ACCESSION: MSBNK-Athens_Univ-AU282806
RECORD_TITLE: Hydrocortisonacetate; LC-ESI-QTOF; MS2; CE: Ramp 23.7-35.6 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 23.7-35.6 eV
AC$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 8.796 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$FOCUSED_ION: BASE_PEAK 453.209
MS$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: splash10-0a6u-0794000000-98f429a4e50c3fc297b3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.084 C9H11+ 1 119.0855 -12.54
121.0637 C8H9O+ 1 121.0648 -9.38
123.0802 C8H11O+ 1 123.0804 -1.61
129.0688 C10H9+ 1 129.0699 -8.68
131.0835 C10H11+ 1 131.0855 -15.12
133.0998 C10H13+ 1 133.1012 -10.46
135.0792 C9H11O+ 1 135.0804 -8.94
135.1161 C10H15+ 1 135.1168 -5.19
137.0953 C9H13O+ 1 137.0961 -5.86
141.068 C11H9+ 1 141.0699 -13.66
143.0838 C11H11+ 1 143.0855 -12.35
145.1007 C11H13+ 1 145.1012 -3.25
147.0796 C10H11O+ 1 147.0804 -5.77
147.1153 C11H15+ 1 147.1168 -10.5
149.0949 C10H13O+ 1 149.0961 -7.89
155.0828 C12H11+ 1 155.0855 -17.56
157.1004 C12H13+ 1 157.1012 -4.75
159.0791 C11H11O+ 1 159.0804 -8.53
159.116 C12H15+ 1 159.1168 -5.12
161.0942 C11H13O+ 1 161.0961 -11.56
161.1323 C12H17+ 1 161.1325 -0.98
163.1112 C11H15O+ 1 163.1117 -3.62
169.1015 C13H13+ 1 169.1012 1.73
171.0782 C12H11O+ 1 171.0804 -13.29
171.1154 C13H15+ 1 171.1168 -8.48
173.095 C12H13O+ 1 173.0961 -6.09
173.1305 C13H17+ 1 173.1325 -11.24
174.0998 C12H14O+ 1 174.1039 -23.38
175.1105 C12H15O+ 1 175.1117 -7.15
181.1017 C14H13+ 1 181.1012 2.72
183.1158 C14H15+ 1 183.1168 -5.6
185.0957 C13H13O+ 1 185.0961 -2.37
185.1318 C14H17+ 1 185.1325 -3.51
187.1106 C13H15O+ 1 187.1117 -6.32
189.1265 C13H17O+ 1 189.1274 -4.77
191.1064 C12H15O2+ 1 191.1067 -1.49
195.1143 C15H15+ 1 195.1168 -13.11
197.0937 C14H13O+ 1 197.0961 -12.13
197.13 C15H17+ 1 197.1325 -12.44
199.1105 C14H15O+ 1 199.1117 -6.29
199.1481 C15H19+ 1 199.1481 -0.11
201.1278 C14H17O+ 1 201.1274 1.93
205.1239 C13H17O2+ 1 205.1223 7.56
207.1166 C16H15+ 1 207.1168 -0.94
209.1319 C16H17+ 1 209.1325 -2.93
211.1112 C15H15O+ 1 211.1117 -2.74
211.1505 C16H19+ 2 211.1481 11.42
213.1265 C15H17O+ 1 213.1274 -3.95
213.1599 C16H21+ 1 213.1638 -18.13
214.13 C14[13]CH17O+ 1 214.1313 -6.02
221.131 C17H17+ 1 221.1325 -6.46
223.1472 C17H19+ 1 223.1481 -3.99
225.1257 C16H17O+ 1 225.1274 -7.53
226.1315 C15[13]CH17O+ 1 226.1313 0.8
227.1429 C16H19O+ 1 227.143 -0.66
229.1564 C16H21O+ 1 229.1587 -10.15
231.1371 C15H19O2+ 1 231.138 -3.8
239.1423 C17H19O+ 1 239.143 -2.93
240.1459 C16[13]CH19O+ 1 240.1469 -4.24
241.1575 C17H21O+ 1 241.1587 -5.09
242.1605 C16[13]CH21O+ 1 242.1626 -8.51
243.1378 C16H19O2+ 1 243.138 -0.46
243.1724 C17H23O+ 1 243.1743 -8.14
249.1303 C11H21O6+ 2 249.1333 -11.71
249.1624 C19H21+ 1 249.1638 -5.69
251.1428 C18H19O+ 2 251.143 -1.1
252.149 C18H20O+ 1 252.1509 -7.37
253.1557 C18H21O+ 1 253.1587 -11.7
