ACCESSION: MSBNK-LCSB-LU057306
RECORD_TITLE: Prednisone; LC-ESI-QFT; MS2; CE: 90; 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 8001
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7998
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 5318111.625
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: splash10-00bd-3920000000-aade8a644ac0165289c1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 1.96
53.0386 C4H5+ 1 53.0386 1.15
55.0179 C3H3O+ 1 55.0178 0.53
55.0543 C4H7+ 1 55.0542 1.07
57.0336 C3H5O+ 1 57.0335 1.36
65.0386 C5H5+ 1 65.0386 0.57
67.0542 C5H7+ 1 67.0542 0.09
69.0335 C4H5O+ 1 69.0335 0.23
69.0698 C5H9+ 1 69.0699 -0.44
71.0491 C4H7O+ 1 71.0491 -0.47
77.0387 C6H5+ 1 77.0386 0.95
79.0543 C6H7+ 1 79.0542 0.37
81.0336 C5H5O+ 1 81.0335 1.72
81.0699 C6H9+ 1 81.0699 0.68
83.049 C5H7O+ 1 83.0491 -1.16
91.0543 C7H7+ 1 91.0542 0.69
93.07 C7H9+ 1 93.0699 1.04
95.0492 C6H7O+ 1 95.0491 0.67
95.0856 C7H11+ 1 95.0855 0.41
97.0649 C6H9O+ 1 97.0648 0.7
103.0543 C8H7+ 1 103.0542 0.59
104.0621 C8H8+ 1 104.0621 0.47
105.0699 C8H9+ 1 105.0699 0.5
107.0492 C7H7O+ 1 107.0491 0.22
107.0856 C8H11+ 1 107.0855 0.28
109.0649 C7H9O+ 1 109.0648 0.77
115.0543 C9H7+ 1 115.0542 0.38
116.0621 C9H8+ 1 116.0621 0.61
117.07 C9H9+ 1 117.0699 0.84
119.0856 C9H11+ 1 119.0855 0.96
121.0648 C8H9O+ 1 121.0648 0.45
128.0621 C10H8+ 1 128.0621 0.54
129.0699 C10H9+ 1 129.0699 0.33
130.0777 C10H10+ 1 130.0777 -0.13
131.0493 C9H7O+ 1 131.0491 1.24
131.0857 C10H11+ 1 131.0855 0.94
132.057 C9H8O+ 1 132.057 0.33
133.0651 C9H9O+ 1 133.0648 2.41
133.1013 C10H13+ 1 133.1012 1.2
135.0805 C9H11O+ 1 135.0804 0.28
141.0699 C11H9+ 1 141.0699 0.41
142.0778 C11H10+ 1 142.0777 0.43
143.0855 C11H11+ 1 143.0855 0.02
144.0571 C10H8O+ 1 144.057 0.62
145.0649 C10H9O+ 1 145.0648 0.74
145.1013 C11H13+ 1 145.1012 0.58
146.0727 C10H10O+ 1 146.0726 0.23
147.0805 C10H11O+ 1 147.0804 0.25
152.0621 C12H8+ 1 152.0621 0.37
153.07 C12H9+ 1 153.0699 0.59
154.0779 C12H10+ 1 154.0777 1
155.0856 C12H11+ 1 155.0855 0.33
156.094 C12H12+ 1 156.0934 4.26
157.0649 C11H9O+ 1 157.0648 0.81
157.1011 C12H13+ 1 157.1012 -0.8
158.0728 C11H10O+ 1 158.0726 0.92
159.0806 C11H11O+ 1 159.0804 1.03
160.0889 C11H12O+ 1 160.0883 3.72
161.0959 C11H13O+ 1 161.0961 -1.31
165.07 C13H9+ 1 165.0699 0.95
166.0778 C13H10+ 1 166.0777 0.32
167.0857 C13H11+ 1 167.0855 0.8
