ACCESSION: MSBNK-LCSB-LU057304
RECORD_TITLE: Prednisone; LC-ESI-QFT; MS2; CE: 60; 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 8045
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8040
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 4972889
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: splash10-00dj-2930000000-10f750d8663308de9b29
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.51
55.0179 C3H3O+ 1 55.0178 1.71
55.0543 C4H7+ 1 55.0542 0.93
57.0335 C3H5O+ 1 57.0335 0.62
65.0386 C5H5+ 1 65.0386 -0.14
67.0542 C5H7+ 1 67.0542 0.09
69.0335 C4H5O+ 1 69.0335 -0.21
69.0698 C5H9+ 1 69.0699 -0.66
71.0492 C4H7O+ 1 71.0491 0.28
73.0648 C4H9O+ 1 73.0648 0.45
75.0441 C3H7O2+ 1 75.0441 0.37
79.0543 C6H7+ 1 79.0542 0.57
81.0334 C5H5O+ 1 81.0335 -0.54
81.0699 C6H9+ 1 81.0699 0.49
83.0493 C5H7O+ 1 83.0491 1.5
85.065 C5H9O+ 1 85.0648 2.26
91.0543 C7H7+ 1 91.0542 0.44
93.0699 C7H9+ 1 93.0699 0.71
95.0492 C6H7O+ 1 95.0491 0.59
95.0856 C7H11+ 1 95.0855 0.74
97.0649 C6H9O+ 1 97.0648 0.85
99.044 C5H7O2+ 1 99.0441 -0.64
103.0542 C8H7+ 1 103.0542 -0.52
105.0699 C8H9+ 1 105.0699 0.43
107.0491 C7H7O+ 1 107.0491 -0.14
107.0856 C8H11+ 1 107.0855 0.71
109.0649 C7H9O+ 1 109.0648 0.7
109.1013 C8H13+ 1 109.1012 1.53
111.0441 C6H7O2+ 1 111.0441 0.77
111.0804 C7H11O+ 1 111.0804 -0.34
115.0541 C9H7+ 1 115.0542 -0.81
117.07 C9H9+ 1 117.0699 0.64
119.0856 C9H11+ 1 119.0855 0.83
121.0649 C8H9O+ 1 121.0648 0.57
123.0804 C8H11O+ 1 123.0804 -0.05
125.0602 C7H9O2+ 1 125.0597 3.56
125.0962 C8H13O+ 1 125.0961 0.81
128.0622 C10H8+ 1 128.0621 0.78
129.0698 C10H9+ 1 129.0699 -0.27
130.0774 C10H10+ 1 130.0777 -2.24
131.0857 C10H11+ 1 131.0855 1.18
132.0572 C9H8O+ 1 132.057 1.49
133.065 C9H9O+ 1 133.0648 1.5
133.101 C10H13+ 1 133.1012 -1.32
135.0804 C9H11O+ 1 135.0804 0.05
137.0599 C8H9O2+ 1 137.0597 1.49
141.07 C11H9+ 1 141.0699 0.63
142.0777 C11H10+ 1 142.0777 -0.33
143.0857 C11H11+ 1 143.0855 1.08
144.057 C10H8O+ 1 144.057 0.41
145.0649 C10H9O+ 1 145.0648 0.85
145.1013 C11H13+ 1 145.1012 0.79
146.0727 C10H10O+ 1 146.0726 0.23
147.0805 C10H11O+ 1 147.0804 0.36