263.1424 C19H19O+ 2 263.143 -2.37
263.178 C20H23+ 1 263.1794 -5.26
265.1608 C19H21O+ 2 265.1587 7.99
266.1644 C18[13]CH21O+ 1 266.1626 6.75
267.1739 C19H23O+ 2 267.1743 -1.5
268.1832 C18[13]CH23O+ 1 268.1782 18.38
269.155 C18H21O2+ 1 269.1536 5.31
269.1907 C19H25O+ 2 269.19 2.53
270.1924 C18[13]CH25O+ 1 270.1939 -5.57
273.1636 C21H21+ 2 273.1638 -0.83
279.1706 C20H23O+ 1 279.1743 -13.27
281.1534 C19H21O2+ 1 281.1536 -0.71
281.1904 C20H25O+ 2 281.19 1.33
282.1917 C19[13]CH25O+ 1 282.1939 -7.92
285.1828 C19H25O2+ 1 285.1849 -7.52
287.2027 C19H27O2+ 1 287.2006 7.53
291.1741 C21H23O+ 2 291.1743 -0.93
292.1814 C20[13]CH23O+ 1 292.1782 10.63
297.1855 C20H25O2+ 1 297.1849 2.01
298.1942 C20H26O2+ 1 298.1927 4.86
299.2002 C20H27O2+ 1 299.2006 -1.17
300.2027 C20H28O2+ 1 300.2084 -18.86
309.1852 C21H25O2+ 1 309.1849 0.92
310.189 C20[13]CH25O2+ 1 310.1888 0.52
311.2002 C21H27O2+ 1 311.2006 -1.22
327.1959 C21H27O3+ 1 327.1955 1.35
328.1997 C20[13]CH27O3+ 1 328.1994 1.09
345.2068 C21H29O4+ 1 345.206 2.29
346.2109 C20[13]CH29O4+ 1 346.2099 2.68
369.204 C23H29O4+ 1 369.206 -5.49
387.2137 C23H31O5+ 1 387.2166 -7.43
405.2287 C23H33O6+ 1 405.2272 3.91
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
119.084 1048 133
121.0637 3664 465
123.0802 1012 128
129.0688 368 46
131.0835 744 94
133.0998 856 108
135.0792 1336 169
135.1161 336 42
137.0953 336 42
141.068 300 38
143.0838 1024 130
145.1007 996 126
147.0796 956 121
147.1153 796 101
149.0949 764 97
155.0828 608 77
157.1004 1268 161
159.0791 668 84
159.116 1580 200
161.0942 1060 134
161.1323 428 54
163.1112 2272 288
169.1015 1144 145
171.0782 624 79
171.1154 1012 128
173.095 1088 138
173.1305 364 46
174.0998 304 38
175.1105 912 115
181.1017 488 62
183.1158 832 105
185.0957 760 96
185.1318 1284 163
187.1106 1852 235
189.1265 676 85
191.1064 356 45
195.1143 820 104
197.0937 324 41
197.13 744 94
199.1105 556 70
199.1481 612 77
201.1278 1056 134
205.1239 608 77
207.1166 424 53
209.1319 1024 130
211.1112 756 96
211.1505 440 55
213.1265 1008 128
213.1599 372 47
214.13 304 38
221.131 444 56
223.1472 1060 134
225.1257 1592 202
226.1315 324 41
227.1429 668 84
229.1564 516 65
231.1371 440 55
239.1423 2360 299
240.1459 404 51
241.1575 4792 609
242.1605 1048 133
243.1378 460 58
243.1724 596 75
249.1303 416 52
249.1624 1100 139
251.1428 1024 130
252.149 364 46
253.1557 692 87
263.1424 536 68
263.178 516 65
265.1608 736 93
266.1644 324 41
267.1739 2880 366
268.1832 796 101
269.155 352 44
269.1907 1428 181
270.1924 452 57
273.1636 384 48
279.1706 480 61
281.1534 720 91
281.1904 1468 186
282.1917 432 54
285.1828 684 86
287.2027 488 62
291.1741 2356 299
292.1814 544 69
297.1855 740 94
298.1942 356 45
299.2002 944 119
300.2027 380 48
309.1852 6012 764
310.189 1972 250
311.2002 396 50
327.1959 7860 999
328.1997 1720 218
345.2068 1496 190
346.2109 460 58
369.204 1012 128
387.2137 392 49
405.2287 4100 521
//