168.0572 C12H8O+ 1 168.057 1.31
168.0932 C13H12+ 1 168.0934 -1.19
169.0649 C12H9O+ 1 169.0648 0.51
169.1015 C13H13+ 1 169.1012 1.9
170.0728 C12H10O+ 1 170.0726 1.06
171.0805 C12H11O+ 1 171.0804 0.54
172.0885 C12H12O+ 1 172.0883 1.35
173.0962 C12H13O+ 1 173.0961 0.65
177.0698 C14H9+ 1 177.0699 -0.56
178.0778 C14H10+ 1 178.0777 0.83
179.0857 C14H11+ 1 179.0855 0.84
180.0933 C14H12+ 1 180.0934 -0.25
181.0649 C13H9O+ 1 181.0648 0.66
181.1013 C14H13+ 1 181.1012 0.44
182.0727 C13H10O+ 1 182.0726 0.59
183.0806 C13H11O+ 1 183.0804 0.6
184.0885 C13H12O+ 1 184.0883 1.36
185.0965 C13H13O+ 1 185.0961 2.12
189.07 C15H9+ 1 189.0699 0.72
190.0779 C15H10+ 1 190.0777 1.06
191.0855 C15H11+ 1 191.0855 0.04
192.0934 C15H12+ 1 192.0934 0.38
193.1011 C15H13+ 1 193.1012 -0.31
194.0728 C14H10O+ 1 194.0726 1.02
194.109 C15H14+ 1 194.109 -0.13
195.0806 C14H11O+ 1 195.0804 0.88
196.0884 C14H12O+ 1 196.0883 0.67
197.0963 C14H13O+ 1 197.0961 1
202.0778 C16H10+ 1 202.0777 0.29
203.0857 C16H11+ 1 203.0855 0.99
204.0937 C16H12+ 1 204.0934 1.61
205.0649 C15H9O+ 1 205.0648 0.63
205.1014 C16H13+ 1 205.1012 0.96
206.0726 C15H10O+ 1 206.0726 -0.31
206.1096 C16H14+ 1 206.109 2.76
207.0806 C15H11O+ 1 207.0804 0.89
207.1171 C16H15+ 1 207.1168 1.52
208.0884 C15H12O+ 1 208.0883 0.7
209.0962 C15H13O+ 1 209.0961 0.57
210.1045 C15H14O+ 1 210.1039 2.56
211.1124 C15H15O+ 1 211.1117 3.08
215.0856 C17H11+ 1 215.0855 0.17
216.0929 C17H12+ 1 216.0934 -1.99
217.1013 C17H13+ 1 217.1012 0.44
218.0725 C16H10O+ 1 218.0726 -0.55
219.0805 C16H11O+ 1 219.0804 0.39
219.1175 C17H15+ 1 219.1168 3.07
220.0886 C16H12O+ 1 220.0883 1.39
221.0963 C16H13O+ 1 221.0961 0.85
222.1039 C16H14O+ 1 222.1039 -0.15
223.1121 C16H15O+ 1 223.1117 1.58
227.0856 C18H11+ 1 227.0855 0.34
228.0938 C18H12+ 1 228.0934 2.1
229.1013 C18H13+ 1 229.1012 0.72
231.0806 C17H11O+ 1 231.0804 0.67
231.1171 C18H15+ 1 231.1168 1.16
232.0886 C17H12O+ 1 232.0883 1.62
233.0964 C17H13O+ 1 233.0961 1.11
234.104 C17H14O+ 1 234.1039 0.22
235.1122 C17H15O+ 1 235.1117 1.87
238.0993 C16H14O2+ 1 238.0988 2.14
244.0888 C18H12O+ 1 244.0883 2.12
245.0961 C18H13O+ 1 245.0961 0.08
246.1042 C18H14O+ 1 246.1039 1.04
247.1124 C18H15O+ 1 247.1117 2.54
248.12 C18H16O+ 1 248.1196 1.93
249.1273 C18H17O+ 1 249.1274 -0.44
257.0968 C19H13O+ 1 257.0961 2.64
259.111 C19H15O+ 1 259.1117 -2.87
PK$NUM_PEAK: 131
PK$PEAK: m/z int. rel.int.