149.0959 C10H13O+ 1 149.0961 -1.45
152.0622 C12H8+ 1 152.0621 0.87
153.07 C12H9+ 1 153.0699 0.59
154.078 C12H10+ 1 154.0777 1.7
155.0854 C12H11+ 1 155.0855 -0.85
156.0931 C12H12+ 1 156.0934 -1.7
157.0651 C11H9O+ 1 157.0648 1.88
157.1012 C12H13+ 1 157.1012 0.17
158.0727 C11H10O+ 1 158.0726 0.73
159.0805 C11H11O+ 1 159.0804 0.65
160.0883 C11H12O+ 1 160.0883 -0.1
161.0962 C11H13O+ 1 161.0961 0.4
163.0755 C10H11O2+ 1 163.0754 1.04
165.0695 C13H9+ 1 165.0699 -2.01
166.078 C13H10+ 1 166.0777 1.61
167.0858 C13H11+ 1 167.0855 1.34
168.0568 C12H8O+ 1 168.057 -0.87
168.0938 C13H12+ 1 168.0934 2.72
169.0648 C12H9O+ 1 169.0648 0.33
169.1014 C13H13+ 1 169.1012 1.18
170.0726 C12H10O+ 1 170.0726 0.08
171.0805 C12H11O+ 1 171.0804 0.36
172.0884 C12H12O+ 1 172.0883 1
173.0962 C12H13O+ 1 173.0961 0.74
178.0776 C14H10+ 1 178.0777 -0.55
179.0856 C14H11+ 1 179.0855 0.67
180.0934 C14H12+ 1 180.0934 0
181.065 C13H9O+ 1 181.0648 1.33
181.1012 C14H13+ 1 181.1012 0.02
182.0727 C13H10O+ 1 182.0726 0.67
183.0807 C13H11O+ 1 183.0804 1.27
184.0884 C13H12O+ 1 184.0883 0.95
185.0599 C12H9O2+ 1 185.0597 1.01
185.0962 C13H13O+ 1 185.0961 0.71
186.104 C13H14O+ 1 186.1039 0.48
187.0754 C12H11O2+ 1 187.0754 0.22
187.1117 C13H15O+ 1 187.1117 -0.07
189.0908 C12H13O2+ 1 189.091 -1.11
190.0779 C15H10+ 1 190.0777 1.22
191.0858 C15H11+ 1 191.0855 1.56
192.0933 C15H12+ 1 192.0934 -0.02
193.1015 C15H13+ 1 193.1012 1.43
194.0725 C14H10O+ 1 194.0726 -0.63
194.1093 C15H14+ 1 194.109 1.45
195.0807 C14H11O+ 1 195.0804 1.19
195.1171 C15H15+ 1 195.1168 1.46
196.0885 C14H12O+ 1 196.0883 1.13
197.0962 C14H13O+ 1 197.0961 0.38
198.1041 C14H14O+ 1 198.1039 0.86
199.1119 C14H15O+ 1 199.1117 1.03
202.078 C16H10+ 1 202.0777 1.57
203.0856 C16H11+ 1 203.0855 0.24
204.0936 C16H12+ 1 204.0934 1.09
205.0653 C15H9O+ 1 205.0648 2.56
205.1015 C16H13+ 1 205.1012 1.55
206.0731 C15H10O+ 1 206.0726 2.35
206.1091 C16H14+ 1 206.109 0.39
207.0807 C15H11O+ 1 207.0804 1.34
207.1174 C16H15+ 1 207.1168 2.55
208.0884 C15H12O+ 1 208.0883 0.77
209.0962 C15H13O+ 1 209.0961 0.65
209.1329 C16H17+ 1 209.1325 1.99
210.1041 C15H14O+ 1 210.1039 0.82
