ACCESSION: MSBNK-UFZ-WANA2288213166PH
RECORD_TITLE: Hydrocortisonacetate; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$SPLASH: splash10-05fs-1900000000-32afc51ea498cafdd516
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.054 C5H7+ 1 67.0542 -3.95
69.0332 C4H5O+ 1 69.0335 -4.49
69.0696 C5H9+ 1 69.0699 -4.72
77.0383 C6H5+ 1 77.0386 -4.17
79.054 C6H7+ 1 79.0542 -3.06
81.0697 C6H9+ 1 81.0699 -2.38
83.0489 C5H7O+ 1 83.0491 -2.75
91.054 C7H7+ 1 91.0542 -2.24
93.0697 C7H9+ 1 93.0699 -1.72
95.0491 C6H7O+ 1 95.0491 -0.65
95.0853 C7H11+ 1 95.0855 -1.86
97.0646 C6H9O+ 1 97.0648 -1.91
99.044 C5H7O2+ 1 99.0441 -0.65
105.0697 C8H9+ 1 105.0699 -1.82
107.049 C7H7O+ 1 107.0491 -1.57
107.0853 C8H11+ 1 107.0855 -2.01
109.0646 C7H9O+ 1 109.0648 -2.04
117.0696 C9H9+ 1 117.0699 -2.09
119.0853 C9H11+ 1 119.0855 -1.74
121.0646 C8H9O+ 1 121.0648 -1.96
121.1009 C9H13+ 1 121.1012 -2.66
123.0802 C8H11O+ 1 123.0804 -2.24
128.0618 C10H8+ 1 128.0621 -2.35
129.0696 C10H9+ 1 129.0699 -2.33
130.0775 C10H10+ 1 130.0777 -1.84
131.0853 C10H11+ 1 131.0855 -2.06
133.0646 C9H9O+ 1 133.0648 -1.73
133.101 C10H13+ 1 133.1012 -1.22
135.0802 C9H11O+ 1 135.0804 -2.14
141.0695 C11H9+ 1 141.0699 -2.81
142.0775 C11H10+ 1 142.0777 -1.72
143.0852 C11H11+ 1 143.0855 -2.03
144.0934 C11H12+ 1 144.0934 0.09
145.0648 C10H9O+ 1 145.0648 0.05
145.1009 C11H13+ 1 145.1012 -1.7
147.0804 C10H11O+ 1 147.0804 -0.37
147.1165 C11H15+ 1 147.1168 -1.98
149.0958 C10H13O+ 1 149.0961 -1.8
154.0772 C12H10+ 1 154.0777 -3.54
155.0852 C12H11+ 1 155.0855 -1.95
156.0932 C12H12+ 1 156.0934 -1.16
157.1009 C12H13+ 1 157.1012 -1.74
159.0801 C11H11O+ 1 159.0804 -1.87
159.1165 C12H15+ 1 159.1168 -2.21
161.0959 C11H13O+ 1 161.0961 -0.9
163.1114 C11H15O+ 1 163.1117 -1.81
165.0695 C13H9+ 1 165.0699 -2.21
166.0771 C13H10+ 1 166.0777 -3.57
167.0851 C13H11+ 1 167.0855 -2.72
168.0928 C13H12+ 1 168.0934 -3.34
169.1009 C13H13+ 1 169.1012 -1.78
171.0804 C12H11O+ 1 171.0804 0
171.1165 C13H15+ 1 171.1168 -1.75
173.0958 C12H13O+ 1 173.0961 -1.41
173.1323 C13H17+ 1 173.1325 -1.19
174.1045 C12H14O+ 1 174.1039 3.07
175.1117 C12H15O+ 1 175.1117 -0.26
179.0851 C14H11+ 1 179.0855 -2.44
180.0927 C14H12+ 1 180.0934 -3.78
181.1008 C14H13+ 1 181.1012 -1.81
182.1085 C14H14+ 1 182.109 -2.81
183.1165 C14H15+ 1 183.1168 -1.78
185.0957 C13H13O+ 1 185.0961 -1.87
185.1324 C14H17+ 1 185.1325 -0.68
187.111 C13H15O+ 1 187.1117 -3.72
189.1266 C13H17O+ 1 189.1274 -4.39
192.093 C15H12+ 1 192.0934 -1.74
193.101 C15H13+ 1 193.1012 -0.94
194.109 C15H14+ 1 194.109 0.02
195.1165 C15H15+ 1 195.1168 -1.85
197.0953 C14H13O+ 1 197.0961 -4.03
197.1323 C15H17+ 1 197.1325 -1.13
