ACCESSION: MSBNK-UFZ-WANA2288237762PH
RECORD_TITLE: Hydrocortisonacetate; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
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: 404.219888744
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-420
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.716 min
MS$FOCUSED_ION: BASE_PEAK 271.1695
MS$FOCUSED_ION: PRECURSOR_M/Z 405.2272
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5960715
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-05fv-2900000000-62f3ff5ffb3dbbc05e87
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.054 C4H7+ 1 55.0542 -4.72
67.0541 C5H7+ 1 67.0542 -2.47
69.0333 C4H5O+ 1 69.0335 -2.5
69.0697 C5H9+ 1 69.0699 -2.73
77.0386 C6H5+ 1 77.0386 -0.31
79.0542 C6H7+ 1 79.0542 -0.94
81.0698 C6H9+ 1 81.0699 -0.97
83.049 C5H7O+ 1 83.0491 -1.28
91.0542 C7H7+ 1 91.0542 -0.48
93.0699 C7H9+ 1 93.0699 -0.08
95.0491 C6H7O+ 1 95.0491 -0.33
95.0855 C7H11+ 1 95.0855 -0.1
97.0648 C6H9O+ 1 97.0648 -0.18
99.044 C5H7O2+ 1 99.0441 -0.65
105.0698 C8H9+ 1 105.0699 -0.44
107.0491 C7H7O+ 1 107.0491 -0.72
107.0855 C8H11+ 1 107.0855 -0.16
109.0648 C7H9O+ 1 109.0648 -0.29
115.0543 C9H7+ 1 115.0542 0.33
117.0698 C9H9+ 1 117.0699 -0.65
119.0855 C9H11+ 1 119.0855 -0.52
121.0648 C8H9O+ 1 121.0648 -0.32
121.1012 C9H13+ 1 121.1012 0.37
123.0804 C8H11O+ 1 123.0804 -0.63
128.0618 C10H8+ 1 128.0621 -1.64
129.0699 C10H9+ 1 129.0699 -0.2
130.0775 C10H10+ 1 130.0777 -1.61
131.0855 C10H11+ 1 131.0855 -0.2
133.0649 C9H9O+ 1 133.0648 1.03
133.1012 C10H13+ 1 133.1012 -0.07
135.0805 C9H11O+ 1 135.0804 0.79
141.0697 C11H9+ 1 141.0699 -1.07
142.0777 C11H10+ 1 142.0777 0
143.0854 C11H11+ 1 143.0855 -0.65
144.0933 C11H12+ 1 144.0934 -0.65
145.0649 C10H9O+ 1 145.0648 0.47
145.1011 C11H13+ 1 145.1012 -0.43
147.0804 C10H11O+ 1 147.0804 -0.16
147.1167 C11H15+ 1 147.1168 -1.16
148.0882 C10H12O+ 1 148.0883 -0.47
149.0961 C10H13O+ 1 149.0961 0.04
153.0697 C12H9+ 1 153.0699 -1.36
154.0779 C12H10+ 1 154.0777 1.22
155.0855 C12H11+ 1 155.0855 -0.08
156.0933 C12H12+ 1 156.0934 -0.38
157.1011 C12H13+ 1 157.1012 -0.48
159.0803 C11H11O+ 1 159.0804 -0.91
159.1168 C12H15+ 1 159.1168 -0.29
161.0959 C11H13O+ 1 161.0961 -1.08
163.1117 C11H15O+ 1 163.1117 -0.13
165.0697 C13H9+ 1 165.0699 -1.01
166.0777 C13H10+ 1 166.0777 0.1
167.0855 C13H11+ 1 167.0855 0.02
168.0931 C13H12+ 1 168.0934 -1.7
169.1011 C13H13+ 1 169.1012 -0.42
171.0803 C12H11O+ 1 171.0804 -0.54
171.1169 C13H15+ 1 171.1168 0.21
173.096 C12H13O+ 1 173.0961 -0.44
173.1319 C13H17+ 1 173.1325 -3.05
174.1036 C12H14O+ 1 174.1039 -1.66
175.1115 C12H15O+ 1 175.1117 -1.13
179.0855 C14H11+ 1 179.0855 -0.14
180.0932 C14H12+ 1 180.0934 -0.81
181.1013 C14H13+ 1 181.1012 0.46
182.1091 C14H14+ 1 182.109 0.63
183.1168 C14H15+ 1 183.1168 -0.2
