ACCESSION: MSBNK-LCSB-LU057302
RECORD_TITLE: Prednisone; LC-ESI-QFT; MS2; CE: 30; 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 8093
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8092
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 4583129.75
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: splash10-00kb-1791000000-14b434b73dfd188b3d6f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -1.77
57.0334 C3H5O+ 1 57.0335 -1.65
69.0334 C4H5O+ 1 69.0335 -0.65
69.0698 C5H9+ 1 69.0699 -1.65
71.0492 C4H7O+ 1 71.0491 1.14
73.0647 C4H9O+ 1 73.0648 -1.84
79.0541 C6H7+ 1 79.0542 -1.27
81.0333 C5H5O+ 1 81.0335 -2.23
81.0699 C6H9+ 1 81.0699 -0.17
83.049 C5H7O+ 1 83.0491 -1.9
85.0646 C5H9O+ 1 85.0648 -2.05
91.0543 C7H7+ 1 91.0542 0.85
93.0699 C7H9+ 1 93.0699 0.3
95.0491 C6H7O+ 1 95.0491 -0.14
95.0856 C7H11+ 1 95.0855 0.25
97.0648 C6H9O+ 1 97.0648 0.54
99.044 C5H7O2+ 1 99.0441 -0.87
101.0598 C5H9O2+ 1 101.0597 0.49
105.0698 C8H9+ 1 105.0699 -0.59
107.0491 C7H7O+ 1 107.0491 -0.35
107.0855 C8H11+ 1 107.0855 0.07
109.0648 C7H9O+ 1 109.0648 -0.07
109.1011 C8H13+ 1 109.1012 -0.49
111.044 C6H7O2+ 1 111.0441 -0.4
111.0804 C7H11O+ 1 111.0804 -0.13
117.0699 C9H9+ 1 117.0699 -0.21
119.0856 C9H11+ 1 119.0855 0.25
121.0647 C8H9O+ 1 121.0648 -0.37
123.0803 C8H11O+ 1 123.0804 -1.1
125.0599 C7H9O2+ 1 125.0597 1.36
125.0959 C8H13O+ 1 125.0961 -1.27
129.0703 C10H9+ 1 129.0699 3.04
131.0855 C10H11+ 1 131.0855 0.01
133.0646 C9H9O+ 1 133.0648 -1.14
133.101 C10H13+ 1 133.1012 -1.09
135.0804 C9H11O+ 1 135.0804 -0.52
137.0598 C8H9O2+ 1 137.0597 0.71
137.0962 C9H13O+ 1 137.0961 0.54
139.0754 C8H11O2+ 1 139.0754 0.63
145.0647 C10H9O+ 1 145.0648 -0.73
147.0804 C10H11O+ 1 147.0804 -0.27
149.0598 C9H9O2+ 1 149.0597 0.55
149.096 C10H13O+ 1 149.0961 -0.74
151.0752 C9H11O2+ 1 151.0754 -1.03
153.0911 C9H13O2+ 1 153.091 0.42
155.0706 C8H11O3+ 1 155.0703 1.89
158.0726 C11H10O+ 1 158.0726 -0.04
159.0804 C11H11O+ 1 159.0804 -0.21
160.0884 C11H12O+ 1 160.0883 0.76
161.096 C11H13O+ 1 161.0961 -0.26
163.0752 C10H11O2+ 1 163.0754 -0.83
165.091 C10H13O2+ 1 165.091 -0.04
169.1006 C13H13+ 1 169.1012 -3.33
171.0804 C12H11O+ 1 171.0804 -0.17
173.0961 C12H13O+ 1 173.0961 -0.14
175.0751 C11H11O2+ 1 175.0754 -1.63
175.1117 C12H15O+ 1 175.1117 -0.45
177.0909 C11H13O2+ 1 177.091 -0.8
179.0855 C14H11+ 1 179.0855 0.07
181.0858 C10H13O3+ 1 181.0859 -0.59
181.1006 C14H13+ 1 181.1012 -3.44
183.0804 C13H11O+ 1 183.0804 -0.07
183.1016 C10H15O3+ 1 183.1016 0.29
185.0596 C12H9O2+ 1 185.0597 -0.81
185.0961 C13H13O+ 1 185.0961 -0.11
187.0754 C12H11O2+ 1 187.0754 0.06
187.1118 C13H15O+ 1 187.1117 0.5
