ACCESSION: MSBNK-Athens_Univ-AU282803
RECORD_TITLE: Hydrocortisonacetate; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 8.758 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$FOCUSED_ION: BASE_PEAK 453.2076
MS$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: splash10-054x-0793000000-833f6830a93c2edb0a3a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0847 C9H11+ 1 119.0855 -6.87
121.0638 C8H9O+ 1 121.0648 -8.11
121.1005 C9H13+ 1 121.1012 -5.39
122.0665 C7[13]CH9O+ 1 122.0687 -18.24
123.0795 C8H11O+ 1 123.0804 -7.52
129.069 C10H9+ 1 129.0699 -6.98
131.085 C10H11+ 1 131.0855 -3.71
133.064 C9H9O+ 1 133.0648 -5.88
133.1003 C10H13+ 1 133.1012 -6.22
135.0796 C9H11O+ 1 135.0804 -6.31
137.0963 C9H13O+ 1 137.0961 1.29
141.0698 C11H9+ 1 141.0699 -0.77
143.085 C11H11+ 1 143.0855 -3.43
145.1008 C11H13+ 1 145.1012 -2.4
147.0793 C10H11O+ 1 147.0804 -7.58
147.1152 C11H15+ 1 147.1168 -11.24
149.0954 C10H13O+ 1 149.0961 -4.74
151.076 C9H11O2+ 1 151.0754 4.2
155.084 C12H11+ 1 155.0855 -9.6
157.1005 C12H13+ 1 157.1012 -4.35
159.0785 C11H11O+ 1 159.0804 -12.06
159.1164 C12H15+ 1 159.1168 -2.4
160.1201 C11[13]CH15+ 1 160.1207 -3.79
161.0953 C11H13O+ 1 161.0961 -4.67
161.136 C5H21O5+ 2 161.1384 -14.86
163.11 C11H15O+ 1 163.1117 -10.48
165.09 C10H13O2+ 1 165.091 -6.13
167.0835 C13H11+ 1 167.0855 -12.05
169.0987 C13H13+ 1 169.1012 -14.64
171.08 C12H11O+ 1 171.0804 -2.65
171.115 C13H15+ 1 171.1168 -10.43
172.1204 C12[13]CH15+ 1 172.1207 -1.98
173.0943 C12H13O+ 1 173.0961 -10.56
173.1301 C13H17+ 1 173.1325 -13.62
175.1104 C12H15O+ 1 175.1117 -7.93
176.1157 C11[13]CH15O+ 1 176.1156 0.08
177.1251 C12H17O+ 1 177.1274 -12.75
179.1031 C11H15O2+ 1 179.1067 -19.7
181.0995 C14H13+ 1 181.1012 -9.06
183.1166 C14H15+ 1 183.1168 -1.3
184.1203 C14H16+ 1 184.1247 -23.76
185.0958 C13H13O+ 1 185.0961 -1.76
185.1311 C14H17+ 1 185.1325 -7.62
187.1104 C13H15O+ 1 187.1117 -7.03
187.1471 C14H19+ 1 187.1481 -5.63
188.1161 C12[13]CH15O+ 1 188.1156 2.19
189.1275 C13H17O+ 1 189.1274 0.69
191.1054 C12H15O2+ 1 191.1067 -6.83
194.1064 C15H14+ 1 194.109 -13.23
195.1142 C15H15+ 1 195.1168 -13.63
197.0935 C14H13O+ 1 197.0961 -13.3
197.1304 C15H17+ 1 197.1325 -10.75
198.1364 C15H18+ 1 198.1403 -19.76
199.1101 C14H15O+ 1 199.1117 -8.29
199.1477 C15H19+ 1 199.1481 -1.91
200.1166 C13[13]CH15O+ 1 200.1156 4.8
201.1267 C14H17O+ 1 201.1274 -3.21
203.1078 C13H15O2+ 1 203.1067 5.42
205.1242 C13H17O2+ 1 205.1223 9.06
207.1161 C16H15+ 1 207.1168 -3.28
209.0964 C15H13O+ 1 209.0961 1.69
