C16H18O+ 1 226.1352 -7.21
227.142 C16H19O+ 1 227.143 -4.6
231.1387 C15H19O2+ 1 231.138 3.12
233.1285 C18H17+ 1 233.1325 -17.27
235.1481 C18H19+ 1 235.1481 -0.17
237.1252 C17H17O+ 1 237.1274 -9.1
239.1422 C17H19O+ 1 239.143 -3.68
240.1462 C16[13]CH19O+ 1 240.1469 -3.12
241.1569 C17H21O+ 1 241.1587 -7.59
242.1615 C16[13]CH21O+ 1 242.1626 -4.38
243.1368 C16H19O2+ 1 243.138 -4.83
243.172 C17H23O+ 1 243.1743 -9.8
247.1481 C19H19+ 2 247.1481 -0.21
249.1636 C19H21+ 2 249.1638 -0.85
250.1696 C19H22+ 1 250.1716 -8.11
251.1417 C18H19O+ 1 251.143 -5.29
251.1773 C19H23+ 1 251.1794 -8.36
253.1553 C18H21O+ 1 253.1587 -13.56
263.1419 C19H19O+ 1 263.143 -4.31
265.1582 C19H21O+ 2 265.1587 -1.96
267.1733 C19H23O+ 1 267.1743 -3.89
268.1788 C19H24O+ 1 268.1822 -12.47
269.1538 C18H21O2+ 1 269.1536 0.59
269.1899 C19H25O+ 2 269.19 -0.45
279.175 C20H23O+ 2 279.1743 2.22
281.1551 C19H21O2+ 1 281.1536 5.43
281.1897 C20H25O+ 2 281.19 -0.94
286.1906 C19H26O2+ 1 286.1927 -7.28
291.1724 C21H23O+ 1 291.1743 -6.6
292.1769 C21H24O+ 1 292.1822 -18.04
309.1833 C21H25O2+ 1 309.1849 -5.21
310.1868 C20[13]CH25O2+ 1 310.1888 -6.39
312.1718 C20H24O3+ 1 312.172 -0.58
327.1946 C21H27O3+ 1 327.1955 -2.69
345.207 C21H29O4+ 1 345.206 2.67
PK$NUM_PEAK: 121
PK$PEAK: m/z int. rel.int.
115.0531 348 70
119.0848 1620 330
121.0641 3492 711
123.0792 1328 270
125.0595 432 88
128.0612 668 136
129.0695 776 158
131.0849 1688 343
133.0649 444 90
133.101 1092 222
135.0791 1320 268
137.0943 304 61
141.0687 668 136
142.0754 492 100
143.0851 2012 409
145.0646 360 73
145.1 2660 541
146.1032 308 62
147.079 1060 215
147.1149 1156 235
149.0937 464 94
151.0746 324 66
154.0752 308 62
155.0835 1024 208
156.0906 556 113
157.0999 2776 565
158.1031 472 96
159.0788 1232 250
159.115 1876 382
160.119 312 63
161.0944 1200 244
161.1323 352 71
163.0746 476 96
163.1094 2252 458
164.1129 408 83
167.0827 848 172
168.0899 396 80
169.0999 2180 444
170.1034 460 93
171.0805 556 113
171.1156 1972 401
172.1204 440 89
173.0943 1596 325
173.1321 720 146
174.1001 420 85
175.1093 1148 233
177.1264 332 67
179.0825 312 63
180.0895 312 63
181.0991 960 195
182.1045 336 68
183.1164 1592 324
185.0954 1236 251
185.1309 1440 293
186.1005 356 72
187.1104 1376 280
189.1258 700 142
192.0909 300 61
193.0999 528 107
194.1083 316 64
195.115 872 177
196.1218 384 78
197.0955 512 104
197.1324 1020 207
199.1116 716 145
199.146 848 172
200.1522 344 70
201.1263 668 136
203.1033 432 88
205.1214 576 117
207.114 816 166
208.1259 412 83
209.1304 1120 228
211.1115 880 179
211.146 576 117
212.1177 608 123
213.1267 1524 310
213.163 408 83
214.1283 304 61
215.1435 340 69
221.1333 700 142
223.1094 452 92
223.1481 1052 214
224.1509 304 61
225.1263 1300 264
225.1604 596 121
226.1336 772 157
227.142 728 148
231.1387 356 72
233.1285 628 127
235.1481 432 88
237.1252 396 80
239.1422 1384 281
240.1462 352 71
241.1569 4904 999
242.1615 612 124
243.1368 336 68
243.172 508 103
247.1481 344 70
249.1636 508 103
250.1696 356 72
251.1417 896 182
251.1773 464 94
253.1553 660 134
263.1419 428 87
265.1582 340 69
267.1733 1276 259
268.1788 824 167
269.1538 396 80
269.1899 636 129
279.175 384 78
281.1551 588 119
281.1897 708 144
286.1906 332 67
291.1724 716 145
292.1769 376 76
309.1833 1356 276
310.1868 392 79
312.1718 364 74
327.1946 1088 221
345.207 352 71
//