189.0909 C12H13O2+ 1 189.091 -0.71
195.0807 C14H11O+ 1 195.0804 1.43
197.0961 C14H13O+ 1 197.0961 0.07
199.1118 C14H15O+ 1 199.1117 0.19
201.0908 C13H13O2+ 1 201.091 -0.86
201.127 C14H17O+ 1 201.1274 -1.96
203.1067 C13H15O2+ 1 203.1067 0.41
208.0882 C15H12O+ 1 208.0883 -0.26
209.096 C15H13O+ 1 209.0961 -0.23
209.1329 C16H17+ 1 209.1325 2.14
210.1045 C15H14O+ 1 210.1039 2.56
211.1118 C15H15O+ 1 211.1117 0.41
212.1196 C15H16O+ 1 212.1196 0.14
213.0909 C14H13O2+ 1 213.091 -0.58
213.1275 C15H17O+ 1 213.1274 0.32
215.1068 C14H15O2+ 1 215.1067 0.69
219.1171 C17H15+ 1 219.1168 1.19
221.0961 C16H13O+ 1 221.0961 0.03
222.1039 C16H14O+ 1 222.1039 -0.15
223.1116 C16H15O+ 1 223.1117 -0.81
224.1197 C16H16O+ 1 224.1196 0.58
225.0911 C15H13O2+ 1 225.091 0.44
225.1275 C16H17O+ 1 225.1274 0.68
227.1062 C15H15O2+ 1 227.1067 -2.13
227.1432 C16H19O+ 1 227.143 0.86
234.104 C17H14O+ 1 234.1039 0.15
235.1116 C17H15O+ 1 235.1117 -0.54
237.1273 C17H17O+ 1 237.1274 -0.22
239.1064 C16H15O2+ 1 239.1067 -1.16
239.143 C17H19O+ 1 239.143 -0.05
241.1222 C16H17O2+ 1 241.1223 -0.28
246.1042 C18H14O+ 1 246.1039 1.16
247.1119 C18H15O+ 1 247.1117 0.56
248.1196 C18H16O+ 1 248.1196 0.33
249.1272 C18H17O+ 1 249.1274 -0.69
250.1362 C18H18O+ 1 250.1352 4.1
251.1073 C17H15O2+ 1 251.1067 2.68
251.1431 C18H19O+ 1 251.143 0.4
252.1514 C18H20O+ 1 252.1509 2.23
253.1222 C17H17O2+ 1 253.1223 -0.37
253.1585 C18H21O+ 1 253.1587 -0.77
255.1379 C17H19O2+ 1 255.138 -0.15
255.1739 C18H23O+ 1 255.1743 -1.92
258.1039 C19H14O+ 1 258.1039 -0.13
259.112 C19H15O+ 1 259.1117 0.9
259.1486 C20H19+ 1 259.1481 1.81
260.1192 C19H16O+ 1 260.1196 -1.49
261.1276 C19H17O+ 1 261.1274 0.7
262.1353 C19H18O+ 1 262.1352 0.31
263.1431 C19H19O+ 1 263.143 0.04
264.151 C19H20O+ 1 264.1509 0.35
265.1226 C18H17O2+ 1 265.1223 1.26
265.1587 C19H21O+ 1 265.1587 0.19
267.1381 C18H19O2+ 1 267.138 0.38
267.1739 C19H23O+ 1 267.1743 -1.71
272.1195 C20H16O+ 1 272.1196 -0.31
275.1425 C20H19O+ 1 275.143 -1.96
277.1223 C19H17O2+ 1 277.1223 -0.12
277.1587 C20H21O+ 1 277.1587 -0.04
279.1384 C19H19O2+ 1 279.138 1.56
280.1456 C19H20O2+ 1 280.1458 -0.77
281.1535 C19H21O2+ 1 281.1536 -0.48
283.1691 C19H23O2+ 1 283.1693 -0.44
287.1431 C21H19O+ 1 287.143 0.23
290.1302 C20H18O2+ 1 290.1301 0.26
292.1458 C20H20O2+ 1 292.1458 -0.03
293.1535 C20H21O2+ 1 293.1536 -0.48
295.1693 C20H23O2+ 1 295.1693 0.28
297.1482 C19H21O3+ 1 297.1485 -1
305.1536 C21H21O2+ 1 305.1536 -0.09
311.1638 C20H23O3+ 1 311.1642 -1.35
313.1799 C20H25O3+ 1 313.1798 0.25
323.1643 C21H23O3+ 1 323.1642 0.37
341.1749 C21H25O4+ 1 341.1747 0.59
359.1831 C21H27O5+ 1 359.1853 -6.11
PK$NUM_PEAK: 142
PK$PEAK: m/z int. rel.int.