209.1309 C16H17+ 1 209.1325 -7.63
211.1114 C15H15O+ 1 211.1117 -1.64
211.1477 C16H19+ 1 211.1481 -2.11
212.1173 C15H16O+ 1 212.1196 -10.78
213.1269 C15H17O+ 1 213.1274 -2.17
215.1455 C15H19O+ 2 215.143 11.64
217.1202 C14H17O2+ 1 217.1223 -9.57
221.1325 C17H17+ 1 221.1325 0
223.1119 C16H15O+ 1 223.1117 0.86
223.1468 C17H19+ 1 223.1481 -5.86
225.1261 C16H17O+ 1 225.1274 -5.58
225.1641 C17H21+ 2 225.1638 1.51
226.1322 C16H18O+ 1 226.1352 -13.23
227.1427 C16H19O+ 1 227.143 -1.28
228.1518 C15[13]CH19O+ 1 228.1469 21.32
229.1572 C16H21O+ 1 229.1587 -6.62
231.1372 C15H19O2+ 1 231.138 -3.33
233.1311 C18H17+ 1 233.1325 -5.77
237.1226 C17H17O+ 1 237.1274 -20.3
239.1422 C17H19O+ 1 239.143 -3.48
240.1468 C16[13]CH19O+ 1 240.1469 -0.65
241.158 C17H21O+ 1 241.1587 -3.04
242.1617 C16[13]CH21O+ 1 242.1626 -3.86
243.1342 C16H19O2+ 1 243.138 -15.27
243.1731 C17H23O+ 1 243.1743 -5.03
247.147 C19H19+ 1 247.1481 -4.47
249.128 C18H17O+ 2 249.1274 2.63
249.1629 C19H21+ 1 249.1638 -3.64
250.1686 C18[13]CH21+ 1 250.1677 3.73
251.142 C18H19O+ 1 251.143 -4.05
251.1773 C19H23+ 1 251.1794 -8.36
252.1476 C17[13]CH19O+ 1 252.1469 2.48
253.1207 C17H17O2+ 1 253.1223 -6.32
253.1589 C18H21O+ 2 253.1587 0.96
254.162 C18H22O+ 1 254.1665 -17.83
263.1435 C19H19O+ 2 263.143 1.65
263.1778 C20H23+ 1 263.1794 -6.22
265.1593 C19H21O+ 2 265.1587 2.36
266.1663 C19H22O+ 2 266.1665 -0.9
267.1351 C18H19O2+ 1 267.138 -10.68
267.1739 C19H23O+ 2 267.1743 -1.59
268.1782 C19H24O+ 1 268.1822 -14.67
269.1524 C18H21O2+ 1 269.1536 -4.35
269.1901 C19H25O+ 2 269.19 0.42
270.1951 C18[13]CH25O+ 1 270.1939 4.4
273.1654 C21H21+ 2 273.1638 6
279.1702 C20H23O+ 1 279.1743 -14.81
281.1539 C19H21O2+ 1 281.1536 1.08
281.1888 C20H25O+ 2 281.19 -4.08
282.1568 C18[13]CH21O2+ 1 282.1575 -2.58
282.1939 C19[13]CH25O+ 1 282.1939 -0.15
285.148 C18H21O3+ 1 285.1485 -1.7
285.1841 C19H25O2+ 1 285.1849 -2.95
286.1904 C19H26O2+ 1 286.1927 -8.26
287.1975 C19H27O2+ 1 287.2006 -10.52
291.174 C21H23O+ 2 291.1743 -1.3
292.1795 C21H24O+ 1 292.1822 -9.1
297.1848 C20H25O2+ 1 297.1849 -0.3
299.2015 C20H27O2+ 1 299.2006 3
300.2023 C20H28O2+ 1 300.2084 -20.41
301.1763 C19H25O3+ 1 301.1798 -11.57
309.184 C21H25O2+ 1 309.1849 -2.87
310.1872 C20[13]CH25O2+ 1 310.1888 -5.34
327.1954 C21H27O3+ 1 327.1955 -0.1
328.1963 C20[13]CH27O3+ 1 328.1994 -9.28
345.2069 C21H29O4+ 1 345.206 2.5
346.212 C20[13]CH29O4+ 1 346.2099 6.01
369.2078 C23H29O4+ 1 369.206 4.71
387.218 C23H31O5+ 1 387.2166 3.72
405.2273 C23H33O6+ 1 405.2272 0.37
PK$NUM_PEAK: 131
PK$PEAK: m/z int. rel.int.
