ACCESSION: MSBNK-LCSB-LU057305
RECORD_TITLE: Prednisone; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 573
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8041
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8039
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Prednisone
CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H26O5
CH$EXACT_MASS: 358.1780
CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO
CH$IUPAC: InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
CH$LINK: CAS
53-03-2
CH$LINK: CHEBI
8382
CH$LINK: KEGG
C07370
CH$LINK: LIPIDMAPS
LMST02030180
CH$LINK: PUBCHEM
CID:5865
CH$LINK: INCHIKEY
XOFYZVNMUHMLCC-ZPOLXVRWSA-N
CH$LINK: CHEMSPIDER
5656
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.437 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 359.1853
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5315915.84375
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-05fv-2920000000-bd899af8152383c9319b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 1.46
53.0386 C4H5+ 1 53.0386 0.07
55.0179 C3H3O+ 1 55.0178 0.46
55.0542 C4H7+ 1 55.0542 0.38
57.0335 C3H5O+ 1 57.0335 0.42
65.0385 C5H5+ 1 65.0386 -1.08
67.0542 C5H7+ 1 67.0542 -0.36
69.0335 C4H5O+ 1 69.0335 -0.32
69.0699 C5H9+ 1 69.0699 0.34
71.0491 C4H7O+ 1 71.0491 -0.25
77.0386 C6H5+ 1 77.0386 0.16
79.0542 C6H7+ 1 79.0542 -0.3
81.0336 C5H5O+ 1 81.0335 1.25
81.0699 C6H9+ 1 81.0699 0.02
83.0492 C5H7O+ 1 83.0491 0.86
91.0543 C7H7+ 1 91.0542 0.35
93.0699 C7H9+ 1 93.0699 0.39
95.0491 C6H7O+ 1 95.0491 0.02
95.0855 C7H11+ 1 95.0855 -0.15
97.0648 C6H9O+ 1 97.0648 0.46
99.0442 C5H7O2+ 1 99.0441 1.67
103.0542 C8H7+ 1 103.0542 -0.67
104.0618 C8H8+ 1 104.0621 -2.1
105.0699 C8H9+ 1 105.0699 0.43
107.0492 C7H7O+ 1 107.0491 0.57
107.0856 C8H11+ 1 107.0855 0.42
109.0648 C7H9O+ 1 109.0648 0.14
111.0443 C6H7O2+ 1 111.0441 1.8
111.0806 C7H11O+ 1 111.0804 1.17
115.0543 C9H7+ 1 115.0542 0.38
116.062 C9H8+ 1 116.0621 -0.31
117.0699 C9H9+ 1 117.0699 0.45
119.0856 C9H11+ 1 119.0855 0.57
121.0648 C8H9O+ 1 121.0648 0.01
123.0806 C8H11O+ 1 123.0804 1.56
128.062 C10H8+ 1 128.0621 -0.05
129.0699 C10H9+ 1 129.0699 0.09
130.0778 C10H10+ 1 130.0777 1.05
131.0492 C9H7O+ 1 131.0491 0.54
131.0856 C10H11+ 1 131.0855 0.83
132.057 C9H8O+ 1 132.057 -0.02
133.0651 C9H9O+ 1 133.0648 2.07
133.1013 C10H13+ 1 133.1012 0.74
135.0804 C9H11O+ 1 135.0804 0.05
141.0699 C11H9+ 1 141.0699 0.09
142.0776 C11H10+ 1 142.0777 -0.43
143.0855 C11H11+ 1 143.0855 0.02
144.0571 C10H8O+ 1 144.057 0.62
145.0648 C10H9O+ 1 145.0648 0.32
145.1011 C11H13+ 1 145.1012 -0.26
146.0726 C10H10O+ 1 146.0726 -0.29
147.0805 C10H11O+ 1 147.0804 0.15
152.0619 C12H8+ 1 152.0621 -0.93
153.0699 C12H9+ 1 153.0699 -0.11
154.0777 C12H10+ 1 154.0777 0.11
155.0855 C12H11+ 1 155.0855 -0.06
157.0649 C11H9O+ 1 157.0648 0.62
157.1016 C12H13+ 1 157.1012 2.6
158.0727 C11H10O+ 1 158.0726 0.54
159.0805 C11H11O+ 1 159.0804 0.46
160.0885 C11H12O+ 1 160.0883 1.33
161.0962 C11H13O+ 1 161.0961 0.49
163.0752 C10H11O2+ 1 163.0754 -0.83
165.07 C13H9+ 1 165.0699 0.68
166.0779 C13H10+ 1 166.0777 1.33