199.1112 C14H15O+ 1 199.1117 -2.59
199.1478 C15H19+ 1 199.1481 -1.64
201.127 C14H17O+ 1 201.1274 -1.87
205.1005 C16H13+ 1 205.1012 -3.26
206.1094 C16H14+ 1 206.109 2.17
207.1168 C16H15+ 1 207.1168 -0.12
208.1239 C16H16+ 1 208.1247 -3.85
209.1319 C16H17+ 1 209.1325 -2.73
211.1113 C15H15O+ 1 211.1117 -2.22
211.1479 C16H19+ 1 211.1481 -1.03
213.1271 C15H17O+ 1 213.1274 -1.32
219.1166 C17H15+ 1 219.1168 -1.01
221.1319 C17H17+ 1 221.1325 -2.71
223.1125 C16H15O+ 1 223.1117 3.52
223.148 C17H19+ 1 223.1481 -0.62
225.1276 C16H17O+ 1 225.1274 1
226.135 C16H18O+ 1 226.1352 -1.09
227.1434 C16H19O+ 1 227.143 1.47
239.1424 C17H19O+ 1 239.143 -2.56
241.1584 C17H21O+ 1 241.1587 -1.07
253.1583 C18H21O+ 1 253.1587 -1.71
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
67.054 4901.5 75
69.0332 1952.3 30
69.0696 3306 51
77.0383 1495.3 23
79.054 9717.5 150
81.0697 12986.8 201
83.0489 8418.3 130
91.054 13506.2 209
93.0697 16575.9 256
95.0491 2447.7 37
95.0853 9606.7 148
97.0646 39566 613
99.044 3731.3 57
105.0697 28442 440
107.049 4074.7 63
107.0853 13423 208
109.0646 24739 383
117.0696 10799.4 167
119.0853 34997.1 542
121.0646 64442.1 999
121.1009 3305.3 51
123.0802 21727 336
128.0618 4290.8 66
129.0696 11450.2 177
130.0775 1671.9 25
131.0853 21420 332
133.0646 4996.8 77
133.101 11292 175
135.0802 9286.4 143
141.0695 7792.3 120
142.0775 5510.5 85
143.0852 24866.6 385
144.0934 1979.8 30
145.0648 3439.8 53
145.1009 25589.2 396
147.0804 8420.5 130
147.1165 10160.9 157
149.0958 4349.1 67
154.0772 4349.7 67
155.0852 12749 197
156.0932 3393.9 52
157.1009 20270.1 314
159.0801 6423.1 99
159.1165 15694.1 243
161.0959 7097 110
163.1114 20176.5 312
165.0695 3014.4 46
166.0771 1540.4 23
167.0851 6497.2 100
168.0928 3286.5 50
169.1009 16153.4 250
171.0804 4511 69
171.1165 10244.4 158
173.0958 8496.9 131
173.1323 3086.1 47
174.1045 1180.9 18
175.1117 5485.9 85
179.0851 2969.9 46
180.0927 2490.1 38
181.1008 7598.9 117
182.1085 2335.8 36
183.1165 13456.7 208
185.0957 4946.7 76
185.1324 7630.1 118
187.111 5103.9 79
189.1266 2477.8 38
192.093 2109.5 32
193.101 4047.9 62
194.109 2748.1 42
195.1165 7999.4 124
197.0953 3312.1 51
197.1323 6318.8 97
199.1112 4090.9 63
199.1478 3907.2 60
201.127 2229.3 34
205.1005 1997.4 30
206.1094 1799.9 27
207.1168 4323.4 67
208.1239 2151.9 33
209.1319 5038.6 78
211.1113 3621.9 56
211.1479 2523.6 39
213.1271 6919.9 107
219.1166 1628.2 25
221.1319 3439.5 53
223.1125 1440.6 22
223.148 4599.9 71
225.1276 2625.1 40
226.135 4169 64
227.1434 2506.1 38
239.1424 2591.8 40
241.1584 4069.7 63
253.1583 4880.8 75
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