53.0023 8072.1 29
53.0386 37927.6 139
55.0179 20005.5 73
55.0543 34538 127
57.0336 5653.7 20
65.0386 34152.9 126
67.0542 71109.6 262
69.0335 16519.1 60
69.0698 5505 20
71.0491 3604 13
77.0387 8517.8 31
79.0543 100355.6 370
81.0336 9064.9 33
81.0699 45415.1 167
83.049 5296.7 19
91.0543 270663.3 999
93.07 51674.9 190
95.0492 92396.9 341
95.0856 28402.3 104
97.0649 4773.5 17
103.0543 28049.9 103
104.0621 6357.5 23
105.0699 78699.9 290
107.0492 33109.3 122
107.0856 14524.1 53
109.0649 15618.4 57
115.0543 95232.1 351
116.0621 30766 113
117.07 52273 192
119.0856 73561 271
121.0648 96178 354
128.0621 97177.3 358
129.0699 56683.3 209
130.0777 20145 74
131.0493 35499.3 131
131.0857 28688.2 105
132.057 59838.1 220
133.0651 4118 15
133.1013 5280.5 19
135.0805 10754.9 39
141.0699 77154.8 284
142.0778 14931.2 55
143.0855 16709.7 61
144.0571 65331.3 241
145.0649 86577.4 319
145.1013 6921.8 25
146.0727 33647.1 124
147.0805 69803.5 257
152.0621 33012.7 121
153.07 41383.8 152
154.0779 16324.9 60
155.0856 18564.1 68
156.094 4321.7 15
157.0649 29351.3 108
157.1011 2562.9 9
158.0728 66948.5 247
159.0806 43034.7 158
160.0889 2674.6 9
161.0959 3951.9 14
165.07 75506.9 278
166.0778 21160.7 78
167.0857 22874 84
168.0572 19396.2 71
168.0932 3207.3 11
169.0649 48082.4 177
169.1015 3535.7 13
170.0728 8272.6 30
171.0805 88917.4 328
172.0885 6196.2 22
173.0962 10548.9 38
177.0698 10920.2 40
178.0778 52987.5 195
179.0857 80381.9 296
180.0933 10404.4 38
181.0649 76828.7 283
181.1013 12357.7 45
182.0727 31260 115
183.0806 25925.6 95
184.0885 9901.9 36
185.0965 8507.9 31
189.07 23558.8 86
190.0779 20100.9 74
191.0855 31168.6 115
192.0934 12851.6 47
193.1011 20966.7 77
194.0728 31562.4 116
194.109 3569.6 13
195.0806 52991.2 195
196.0884 19291.3 71
197.0963 15191.7 56
202.0778 24080.7 88
203.0857 23470.5 86
204.0937 10790.7 39
205.0649 15667.1 57
205.1014 18484.3 68
206.0726 11524.3 42
206.1096 2484.3 9
207.0806 57050.8 210
207.1171 4132.4 15
208.0884 32574.7 120
209.0962 24425 90
210.1045 6295.2 23
211.1124 4073 15
215.0856 26183.5 96
216.0929 9941.9 36
217.1013 10298.2 38
218.0725 12630.8 46
219.0805 29903.6 110
219.1175 2242.7 8
220.0886 12117.7 44
221.0963 39436 145
222.1039 23173.8 85
223.1121 8699.6 32
227.0856 3731.4 13
228.0938 8024 29
229.1013 12245.2 45
231.0806 23207.3 85
231.1171 2552.2 9
232.0886 17800.8 65
233.0964 20178.1 74
234.104 14422.7 53
235.1122 4606.1 17
238.0993 2559.8 9
244.0888 5983 22
245.0961 11484.7 42
246.1042 3155.5 11
247.1124 7790.3 28
248.12 3308.4 12
249.1273 3193.2 11
257.0968 3321.5 12
259.111 2843.2 10
//