211.1118 C15H15O+ 1 211.1117 0.41
212.1197 C15H16O+ 1 212.1196 0.79
213.1274 C15H17O+ 1 213.1274 -0.19
215.0855 C17H11+ 1 215.0855 -0.32
215.107 C14H15O2+ 1 215.1067 1.47
216.0941 C17H12+ 1 216.0934 3.45
217.1013 C17H13+ 1 217.1012 0.37
218.073 C16H10O+ 1 218.0726 1.69
219.0804 C16H11O+ 1 219.0804 -0.24
219.1169 C17H15+ 1 219.1168 0.28
220.0885 C16H12O+ 1 220.0883 0.9
221.0962 C16H13O+ 1 221.0961 0.44
221.1325 C17H17+ 1 221.1325 -0.01
222.104 C16H14O+ 1 222.1039 0.4
223.1119 C16H15O+ 1 223.1117 0.83
224.0836 C15H12O2+ 1 224.0832 1.71
224.1197 C16H16O+ 1 224.1196 0.79
225.0908 C15H13O2+ 1 225.091 -0.78
225.1278 C16H17O+ 1 225.1274 1.96
227.1068 C15H15O2+ 1 227.1067 0.56
227.1438 C16H19O+ 1 227.143 3.28
228.0942 C18H12+ 1 228.0934 3.64
229.1016 C18H13+ 1 229.1012 1.65
230.1094 C18H14+ 1 230.109 1.74
231.081 C17H11O+ 1 231.0804 2.52
231.117 C18H15+ 1 231.1168 0.77
232.0884 C17H12O+ 1 232.0883 0.37
233.0962 C17H13O+ 1 233.0961 0.39
234.1039 C17H14O+ 1 234.1039 -0.11
235.1121 C17H15O+ 1 235.1117 1.67
236.1194 C17H16O+ 1 236.1196 -0.83
237.1275 C17H17O+ 1 237.1274 0.42
238.0991 C16H14O2+ 1 238.0988 0.99
238.1352 C17H18O+ 1 238.1352 -0.2
239.1072 C16H15O2+ 1 239.1067 2.16
239.1427 C17H19O+ 1 239.143 -1.32
240.1154 C16H16O2+ 1 240.1145 3.89
243.1168 C19H15+ 1 243.1168 -0.31
245.0964 C18H13O+ 1 245.0961 1.08
245.1324 C19H17+ 1 245.1325 -0.32
246.1042 C18H14O+ 1 246.1039 1.22
247.1117 C18H15O+ 1 247.1117 0
247.1481 C19H19+ 1 247.1481 0.03
248.12 C18H16O+ 1 248.1196 1.81
249.1275 C18H17O+ 1 249.1274 0.6
250.1351 C18H18O+ 1 250.1352 -0.66
251.107 C17H15O2+ 1 251.1067 1.4
252.1519 C18H20O+ 1 252.1509 3.93
253.1235 C17H17O2+ 1 253.1223 4.57
257.0963 C19H13O+ 1 257.0961 0.74
259.1117 C19H15O+ 1 259.1117 -0.16
260.1197 C19H16O+ 1 260.1196 0.62
261.1272 C19H17O+ 1 261.1274 -0.7
262.1352 C19H18O+ 1 262.1352 -0.04
263.1427 C19H19O+ 1 263.143 -1.24
264.1504 C19H20O+ 1 264.1509 -1.73
265.1582 C19H21O+ 1 265.1587 -2
267.1385 C18H19O2+ 1 267.138 2.09
272.1195 C20H16O+ 1 272.1196 -0.08
275.1429 C20H19O+ 1 275.143 -0.52
292.1465 C20H20O2+ 1 292.1458 2.48
PK$NUM_PEAK: 178
PK$PEAK: m/z int. rel.int.
