ACCESSION: MSBNK-LCSB-LU090404
RECORD_TITLE: Methylprednisolone; 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 904
COMMENT: DATASET 20200303_ENTACT_RP_MIX500
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8747
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8745
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Methylprednisolone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H30O5
CH$EXACT_MASS: 374.2093
CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12
CH$IUPAC: InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1
CH$LINK: CAS
83-43-2
CH$LINK: CHEBI
6888
CH$LINK: KEGG
D00407
CH$LINK: LIPIDMAPS
LMST02030178
CH$LINK: PUBCHEM
CID:6741
CH$LINK: INCHIKEY
VHRSUDSXCMQTMA-PJHHCJLFSA-N
CH$LINK: CHEMSPIDER
6485
AC$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$CHROMATOGRAPHY: RETENTION_TIME 16.827 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 375.2166
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5577768
MS$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$SPLASH: splash10-0bti-1920000000-782007f4869a5f89189c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0543 C4H7+ 1 55.0542 0.44
67.0542 C5H7+ 1 67.0542 0.06
79.0543 C6H7+ 1 79.0542 1.29
81.07 C6H9+ 1 81.0699 1.51
91.0543 C7H7+ 1 91.0542 1.26
93.07 C7H9+ 1 93.0699 1.71
95.0492 C6H7O+ 1 95.0491 0.3
95.0856 C7H11+ 1 95.0855 0.45
97.0648 C6H9O+ 1 97.0648 0.03
105.07 C8H9+ 1 105.0699 1.09
107.0856 C8H11+ 1 107.0855 0.3
109.0649 C7H9O+ 1 109.0648 0.73
109.1015 C8H13+ 1 109.1012 2.82
115.0544 C9H7+ 1 115.0542 1.68
117.0699 C9H9+ 1 117.0699 0.49
119.0857 C9H11+ 1 119.0855 1.19
121.0648 C8H9O+ 1 121.0648 0.36
128.0622 C10H8+ 1 128.0621 1.54
129.0701 C10H9+ 1 129.0699 1.55
130.0782 C10H10+ 1 130.0777 3.79
131.0857 C10H11+ 1 131.0855 1.46
133.0649 C9H9O+ 1 133.0648 0.76
133.1013 C10H13+ 1 133.1012 1.27
135.0805 C9H11O+ 1 135.0804 0.8
142.0778 C11H10+ 1 142.0777 0.83
143.0856 C11H11+ 1 143.0855 0.74
145.0649 C10H9O+ 1 145.0648 0.51
145.1015 C11H13+ 1 145.1012 2.24
146.0729 C10H10O+ 1 146.0726 1.89
147.0806 C10H11O+ 1 147.0804 0.96
149.0962 C10H13O+ 1 149.0961 0.88
155.0855 C12H11+ 1 155.0855 0.12
157.1013 C12H13+ 1 157.1012 1.04
158.0729 C11H10O+ 1 158.0726 1.59
159.0807 C11H11O+ 1 159.0804 1.79
160.0887 C11H12O+ 1 160.0883 2.95
161.0962 C11H13O+ 1 161.0961 0.87
171.0806 C12H11O+ 1 171.0804 1.09
172.0883 C12H12O+ 1 172.0883 0.4
173.096 C12H13O+ 1 173.0961 -0.64
175.1117 C12H15O+ 1 175.1117 -0.51
179.0862 C14H11+ 1 179.0855 3.69
181.0653 C13H9O+ 1 181.0648 2.97
183.081 C13H11O+ 1 183.0804 3.14
185.0964 C13H13O+ 1 185.0961 1.83
187.112 C13H15O+ 1 187.1117 1.19
193.1018 C15H13+ 1 193.1012 3.12
195.0808 C14H11O+ 1 195.0804 1.86
196.0885 C14H12O+ 1 196.0883 1.32
197.0963 C14H13O+ 1 197.0961 0.88
199.1123 C14H15O+ 1 199.1117 2.91
205.1019 C16H13+ 1 205.1012 3.52
207.1173 C16H15+ 1 207.1168 2.37
208.0886 C15H12O+ 1 208.0883 1.84
209.0966 C15H13O+ 1 209.0961 2.44
210.1041 C15H14O+ 1 210.1039 1
211.1119 C15H15O+ 1 211.1117 0.95
221.0961 C16H13O+ 1 221.0961 0.25
222.1041 C16H14O+ 1 222.1039 0.69
223.112 C16H15O+ 1 223.1117 1.33
224.1197 C16H16O+ 1 224.1196 0.8
225.1275 C16H17O+ 1 225.1274 0.28
235.1123 C17H15O+ 1 235.1117 2.24
236.1197 C17H16O+ 1 236.1196 0.64
237.1274 C17H17O+ 1 237.1274 0.08
238.1349 C17H18O+ 1 238.1352 -1.25
247.112 C18H15O+ 1 247.1117 0.96
249.1274 C18H17O+ 1 249.1274 -0.05
250.1359 C18H18O+ 1 250.1352 2.65
251.1431 C18H19O+ 1 251.143 0.11
263.1432 C19H19O+ 1 263.143 0.43
265.1588 C19H21O+ 1 265.1587 0.46
273.127 C20H17O+ 1 273.1274 -1.32
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
55.0543 2815.4 66
67.0542 6674.7 157
79.0543 8495.1 200
81.07 5830.5 137
91.0543 16877.9 399
93.07 10854.3 256
95.0492 3046.3 72
95.0856 2920.4 69
97.0648 3149.6 74
105.07 24074 569
107.0856 13706.5 324
109.0649 2392.1 56
109.1015 2723.5 64
115.0544 5335.1 126
117.0699 8337.8 197
119.0857 10218 241
121.0648 29742.8 703
128.0622 2368.9 56
129.0701 4133.5 97
130.0782 1938 45
131.0857 11095.1 262
133.0649 2659.6 62
133.1013 11546.9 273
135.0805 32677.7 772
142.0778 3252.7 76
143.0856 6105.6 144
145.0649 7504.1 177
145.1015 4353 102
146.0729 4814.7 113
147.0806 7519.8 177
149.0962 2245.2 53
155.0855 4178.2 98
157.1013 4586.3 108
158.0729 8502.3 201
159.0807 14642.1 346
160.0887 2630.2 62
161.0962 42250.3 999
171.0806 7711 182
172.0883 6766.9 160
173.096 9254.1 218
175.1117 2374 56
179.0862 2134.4 50
181.0653 2269.1 53
183.081 2962.6 70
185.0964 28357.8 670
187.112 7134.5 168
193.1018 8431.7 199
195.0808 5560 131
196.0885 6645.5 157
197.0963 7697.3 182
199.1123 3320.8 78
205.1019 2148.9 50
207.1173 3387.3 80
208.0886 4194.9 99
209.0966 13602.1 321
210.1041 6513.1 154
211.1119 18986.3 448
221.0961 3382.9 79
222.1041 5842.2 138
223.112 9603.1 227
224.1197 5334.1 126
225.1275 4238.8 100
235.1123 2843.1 67
236.1197 6723.2 158
237.1274 6014.9 142
238.1349 4145.5 98
247.112 3011.5 71
249.1274 4089.1 96
250.1359 2021.4 47
251.1431 4132.8 97
263.1432 2100.2 49
265.1588 8067.6 190
273.127 2702.7 63
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