ACCESSION: MSBNK-LCSB-LU057303
RECORD_TITLE: Prednisone; LC-ESI-QFT; MS2; CE: 45; 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 8089
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8086
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 4631024.75
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: splash10-006t-1960000000-ca8cdca960a2ca1a8d0a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.51
55.0178 C3H3O+ 1 55.0178 -1.14
55.0542 C4H7+ 1 55.0542 -0.94
57.0334 C3H5O+ 1 57.0335 -1.25
67.0542 C5H7+ 1 67.0542 -0.13
69.0335 C4H5O+ 1 69.0335 0.23
69.0698 C5H9+ 1 69.0699 -1.54
71.0491 C4H7O+ 1 71.0491 -1
73.0647 C4H9O+ 1 73.0648 -1.84
75.0439 C3H7O2+ 1 75.0441 -1.97
79.0542 C6H7+ 1 79.0542 -0.69
81.0335 C5H5O+ 1 81.0335 0.03
81.0698 C6H9+ 1 81.0699 -0.55
83.0492 C5H7O+ 1 83.0491 0.68
85.0648 C5H9O+ 1 85.0648 -0.07
91.0542 C7H7+ 1 91.0542 -0.49
93.0699 C7H9+ 1 93.0699 0.3
95.0491 C6H7O+ 1 95.0491 -0.14
95.0855 C7H11+ 1 95.0855 -0.47
97.0648 C6H9O+ 1 97.0648 0.38
99.0441 C5H7O2+ 1 99.0441 0.75
101.0597 C5H9O2+ 1 101.0597 -0.34
105.0698 C8H9+ 1 105.0699 -0.44
107.049 C7H7O+ 1 107.0491 -1
107.0855 C8H11+ 1 107.0855 -0.43
109.0647 C7H9O+ 1 109.0648 -0.42
109.1012 C8H13+ 1 109.1012 -0.21
111.0441 C6H7O2+ 1 111.0441 0.22
111.0804 C7H11O+ 1 111.0804 -0.48
115.0542 C9H7+ 1 115.0542 -0.15
117.0698 C9H9+ 1 117.0699 -0.27
119.0854 C9H11+ 1 119.0855 -0.65
121.0648 C8H9O+ 1 121.0648 -0.31
123.0803 C8H11O+ 1 123.0804 -0.86
125.0598 C7H9O2+ 1 125.0597 0.75
125.0961 C8H13O+ 1 125.0961 0.07
128.0621 C10H8+ 1 128.0621 0.3
129.0698 C10H9+ 1 129.0699 -0.74
131.0855 C10H11+ 1 131.0855 -0.57
133.0647 C9H9O+ 1 133.0648 -0.45
133.101 C10H13+ 1 133.1012 -0.97
135.0804 C9H11O+ 1 135.0804 -0.29
137.0597 C8H9O2+ 1 137.0597 0.26
137.096 C9H13O+ 1 137.0961 -0.58
139.0751 C8H11O2+ 1 139.0754 -1.79
141.0697 C11H9+ 1 141.0699 -1.54
143.0857 C11H11+ 1 143.0855 0.87
145.0648 C10H9O+ 1 145.0648 0.01
145.1011 C11H13+ 1 145.1012 -0.26
146.0728 C10H10O+ 1 146.0726 0.96
147.0804 C10H11O+ 1 147.0804 -0.27
149.0598 C9H9O2+ 1 149.0597 0.34
149.0962 C10H13O+ 1 149.0961 0.49
151.0754 C9H11O2+ 1 151.0754 -0.02
153.0699 C12H9+ 1 153.0699 0.39
153.0909 C9H13O2+ 1 153.091 -0.78
155.0857 C12H11+ 1 155.0855 0.82