185.0957 C13H13O+ 1 185.0961 -2.04
185.1325 C14H17+ 1 185.1325 0.39
187.1117 C13H15O+ 1 187.1117 -0.21
192.0933 C15H12+ 1 192.0934 -0.24
193.1012 C15H13+ 1 193.1012 0.17
194.1085 C15H14+ 1 194.109 -2.42
195.1168 C15H15+ 1 195.1168 -0.29
197.0962 C14H13O+ 1 197.0961 0.7
197.1321 C15H17+ 1 197.1325 -1.98
199.1116 C14H15O+ 1 199.1117 -0.75
199.1484 C15H19+ 1 199.1481 1.5
205.1006 C16H13+ 1 205.1012 -3.04
206.1092 C16H14+ 1 206.109 0.91
207.1173 C16H15+ 1 207.1168 2.31
208.1242 C16H16+ 1 208.1247 -1.94
209.0966 C15H13O+ 1 209.0961 2.49
209.132 C16H17+ 1 209.1325 -2.37
211.1118 C15H15O+ 1 211.1117 0.46
211.1483 C16H19+ 1 211.1481 0.92
213.1274 C15H17O+ 1 213.1274 0.11
219.1159 C17H15+ 1 219.1168 -4.07
225.1276 C16H17O+ 1 225.1274 0.79
226.1345 C16H18O+ 1 226.1352 -3.05
239.1442 C17H19O+ 1 239.143 4.65
241.1582 C17H21O+ 1 241.1587 -2.15
253.1585 C18H21O+ 1 253.1587 -0.75
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
55.054 3419.4 61
67.0541 6694 120
69.0333 2373.8 42
69.0697 4181 75
77.0386 1792.4 32
79.0542 13743.3 246
81.0698 13530.3 242
83.049 9510.3 170
91.0542 24458.4 439
93.0699 20144.1 361
95.0491 3171.9 56
95.0855 8639.1 155
97.0648 38429.6 689
99.044 3078 55
105.0698 34770.1 624
107.0491 4790.8 86
107.0855 10844.8 194
109.0648 25026 449
115.0543 4074.4 73
117.0698 16021.9 287
119.0855 31219.9 560
121.0648 55642.5 999
121.1012 4306.2 77
123.0804 21432.1 384
128.0618 7035.7 126
129.0699 14387.4 258
130.0775 5332.3 95
131.0855 21720.6 389
133.0649 3194.8 57
133.1012 8628.3 154
135.0805 6513.6 116
141.0697 8844 158
142.0777 8915.4 160
143.0854 21844.6 392
144.0933 3712.2 66
145.0649 3465 62
145.1011 22565.1 405
147.0804 6923.3 124
147.1167 6138.8 110
148.0882 3238.4 58
149.0961 3266 58
153.0697 3764 67
154.0779 5932.2 106
155.0855 13333.5 239
156.0933 4588.3 82
157.1011 15551.7 279
159.0803 7142.7 128
159.1168 9197.6 165
161.0959 3711.3 66
163.1117 13117.1 235
165.0697 5765 103
166.0777 2765.7 49
167.0855 6037 108
168.0931 4818.9 86
169.1011 11749 210
171.0803 2804.1 50
171.1169 8029.9 144
173.096 3369.3 60
173.1319 1267.4 22
174.1036 1171.6 21
175.1115 2553.7 45
179.0855 4583.8 82
180.0932 1856 33
181.1013 7051.9 126
182.1091 2478.5 44
183.1168 7298.8 131
185.0957 2654.3 47
185.1325 4354.4 78
187.1117 2934 52
192.0933 1491.2 26
193.1012 5327.5 95
194.1085 1526 27
195.1168 3585.5 64
197.0962 2230.1 40
197.1321 2785.5 50
199.1116 2411.7 43
199.1484 1684.8 30
205.1006 2104.4 37
206.1092 1297.3 23
207.1173 2657 47
208.1242 1331.4 23
209.0966 1023.9 18
209.132 3059.8 54
211.1118 3665.1 65
211.1483 2074 37
213.1274 3670.5 65
219.1159 1912 34
225.1276 2185.8 39
226.1345 2922.6 52
239.1442 1169.4 20
241.1582 1571.7 28
253.1585 4609.7 82
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