ACCESSION: MSBNK-Athens_Univ-AU282805
RECORD_TITLE: Hydrocortisonacetate; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 8.775 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$FOCUSED_ION: BASE_PEAK 453.2083
MS$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: splash10-060v-0920000000-aa21757278e77aa47895
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0531 C9H7+ 1 115.0542 -9.4
117.071 C9H9+ 1 117.0699 9.5
119.0851 C9H11+ 1 119.0855 -3.22
121.0635 C8H9O+ 1 121.0648 -10.69
123.0797 C8H11O+ 1 123.0804 -6.25
128.0614 C10H8+ 1 128.0621 -5.03
129.0685 C10H9+ 1 129.0699 -10.51
130.0796 C10H10+ 1 130.0777 14.53
131.0843 C10H11+ 1 131.0855 -9.71
133.0621 C9H9O+ 1 133.0648 -20.39
133.1008 C10H13+ 1 133.1012 -2.66
135.0798 C9H11O+ 1 135.0804 -4.65
135.1154 C10H15+ 1 135.1168 -10.53
137.0945 C9H13O+ 1 137.0961 -11.29
141.0678 C11H9+ 1 141.0699 -14.39
142.0772 C11H10+ 1 142.0777 -3.83
143.0838 C11H11+ 1 143.0855 -11.76
145.0634 C10H9O+ 1 145.0648 -9.78
145.0999 C11H13+ 1 145.1012 -8.64
146.1064 C11H14+ 1 146.109 -17.74
147.0799 C10H11O+ 1 147.0804 -3.96
147.1161 C11H15+ 1 147.1168 -4.92
153.0685 C12H9+ 1 153.0699 -8.87
154.0746 C12H10+ 1 154.0777 -20.39
155.0844 C12H11+ 1 155.0855 -7.11
156.0914 C12H12+ 1 156.0934 -12.57
157.1002 C12H13+ 1 157.1012 -6.38
158.1063 C11[13]CH13+ 1 158.1051 7.46
159.0798 C11H11O+ 1 159.0804 -4.17
159.1158 C12H15+ 1 159.1168 -6.36
160.118 C11[13]CH15+ 1 160.1207 -17.11
161.0954 C11H13O+ 1 161.0961 -4.26
163.111 C11H15O+ 1 163.1117 -4.44
166.0737 C13H10+ 1 166.0777 -24.32
167.084 C13H11+ 1 167.0855 -9.41
168.0904 C13H12+ 1 168.0934 -17.37
169.0998 C13H13+ 1 169.1012 -8.1
171.0793 C12H11O+ 1 171.0804 -6.49
171.1153 C13H15+ 1 171.1168 -8.98
172.1204 C13H16+ 1 172.1247 -24.75
173.0951 C12H13O+ 1 173.0961 -5.58
173.1296 C13H17+ 1 173.1325 -16.71
174.1008 C12H14O+ 1 174.1039 -18.18
175.1114 C12H15O+ 1 175.1117 -1.77
179.0854 C14H11+ 1 179.0855 -0.59
181.0991 C14H13+ 1 181.1012 -11.39
182.1046 C13[13]CH13+ 1 182.1051 -2.37
183.0806 C13H11O+ 1 183.0804 0.96
183.116 C14H15+ 1 183.1168 -4.49
184.0888 C13H12O+ 1 184.0883 3.06
184.1206 C14H16+ 1 184.1247 -22.25
185.094 C13H13O+ 1 185.0961 -11.23
185.131 C14H17+ 1 185.1325 -8.22
186.1368 C13[13]CH17+ 1 186.1364 2.28
187.1081 C13H15O+ 1 187.1117 -19.23
189.125 C13H17O+ 1 189.1274 -12.47
192.0903 C15H12+ 1 192.0934 -16.02
193.0998 C15H13+ 1 193.1012 -7.14
194.1091 C15H14+ 1 194.109 0.47
195.1149 C15H15+ 1 195.1168 -9.66
197.0938 C14H13O+ 1 197.0961 -11.48
197.1312 C15H17+ 1 197.1325 -6.7
198.1003 C14H14O+ 1 198.1039 -18.25
199.1109 C14H15O+ 1 199.1117 -4.13
199.145 C15H19+ 1 199.1481 -15.78
205.0985 C16H13+ 1 205.1012 -13.21
206.1069 C16H14+ 1 206.109 -10.01
207.1143 C16H15+ 1 207.1168 -12.25
208.1233 C16H16+ 1 208.1247 -6.62