157.065 C11H9O+ 1 157.0648 1.49
157.1009 C12H13+ 1 157.1012 -1.87
158.0726 C11H10O+ 1 158.0726 0.15
159.0804 C11H11O+ 1 159.0804 -0.12
160.0883 C11H12O+ 1 160.0883 0
161.0961 C11H13O+ 1 161.0961 -0.08
163.0753 C10H11O2+ 1 163.0754 -0.45
165.091 C10H13O2+ 1 165.091 -0.04
167.0856 C13H11+ 1 167.0855 0.34
169.0648 C12H9O+ 1 169.0648 -0.03
169.1012 C13H13+ 1 169.1012 0.19
170.0729 C12H10O+ 1 170.0726 1.87
171.0804 C12H11O+ 1 171.0804 -0.35
172.0886 C12H12O+ 1 172.0883 1.88
173.0961 C12H13O+ 1 173.0961 0.12
175.0756 C11H11O2+ 1 175.0754 1.16
175.1116 C12H15O+ 1 175.1117 -0.63
177.0911 C11H13O2+ 1 177.091 0.58
179.0855 C14H11+ 1 179.0855 -0.36
181.0647 C13H9O+ 1 181.0648 -0.27
181.101 C14H13+ 1 181.1012 -1.25
182.0727 C13H10O+ 1 182.0726 0.25
183.0805 C13H11O+ 1 183.0804 0.1
183.1016 C10H15O3+ 1 183.1016 0.37
184.0883 C13H12O+ 1 184.0883 0.03
185.0598 C12H9O2+ 1 185.0597 0.76
185.096 C13H13O+ 1 185.0961 -0.28
186.1037 C13H14O+ 1 186.1039 -1.07
187.0754 C12H11O2+ 1 187.0754 0.46
187.1117 C13H15O+ 1 187.1117 0.01
189.0907 C12H13O2+ 1 189.091 -1.76
191.0856 C15H11+ 1 191.0855 0.2
192.0933 C15H12+ 1 192.0934 -0.1
193.1011 C15H13+ 1 193.1012 -0.63
194.0726 C14H10O+ 1 194.0726 -0.08
195.0804 C14H11O+ 1 195.0804 -0.06
195.1168 C15H15+ 1 195.1168 -0.34
196.0882 C14H12O+ 1 196.0883 -0.35
197.096 C14H13O+ 1 197.0961 -0.4
198.1036 C14H14O+ 1 198.1039 -1.76
199.1117 C14H15O+ 1 199.1117 0.04
201.0912 C13H13O2+ 1 201.091 1.04
201.1268 C14H17O+ 1 201.1274 -2.72
204.0934 C16H12+ 1 204.0934 0.26
205.1009 C16H13+ 1 205.1012 -1.2
207.1168 C16H15+ 1 207.1168 -0.03
208.0885 C15H12O+ 1 208.0883 0.92
209.0961 C15H13O+ 1 209.0961 -0.08
209.1322 C16H17+ 1 209.1325 -1.22
210.1037 C15H14O+ 1 210.1039 -1.07
211.1117 C15H15O+ 1 211.1117 -0.17
212.1193 C15H16O+ 1 212.1196 -1.29
213.091 C14H13O2+ 1 213.091 0.07
213.1273 C15H17O+ 1 213.1274 -0.47
215.1067 C14H15O2+ 1 215.1067 0.19
216.094 C17H12+ 1 216.0934 3.17
219.0813 C16H11O+ 1 219.0804 4.01
219.1169 C17H15+ 1 219.1168 0.49
220.0881 C16H12O+ 1 220.0883 -0.63
221.096 C16H13O+ 1 221.0961 -0.46
221.1326 C17H17+ 1 221.1325 0.75
222.1039 C16H14O+ 1 222.1039 -0.15
223.1117 C16H15O+ 1 223.1117 -0.33
224.1191 C16H16O+ 1 224.1196 -1.87
225.0915 C15H13O2+ 1 225.091 2.07