53.0386 11161.4 35
55.0179 15297.8 48
55.0543 28537.2 90
57.0335 5396.6 17
65.0386 5673.4 17
67.0542 41851.7 132
69.0335 23356.9 73
69.0698 10603 33
71.0492 9325.9 29
73.0648 2576.1 8
75.0441 5313.5 16
79.0543 68890 217
81.0334 6212.4 19
81.0699 62235.4 196
83.0493 12684.1 40
85.065 4715.7 14
91.0543 96830.7 306
93.0699 87433.2 276
95.0492 61003.3 192
95.0856 72538.1 229
97.0649 16266.3 51
99.044 6238.3 19
103.0542 6717.1 21
105.0699 71982.3 227
107.0491 14162.5 44
107.0856 57510.2 181
109.0649 50920.3 160
109.1013 8093.5 25
111.0441 7647.7 24
111.0804 15451.6 48
115.0541 15433.3 48
117.07 32035.8 101
119.0856 68819.9 217
121.0649 136401.4 431
123.0804 14158.4 44
125.0602 2557.8 8
125.0962 3021.9 9
128.0622 20328.3 64
129.0698 21405.5 67
130.0774 3067.2 9
131.0857 49541.6 156
132.0572 12891.1 40
133.065 16321.5 51
133.101 11975.9 37
135.0804 52029.1 164
137.0599 6392.2 20
141.07 30766.3 97
142.0777 4853.9 15
143.0857 14398.2 45
144.057 16265 51
145.0649 67512.2 213
145.1013 11536.6 36
146.0727 34027.3 107
147.0805 315985.9 999
149.0959 5068.4 16
152.0622 4333.8 13
153.07 18696.6 59
154.078 4627.8 14
155.0854 16909 53
156.0931 3256.6 10
157.0651 12561.8 39
157.1012 4887.2 15
158.0727 53445.9 168
159.0805 147764.7 467
160.0883 10210.4 32
161.0962 42016.1 132
163.0755 10988 34
165.0695 12222.4 38
166.078 10218.1 32
167.0858 21261.7 67
168.0568 2214.8 7
168.0938 2326.1 7
169.0648 18533.9 58
169.1014 14193.6 44
170.0726 9287.7 29
171.0805 238690 754
172.0884 10858 34
173.0962 94791.5 299
178.0776 12320.8 38
179.0856 56717.3 179
180.0934 7229 22
181.065 18773.8 59
181.1012 20049 63
182.0727 23523.6 74
183.0807 50357.4 159
184.0884 19677.2 62
185.0599 6695.7 21
185.0962 37758.7 119
186.104 8993.9 28
187.0754 17804.6 56
187.1117 17664.2 55
189.0908 11463.5 36
190.0779 6193.5 19
191.0858 17639.4 55
192.0933 6128.2 19
193.1015 22754.8 71
194.0725 12884.7 40
194.1093 7587.8 23
195.0807 49788.6 157
195.1171 8750.2 27
196.0885 35444.4 112
197.0962 60363.9 190
198.1041 7978 25
199.1119 20356.9 64
202.078 4806.8 15
203.0856 9519.9 30
204.0936 14073 44
205.0653 4467.9 14
205.1015 9375 29
206.0731 5285.8 16
206.1091 5870.7 18
207.0807 17912 56
207.1174 13816.6 43
208.0884 57189.9 180
209.0962 53745.4 169
209.1329 5381.1 17
210.1041 26532.6 83
211.1118 32949 104
212.1197 18859.7 59
213.1274 12679.4 40
215.0855 6540.7 20
215.107 6026 19
216.0941 3637.2 11
217.1013 8296 26
218.073 2774.6 8
219.0804 12912.7 40
219.1169 11916.5 37
220.0885 22249.4 70
221.0962 48437.9 153
221.1325 4624.8 14
222.104 104655.9 330
223.1119 46467.4 146
224.0836 5908.4 18
224.1197 13399.2 42
225.0908 5313.6 16
225.1278 17708.3 55
227.1068 6298.7 19
227.1438 10760.2 34
228.0942 3640.5 11
229.1016 7401.2 23
230.1094 5286.4 16
231.081 10602.4 33
231.117 6852.7 21
232.0884 7950.5 25
233.0962 23234.1 73
234.1039 25681.2 81
235.1121 30698.8 97
236.1194 12027.3 38
237.1275 48784.9 154
238.0991 10709 33
238.1352 10325.9 32
239.1072 5291.9 16
239.1427 12037.4 38
240.1154 2618.4 8
243.1168 5423.4 17
245.0964 16510.6 52
245.1324 2728.1 8
246.1042 15496.3 48
247.1117 27353.3 86
247.1481 3389 10
248.12 30173.8 95
249.1275 49097.7 155
250.1351 4966.8 15
251.107 2719.4 8
252.1519 4062.8 12
253.1235 4134.4 13
257.0963 7284.7 23
259.1117 8534.2 26
260.1197 7038.8 22
261.1272 8174.4 25
262.1352 14241 45
263.1427 14054.4 44
264.1504 3508.8 11
265.1582 11150.2 35
267.1385 2609.1 8
272.1195 8774.1 27
275.1429 2676.8 8
292.1465 5786.5 18
//