119.0847 1484 183
121.0638 4264 527
121.1005 368 45
122.0665 560 69
123.0795 1672 206
129.069 352 43
131.085 1032 127
133.064 304 37
133.1003 736 90
135.0796 1396 172
137.0963 540 66
141.0698 420 51
143.085 1288 159
145.1008 2060 254
147.0793 1180 145
147.1152 1076 133
149.0954 668 82
151.076 516 63
155.084 656 81
157.1005 1928 238
159.0785 784 96
159.1164 2288 282
160.1201 320 39
161.0953 1288 159
161.136 372 45
163.11 2164 267
165.09 404 49
167.0835 420 51
169.0987 2076 256
171.08 964 119
171.115 1588 196
172.1204 320 39
173.0943 1668 206
173.1301 732 90
175.1104 1732 214
176.1157 324 40
177.1251 484 59
179.1031 340 42
181.0995 784 96
183.1166 1460 180
184.1203 428 52
185.0958 1228 151
185.1311 1704 210
187.1104 2812 347
187.1471 352 43
188.1161 440 54
189.1275 768 94
191.1054 656 81
194.1064 320 39
195.1142 836 103
197.0935 480 59
197.1304 700 86
198.1364 372 45
199.1101 1724 213
199.1477 528 65
200.1166 420 51
201.1267 1400 173
203.1078 420 51
205.1242 368 45
207.1161 916 113
209.0964 420 51
209.1309 1152 142
211.1114 1088 134
211.1477 496 61
212.1173 340 42
213.1269 2132 263
215.1455 552 68
217.1202 452 55
221.1325 544 67
223.1119 464 57
223.1468 1888 233
225.1261 2132 263
225.1641 352 43
226.1322 720 89
227.1427 1272 157
228.1518 332 41
229.1572 816 100
231.1372 948 117
233.1311 352 43
237.1226 504 62
239.1422 2772 342
240.1468 676 83
241.158 8080 999
242.1617 1656 204
243.1342 420 51
243.1731 560 69
247.147 484 59
249.128 580 71
249.1629 1596 197
250.1686 484 59
251.142 2272 280
251.1773 704 87
252.1476 412 50
253.1207 360 44
253.1589 836 103
254.162 444 54
263.1435 772 95
263.1778 704 87
265.1593 620 76
266.1663 588 72
267.1351 432 53
267.1739 4272 528
268.1782 1680 207
269.1524 688 85
269.1901 1880 232
270.1951 444 54
273.1654 496 61
279.1702 796 98
281.1539 1344 166
281.1888 3028 374
282.1568 448 55
282.1939 832 102
285.148 300 37
285.1841 764 94
286.1904 460 56
287.1975 748 92
291.174 2788 344
292.1795 1192 147
297.1848 1504 185
299.2015 984 121
300.2023 352 43
301.1763 380 46
309.184 7396 914
310.1872 2120 262
327.1954 7748 957
328.1963 2660 328
345.2069 1704 210
346.212 552 68
369.2078 732 90
387.218 316 39
405.2273 1524 188
//