209.1305 C16H17+ 1 209.1325 -9.33
210.1399 C16H18+ 1 210.1403 -1.92
211.1108 C15H15O+ 1 211.1117 -4.23
211.147 C16H19+ 1 211.1481 -5.42
212.1194 C14[13]CH15O+ 1 212.1156 17.9
213.1273 C15H17O+ 1 213.1274 -0.45
221.1324 C17H17+ 1 221.1325 -0.52
223.147 C17H19+ 1 223.1481 -4.98
224.1201 C16H16O+ 2 224.1196 2.23
225.1275 C16H17O+ 1 225.1274 0.37
225.1645 C17H21+ 2 225.1638 3.13
226.1353 C16H18O+ 1 226.1352 0.26
227.1384 C16H19O+ 1 227.143 -20.56
228.1493 C16H20O+ 1 228.1509 -7.06
234.1371 C18H18+ 1 234.1403 -13.65
239.1391 C17H19O+ 1 239.143 -16.39
239.1481 C17H19O+ 2 239.143 21.06
241.1591 C17H21O+ 2 241.1587 1.74
242.1628 C17H22O+ 1 242.1665 -15.3
243.1723 C17H23O+ 1 243.1743 -8.33
249.1622 C19H21+ 1 249.1638 -6.5
251.1468 C11H23O6+ 2 251.1489 -8.48
253.1577 C18H21O+ 1 253.1587 -4.1
255.1696 C18H23O+ 1 255.1743 -18.44
267.1729 C19H23O+ 1 267.1743 -5.3
268.1813 C19H24O+ 1 268.1822 -3.36
281.1862 C20H25O+ 1 281.19 -13.42
286.1895 C19H26O2+ 1 286.1927 -11.24
312.175 C20H24O3+ 1 312.172 9.61
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
115.0531 560 231
117.071 396 163
119.0851 1412 582
121.0635 2420 999
123.0797 1116 460
128.0614 1292 533
129.0685 808 333
130.0796 436 179
131.0843 1632 673
133.0621 312 128
133.1008 860 355
135.0798 908 374
135.1154 300 123
137.0945 320 132
141.0678 1280 528
142.0772 1284 530
143.0838 2004 827
145.0634 640 264
145.0999 2076 856
146.1064 380 156
147.0799 1096 452
147.1161 892 368
153.0685 340 140
154.0746 812 335
155.0844 1344 554
156.0914 416 171
157.1002 2156 890
158.1063 356 146
159.0798 928 383
159.1158 1352 558
160.118 336 138
161.0954 708 292
163.111 1784 736
166.0737 304 125
167.084 1028 424
168.0904 760 313
169.0998 1588 655
171.0793 712 293
171.1153 1392 574
172.1204 376 155
173.0951 1056 435
173.1296 360 148
174.1008 504 208
175.1114 708 292
179.0854 540 222
181.0991 1004 414
182.1046 324 133
183.0806 344 142
183.116 1960 809
184.0888 452 186
184.1206 552 227
185.094 688 284
185.131 1072 442
186.1368 316 130
187.1081 692 285
189.125 520 214
192.0903 320 132
193.0998 640 264
194.1091 572 236
195.1149 788 325
197.0938 472 194
197.1312 856 353
198.1003 316 130
199.1109 448 184
199.145 536 221
205.0985 328 135
206.1069 444 183
207.1143 560 231
208.1233 420 173
209.1305 856 353
210.1399 416 171
211.1108 1020 421
211.147 624 257
212.1194 324 133
213.1273 1168 482
221.1324 420 173
223.147 628 259
224.1201 332 137
225.1275 760 313
225.1645 380 156
226.1353 860 355
227.1384 488 201
228.1493 380 156
234.1371 368 151
239.1391 364 150
239.1481 328 135
241.1591 1184 488
242.1628 376 155
243.1723 340 140
249.1622 440 181
251.1468 480 198
253.1577 672 277
255.1696 340 140
267.1729 656 270
268.1813 368 151
281.1862 408 168
286.1895 312 128
312.175 352 145
//