225.1275 C16H17O+ 1 225.1274 0.27
227.1068 C15H15O2+ 1 227.1067 0.49
227.1431 C16H19O+ 1 227.143 0.39
228.0941 C18H12+ 1 228.0934 3.24
229.1019 C18H13+ 1 229.1012 3.05
230.1092 C18H14+ 1 230.109 1.08
231.0793 C17H11O+ 1 231.0804 -5.07
231.1167 C18H15+ 1 231.1168 -0.49
232.089 C17H12O+ 1 232.0883 3.19
233.0961 C17H13O+ 1 233.0961 0
234.104 C17H14O+ 1 234.1039 0.48
235.1117 C17H15O+ 1 235.1117 -0.34
236.1197 C17H16O+ 1 236.1196 0.46
237.1273 C17H17O+ 1 237.1274 -0.42
238.0988 C16H14O2+ 1 238.0988 -0.03
238.1353 C17H18O+ 1 238.1352 0.44
239.1065 C16H15O2+ 1 239.1067 -0.52
239.1428 C17H19O+ 1 239.143 -0.81
240.1144 C16H16O2+ 1 240.1145 -0.43
241.1218 C16H17O2+ 1 241.1223 -2.05
243.1168 C19H15+ 1 243.1168 0
245.096 C18H13O+ 1 245.0961 -0.23
245.1322 C19H17+ 1 245.1325 -0.95
246.1037 C18H14O+ 1 246.1039 -0.76
247.1115 C18H15O+ 1 247.1117 -1.17
247.1485 C19H19+ 1 247.1481 1.57
248.1195 C18H16O+ 1 248.1196 -0.34
249.1274 C18H17O+ 1 249.1274 -0.07
250.1356 C18H18O+ 1 250.1352 1.41
251.1063 C17H15O2+ 1 251.1067 -1.27
251.1432 C18H19O+ 1 251.143 0.76
252.1512 C18H20O+ 1 252.1509 1.32
253.1223 C17H17O2+ 1 253.1223 -0.19
253.1589 C18H21O+ 1 253.1587 0.86
255.138 C17H19O2+ 1 255.138 0.15
257.0962 C19H13O+ 1 257.0961 0.39
258.1041 C19H14O+ 1 258.1039 0.7
259.1117 C19H15O+ 1 259.1117 -0.05
259.1483 C20H19+ 1 259.1481 0.75
260.1193 C19H16O+ 1 260.1196 -0.9
261.1275 C19H17O+ 1 261.1274 0.35
262.1351 C19H18O+ 1 262.1352 -0.39
263.1428 C19H19O+ 1 263.143 -0.78
264.1509 C19H20O+ 1 264.1509 0.11
265.1222 C18H17O2+ 1 265.1223 -0.35
265.1587 C19H21O+ 1 265.1587 -0.04
267.1382 C18H19O2+ 1 267.138 1.06
267.1744 C19H23O+ 1 267.1743 0.34
272.1195 C20H16O+ 1 272.1196 -0.19
275.1431 C20H19O+ 1 275.143 0.25
277.1224 C19H17O2+ 1 277.1223 0.32
277.1582 C20H21O+ 1 277.1587 -1.69
279.1377 C19H19O2+ 1 279.138 -0.96
280.1458 C19H20O2+ 1 280.1458 0.1
281.1536 C19H21O2+ 1 281.1536 0.06
287.1433 C21H19O+ 1 287.143 0.87
290.1307 C20H18O2+ 1 290.1301 1.94
292.1464 C20H20O2+ 1 292.1458 1.96
293.1534 C20H21O2+ 1 293.1536 -0.69
295.1691 C20H23O2+ 1 295.1693 -0.65
297.1493 C19H21O3+ 1 297.1485 2.49
305.1535 C21H21O2+ 1 305.1536 -0.39
323.1631 C21H23O3+ 1 323.1642 -3.22
PK$NUM_PEAK: 185
PK$PEAK: m/z int. rel.int.