167.0856 C13H11+ 1 167.0855 0.61
168.0571 C12H8O+ 1 168.057 1.04
168.0936 C13H12+ 1 168.0934 1.63
169.0648 C12H9O+ 1 169.0648 0.15
169.1012 C13H13+ 1 169.1012 0.28
170.0727 C12H10O+ 1 170.0726 0.26
171.0804 C12H11O+ 1 171.0804 0
172.0881 C12H12O+ 1 172.0883 -0.69
173.0962 C12H13O+ 1 173.0961 0.39
177.07 C14H9+ 1 177.0699 0.47
178.0778 C14H10+ 1 178.0777 0.65
179.0856 C14H11+ 1 179.0855 0.67
180.0936 C14H12+ 1 180.0934 1.1
181.0647 C13H9O+ 1 181.0648 -0.27
181.101 C14H13+ 1 181.1012 -0.74
182.0726 C13H10O+ 1 182.0726 0
183.0806 C13H11O+ 1 183.0804 0.68
184.0881 C13H12O+ 1 184.0883 -0.96
185.0962 C13H13O+ 1 185.0961 0.8
187.0754 C12H11O2+ 1 187.0754 0.14
187.1119 C13H15O+ 1 187.1117 1.07
189.0697 C15H9+ 1 189.0699 -0.73
190.0781 C15H10+ 1 190.0777 1.94
191.0856 C15H11+ 1 191.0855 0.6
192.0937 C15H12+ 1 192.0934 1.57
193.1012 C15H13+ 1 193.1012 0.01
194.0728 C14H10O+ 1 194.0726 0.78
194.1095 C15H14+ 1 194.109 2.39
195.0805 C14H11O+ 1 195.0804 0.1
195.1169 C15H15+ 1 195.1168 0.6
196.0883 C14H12O+ 1 196.0883 0.28
197.0962 C14H13O+ 1 197.0961 0.45
198.1035 C14H14O+ 1 198.1039 -2.22
199.1116 C14H15O+ 1 199.1117 -0.96
202.078 C16H10+ 1 202.0777 1.65
203.0859 C16H11+ 1 203.0855 1.67
204.0934 C16H12+ 1 204.0934 0.26
205.0652 C15H9O+ 1 205.0648 1.89
205.1013 C16H13+ 1 205.1012 0.81
206.0726 C15H10O+ 1 206.0726 0.06
206.1092 C16H14+ 1 206.109 0.76
207.0806 C15H11O+ 1 207.0804 0.75
207.117 C16H15+ 1 207.1168 1
208.0884 C15H12O+ 1 208.0883 0.4
209.0962 C15H13O+ 1 209.0961 0.57
210.1042 C15H14O+ 1 210.1039 1.54
211.1114 C15H15O+ 1 211.1117 -1.47
212.1199 C15H16O+ 1 212.1196 1.51
215.0853 C17H11+ 1 215.0855 -0.89
215.1072 C14H15O2+ 1 215.1067 2.68
216.0937 C17H12+ 1 216.0934 1.47
217.1012 C17H13+ 1 217.1012 0.16
218.0727 C16H10O+ 1 218.0726 0.36
219.0805 C16H11O+ 1 219.0804 0.18
219.1172 C17H15+ 1 219.1168 1.74
220.0886 C16H12O+ 1 220.0883 1.39
221.0961 C16H13O+ 1 221.0961 0.03
221.133 C17H17+ 1 221.1325 2.4
222.104 C16H14O+ 1 222.1039 0.53
223.1119 C16H15O+ 1 223.1117 0.56
224.0828 C15H12O2+ 1 224.0832 -1.49
224.1204 C16H16O+ 1 224.1196 3.65
225.0914 C15H13O2+ 1 225.091 1.8
225.128 C16H17O+ 1 225.1274 2.84
227.086 C18H11+ 1 227.0855 1.88
228.0938 C18H12+ 1 228.0934 2.04
229.1013 C18H13+ 1 229.1012 0.39
230.1093 C18H14+ 1 230.109 1.14
231.0807 C17H11O+ 1 231.0804 1
231.1169 C18H15+ 1 231.1168 0.31
232.0882 C17H12O+ 1 232.0883 -0.42
233.0959 C17H13O+ 1 233.0961 -0.85
234.104 C17H14O+ 1 234.1039 0.35
235.1118 C17H15O+ 1 235.1117 0.24
236.1203 C17H16O+ 1 236.1196 2.92
237.1275 C17H17O+ 1 237.1274 0.48
238.0989 C16H14O2+ 1 238.0988 0.48
238.1353 C17H18O+ 1 238.1352 0.51
243.1174 C19H15+ 1 243.1168 2.26
244.0881 C18H12O+ 1 244.0883 -0.88
245.0961 C18H13O+ 1 245.0961 -0.17
246.1044 C18H14O+ 1 246.1039 2.03
247.1114 C18H15O+ 1 247.1117 -1.42
248.1199 C18H16O+ 1 248.1196 1.26
249.1274 C18H17O+ 1 249.1274 0.17
250.1352 C18H18O+ 1 250.1352 -0.11
257.0963 C19H13O+ 1 257.0961 0.62
259.1123 C19H15O+ 1 259.1117 2.19
261.1281 C19H17O+ 1 261.1274 2.68
263.1437 C19H19O+ 1 263.143 2.36
PK$NUM_PEAK: 155
PK$PEAK: m/z int. rel.int.