55.0541 4498.5 18
57.0334 2155.8 8
69.0334 5361.5 21
69.0698 4559.5 18
71.0492 5148.4 20
73.0647 6513.2 26
79.0541 4900.9 19
81.0333 3033.2 12
81.0699 17588.6 70
83.049 5115.2 20
85.0646 11990.8 48
91.0543 3030.8 12
93.0699 45475.9 182
95.0491 23825.2 95
95.0856 40888.8 164
97.0648 14852 59
99.044 8454.7 33
101.0598 18699 75
105.0698 9520.1 38
107.0491 2867.6 11
107.0855 31809.1 127
109.0648 46553.7 187
109.1011 9444.4 37
111.044 3616.5 14
111.0804 21529 86
117.0699 6608.6 26
119.0856 19096.6 76
121.0647 43910.7 176
123.0803 22845.8 91
125.0599 2679.9 10
125.0959 12114 48
129.0703 2113.9 8
131.0855 5302 21
133.0646 6941.7 27
133.101 2660.4 10
135.0804 75691.6 304
137.0598 5429.7 21
137.0962 17511.5 70
139.0754 23661 95
145.0647 5920.2 23
147.0804 248468.8 999
149.0598 3555.6 14
149.096 6193.5 24
151.0752 6506.5 26
153.0911 36794.4 147
155.0706 3309.4 13
158.0726 2567.2 10
159.0804 78981.1 317
160.0884 2917.8 11
161.096 52043.1 209
163.0752 25908 104
165.091 7007.5 28
169.1006 2449.1 9
171.0804 123743.7 497
173.0961 70895.4 285
175.0751 4104.7 16
175.1117 5098.9 20
177.0909 7917.4 31
179.0855 4000.7 16
181.0858 15384.3 61
181.1006 2381 9
183.0804 7780.6 31
183.1016 18148.7 72
185.0596 7718.2 31
185.0961 22193.9 89
187.0754 50804.6 204
187.1118 38884.7 156
189.0909 14625.3 58
195.0807 11200.8 45
197.0961 98027.9 394
199.1118 54876.4 220
201.0908 4182.1 16
201.127 4331.3 17
203.1067 4183.8 16
208.0882 3244.8 13
209.096 29050.1 116
209.1329 2738.3 11
210.1045 2761.9 11
211.1118 33654.9 135
212.1196 3017.7 12
213.0909 9760.3 39
213.1275 43728.6 175
215.1068 21155.6 85
219.1171 2699.5 10
221.0961 26942.8 108
222.1039 8663.5 34
223.1116 40845.1 164
224.1197 3396.4 13
225.0911 6402.9 25
225.1275 44986.9 180
227.1062 9955.8 40
227.1432 30619.7 123
234.104 3365.8 13
235.1116 38073.7 153
237.1273 174249.1 700
239.1064 27918.5 112
239.143 50496.4 203
241.1222 11799.9 47
246.1042 5467.8 21
247.1119 9195.3 36
248.1196 7664.8 30
249.1272 39313.1 158
250.1362 2520.3 10
251.1073 2506.8 10
251.1431 23240.3 93
252.1514 2878.8 11
253.1222 62235.8 250
253.1585 24245.7 97
255.1379 74715.4 300
255.1739 3981.6 16
258.1039 2444.4 9
259.112 2534.2 10
259.1486 2803.7 11
260.1192 3298.2 13
261.1276 37089.6 149
262.1353 19653.3 79
263.1431 85336.4 343
264.151 33098 133
265.1226 8753 35
265.1587 120524.6 484
267.1381 112643.5 452
267.1739 23267.5 93
272.1195 8579.1 34
275.1425 22848.9 91
277.1223 6098 24
277.1587 97345.7 391
279.1384 14946.3 60
280.1456 5316.1 21
281.1535 39102.7 157
283.1691 14131.8 56
287.1431 29280.9 117
290.1302 3361.7 13
292.1458 7672 30
293.1535 40442.6 162
295.1693 108862.4 437
297.1482 17303.7 69
305.1536 58840.6 236
311.1638 16420.3 66
313.1799 60813.4 244
323.1643 67114.4 269
341.1749 57113.6 229
359.1831 3592.7 14
//