53.0386 2535.9 8
55.0178 8013.8 26
55.0542 10888.4 35
57.0334 3821.3 12
67.0542 16910.7 55
69.0335 13335.3 43
69.0698 10649.7 34
71.0491 9521.6 31
73.0647 6677.3 21
75.0439 2463.1 8
79.0542 27131.5 88
81.0335 5772.2 18
81.0698 44764.1 146
83.0492 11618.1 38
85.0648 6316 20
91.0542 26489 86
93.0699 70385.7 230
95.0491 39616 129
95.0855 62495.6 204
97.0648 18314.7 60
99.0441 10536.3 34
101.0597 5477.6 17
105.0698 34201.9 112
107.049 6475 21
107.0855 59764.4 195
109.0647 54470.9 178
109.1012 12240.1 40
111.0441 9620.8 31
111.0804 18987.8 62
115.0542 3899.9 12
117.0698 18238.5 59
119.0854 34455.9 112
121.0648 99811.1 327
123.0803 20317 66
125.0598 5951.8 19
125.0961 8003.9 26
128.0621 2647 8
129.0698 9017.2 29
131.0855 18548.4 60
133.0647 19538.1 64
133.101 6425.8 21
135.0804 80280.5 263
137.0597 6234.1 20
137.096 8939.9 29
139.0751 11530.2 37
141.0697 6504.2 21
143.0857 7268.9 23
145.0648 30616.5 100
145.1011 6032.4 19
146.0728 7514.4 24
147.0804 304887.1 999
149.0598 3076.3 10
149.0962 7594.4 24
151.0754 4653 15
153.0699 4739.5 15
153.0909 10860.8 35
155.0857 7039.4 23
157.065 4833.2 15
157.1009 3092.4 10
158.0726 10249.2 33
159.0804 132115.7 432
160.0883 6292.8 20
161.0961 50889.7 166
163.0753 20547.3 67
165.091 3232.9 10
167.0856 4501.7 14
169.0648 4356 14
169.1012 9160.6 30
170.0729 3113.8 10
171.0804 194428.2 637
172.0886 2500.8 8
173.0961 101572.7 332
175.0756 4604.2 15
175.1116 4501.2 14
177.0911 5856.8 19
179.0855 21341.5 69
181.0647 6015.8 19
181.101 10257.8 33
182.0727 6606.9 21
183.0805 35401.9 115
183.1016 2589.4 8
184.0883 5028.7 16
185.0598 5652.8 18
185.096 39590 129
186.1037 6843.6 22
187.0754 39716.8 130
187.1117 41356.4 135
189.0907 14032.8 45
191.0856 3105.1 10
192.0933 3062.3 10
193.1011 6493.4 21
194.0726 3726.9 12
195.0804 20306.2 66
195.1168 4894.2 16
196.0882 12133.7 39
197.096 78020.2 255
198.1036 4695.8 15
199.1117 51287.5 168
201.0912 2765.3 9
201.1268 3418.5 11
204.0934 4333.6 14
205.1009 6261 20
207.1168 7877.8 25
208.0885 19805.2 64
209.0961 51406.1 168
209.1322 9854.6 32
210.1037 15747.9 51
211.1117 45518.6 149
212.1193 19421.4 63
213.091 7910.9 25
213.1273 23258.9 76
215.1067 7972.1 26
216.094 2429.5 7
219.0813 2412 7
219.1169 12521.7 41
220.0881 5674.8 18
221.096 34566.4 113
221.1326 4109.1 13
222.1039 61120 200
223.1117 51481.9 168
224.1191 13297.6 43
225.0915 4332.2 14
225.1275 42593.4 139
227.1068 7949.2 26
227.1431 36479.1 119
228.0941 2302.4 7
229.1019 2737.3 8
230.1092 2546.6 8
231.0793 2364 7
231.1167 3578.8 11
232.089 3098 10
233.0961 11582.5 37
234.104 19051.4 62
235.1117 41657.7 136
236.1197 9310.5 30
237.1273 115889.7 379
238.0988 7645.6 25
238.1353 9538.2 31
239.1065 16179.1 53
239.1428 41138.1 134
240.1144 4183.9 13
241.1218 4222.9 13
243.1168 3600.5 11
245.096 4447.5 14
245.1322 3508.5 11
246.1037 20650 67
247.1115 12747.8 41
247.1485 4920.2 16
248.1195 28648.1 93
249.1274 56896.1 186
250.1356 5646.9 18
251.1063 3260.4 10
251.1432 20132.7 65
252.1512 4969.8 16
253.1223 32184.3 105
253.1589 11204.6 36
255.138 21794 71
257.0962 3073.7 10
258.1041 3316.7 10
259.1117 3985.9 13
259.1483 2805.3 9
260.1193 8304.4 27
261.1275 14294.7 46
262.1351 23860.9 78
263.1428 45329.9 148
264.1509 19472.2 63
265.1222 3112.7 10
265.1587 56403.3 184
267.1382 18647.6 61
267.1744 5244.9 17
272.1195 14602.2 47
275.1431 8718.9 28
277.1224 5176 16
277.1582 24750.3 81
279.1377 4193.8 13
280.1458 4022 13
281.1536 6797.8 22
287.1433 9226.5 30
290.1307 4760 15
292.1464 12352.7 40
293.1534 11381 37
295.1691 10008.4 32
297.1493 4937.2 16
305.1535 4803.6 15
323.1631 4293.2 14
//