53.0023 3075.3 15
53.0386 21314.3 107
55.0179 20091 101
55.0542 27418.4 138
57.0335 7277.5 36
65.0385 18635.2 93
67.0542 60182.3 303
69.0335 25183.1 126
69.0699 8558.5 43
71.0491 7960.2 40
77.0386 3528.7 17
79.0542 91847.4 463
81.0336 6539.9 32
81.0699 51356.7 258
83.0492 9473.4 47
91.0543 198131.3 999
93.0699 71495.6 360
95.0491 73676.8 371
95.0855 51760.9 260
97.0648 8406.4 42
99.0442 3687.1 18
103.0542 14757.7 74
104.0618 2630.4 13
105.0699 79792.2 402
107.0492 23906.9 120
107.0856 31661.1 159
109.0648 30705.6 154
111.0443 3482.6 17
111.0806 6660.1 33
115.0543 43295.9 218
116.062 12365.3 62
117.0699 41126.5 207
119.0856 87781.3 442
121.0648 116157.3 585
123.0806 6980.3 35
128.062 42095.5 212
129.0699 36875.2 185
130.0778 10101.1 50
131.0492 16605.2 83
131.0856 44885.4 226
132.057 41326 208
133.0651 6995.3 35
133.1013 8753.3 44
135.0804 25494.7 128
141.0699 54551.1 275
142.0776 13911.7 70
143.0855 21632.3 109
144.0571 41661.1 210
145.0648 85491.8 431
145.1011 12677.7 63
146.0726 44762.9 225
147.0805 170378.7 859
152.0619 11181.2 56
153.0699 25201.4 127
154.0777 9605.2 48
155.0855 22266 112
157.0649 20881.5 105
157.1016 4816.1 24
158.0727 79909.8 402
159.0805 84601.4 426
160.0885 6887.7 34
161.0962 14131.5 71
163.0752 5191.1 26
165.07 32998.7 166
166.0779 14759.9 74
167.0856 19867.2 100
168.0571 10154.5 51
168.0936 4041.1 20
169.0648 36263.2 182
169.1012 8188.8 41
170.0727 13780.4 69
171.0804 168447.8 849
172.0881 11275.6 56
173.0962 41755.6 210
177.07 3659.7 18
178.0778 31382.2 158
179.0856 64234.4 323
180.0936 6921.6 34
181.0647 43277.5 218
181.101 10766.2 54
182.0726 32912.5 165
183.0806 28045.9 141
184.0881 13007 65
185.0962 13716.9 69
187.0754 6017 30
187.1119 5127.1 25
189.0697 9989.9 50
190.0781 12000.8 60
191.0856 18660.5 94
192.0937 12954.8 65
193.1012 19525.8 98
194.0728 26926.6 135
194.1095 6803.4 34
195.0805 56080.2 282
195.1169 3021.3 15
196.0883 30042.2 151
197.0962 32585.5 164
198.1035 3157.4 15
199.1116 4609.7 23
202.078 8913 44
203.0859 15616.3 78
204.0934 10140.7 51
205.0652 7081.9 35
205.1013 18315.4 92
206.0726 9771.7 49
206.1092 3896.8 19
207.0806 47733.4 240
207.117 6775.3 34
208.0884 46498 234
209.0962 38041.8 191
210.1042 17686.9 89
211.1114 16376.6 82
212.1199 6147.7 30
215.0853 17389.9 87
215.1072 3079.9 15
216.0937 7265.5 36
217.1012 10701.2 53
218.0727 5734.9 28
219.0805 25301.1 127
219.1172 6969.1 35
220.0886 15956.6 80
221.0961 45406.2 228
221.133 2335.1 11
222.104 60738.4 306
223.1119 19942.2 100
224.0828 3598.1 18
224.1204 3470 17
225.0914 4521.6 22
225.128 3832.6 19
227.086 3939.5 19
228.0938 4549.6 22
229.1013 9534 48
230.1093 5379.8 27
231.0807 15154.2 76
231.1169 5035.6 25
232.0882 16050.1 80
233.0959 24519.7 123
234.104 23102.5 116
235.1118 15373 77
236.1203 4460.6 22
237.1275 11633.5 58
238.0989 5569 28
238.1353 3823.4 19
243.1174 3109.3 15
244.0881 3126.8 15
245.0961 17326.7 87
246.1044 6101.4 30
247.1114 21650.8 109
248.1199 9500.8 47
249.1274 16537.3 83
250.1352 3878.3 19
257.0963 3739.3 18
259.1123 6251.9 31
261.1281 3057.3 15
263.1437 2906.9 14
//
