ACCESSION: MSBNK-LCSB-LU090403
RECORD_TITLE: Methylprednisolone; 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 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 8759
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8757
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 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$CHROMATOGRAPHY: RETENTION_TIME 16.827 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 6266834.625
MS$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$SPLASH: splash10-01p9-0950000000-02244a1769b90dd435a0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0543 C4H7+ 1 55.0542 2.17
67.0541 C5H7+ 1 67.0542 -1.42
79.0542 C6H7+ 1 79.0542 -0.06
81.0698 C6H9+ 1 81.0699 -0.65
83.0491 C5H7O+ 1 83.0491 -0.13
91.0542 C7H7+ 1 91.0542 0.01
93.07 C7H9+ 1 93.0699 1.63
95.0855 C7H11+ 1 95.0855 -0.44
97.0649 C6H9O+ 1 97.0648 0.82
99.0438 C5H7O2+ 1 99.0441 -3.06
105.07 C8H9+ 1 105.0699 1.38
107.0856 C8H11+ 1 107.0855 0.66
109.1011 C8H13+ 1 109.1012 -0.89
117.07 C9H9+ 1 117.0699 1.14
119.0857 C9H11+ 1 119.0855 1.77
121.0649 C8H9O+ 1 121.0648 0.74
123.0804 C8H11O+ 1 123.0804 -0.39
129.0701 C10H9+ 1 129.0699 1.67
131.0854 C10H11+ 1 131.0855 -0.86
133.0649 C9H9O+ 1 133.0648 0.53
133.1012 C10H13+ 1 133.1012 -0.11
135.0805 C9H11O+ 1 135.0804 0.23
137.0962 C9H13O+ 1 137.0961 0.83
143.0852 C11H11+ 1 143.0855 -2.04
145.0647 C10H9O+ 1 145.0648 -0.33
145.1012 C11H13+ 1 145.1012 -0.07
146.0726 C10H10O+ 1 146.0726 -0.1
147.0805 C10H11O+ 1 147.0804 0.44
149.096 C10H13O+ 1 149.0961 -0.75
157.1012 C12H13+ 1 157.1012 0.16
158.0728 C11H10O+ 1 158.0726 1.01
159.0803 C11H11O+ 1 159.0804 -0.61
161.0961 C11H13O+ 1 161.0961 0.2
165.0695 C13H9+ 1 165.0699 -2.28
171.0805 C12H11O+ 1 171.0804 0.38
173.0961 C12H13O+ 1 173.0961 0.06
175.1115 C12H15O+ 1 175.1117 -1.38
177.0912 C11H13O2+ 1 177.091 1.13
181.1009 C14H13+ 1 181.1012 -1.54
185.0962 C13H13O+ 1 185.0961 0.51
187.1118 C13H15O+ 1 187.1117 0.54
189.0912 C12H13O2+ 1 189.091 0.78
193.1013 C15H13+ 1 193.1012 0.44
195.0806 C14H11O+ 1 195.0804 0.76
196.0892 C14H12O+ 1 196.0883 4.67
197.0965 C14H13O+ 1 197.0961 1.88
199.1117 C14H15O+ 1 199.1117 -0.31
201.1277 C14H17O+ 1 201.1274 1.34
207.1169 C16H15+ 1 207.1168 0.3
208.088 C15H12O+ 1 208.0883 -1.39
209.0961 C15H13O+ 1 209.0961 0.25
210.1042 C15H14O+ 1 210.1039 1.36
211.1118 C15H15O+ 1 211.1117 0.37
213.1277 C15H17O+ 1 213.1274 1.64
222.1038 C16H14O+ 1 222.1039 -0.34
223.1119 C16H15O+ 1 223.1117 0.92
224.1199 C16H16O+ 1 224.1196 1.28
225.1271 C16H17O+ 1 225.1274 -1.35
227.1429 C16H19O+ 1 227.143 -0.68
235.1116 C17H15O+ 1 235.1117 -0.68
236.1196 C17H16O+ 1 236.1196 -0.01
237.1275 C17H17O+ 1 237.1274 0.53
238.135 C17H18O+ 1 238.1352 -0.92
239.1428 C17H19O+ 1 239.143 -1.09
247.1113 C18H15O+ 1 247.1117 -1.82
249.127 C18H17O+ 1 249.1274 -1.4
250.1351 C18H18O+ 1 250.1352 -0.34
251.1434 C18H19O+ 1 251.143 1.44
253.1589 C18H21O+ 1 253.1587 0.93
261.1269 C19H17O+ 1 261.1274 -1.94
263.1433 C19H19O+ 1 263.143 1.13
265.1585 C19H21O+ 1 265.1587 -0.8
267.1366 C18H19O2+ 1 267.138 -5.07
273.1266 C20H17O+ 1 273.1274 -2.99
277.1591 C20H21O+ 1 277.1587 1.63
279.1364 C19H19O2+ 1 279.138 -5.64
279.1742 C20H23O+ 1 279.1743 -0.43
280.1825 C20H24O+ 1 280.1822 1.28
288.1518 C21H20O+ 1 288.1509 3.27
303.1743 C22H23O+ 1 303.1743 -0.24
309.1829 C21H25O2+ 1 309.1849 -6.44
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
55.0543 4193.8 51
67.0541 2938.9 36
79.0542 3365.6 41
81.0698 5372.5 65
83.0491 3212.4 39
91.0542 5034.9 61
93.07 9406.6 115
95.0855 4556.9 55
97.0649 2974.4 36
99.0438 2009.4 24
105.07 11641.4 142
107.0856 12496 153
109.1011 4965.1 60
117.07 3162.1 38
119.0857 8758.9 107
121.0649 36228.6 444
123.0804 2613.1 32
129.0701 2406.4 29
131.0854 8005.6 98
133.0649 2357.5 28
133.1012 7941.3 97
135.0805 52219 640
137.0962 2044.8 25
143.0852 5589.3 68
145.0647 5914.8 72
145.1012 10600.2 129
146.0726 3039.3 37
147.0805 11404.7 139
149.096 6729.5 82
157.1012 3999.1 49
158.0728 3715.7 45
159.0803 18851.3 231
161.0961 81472.9 999
165.0695 2010.1 24
171.0805 4985 61
173.0961 20173.5 247
175.1115 6658.2 81
177.0912 5357.5 65
181.1009 2064.1 25
185.0962 51516.5 631
187.1118 29350 359
189.0912 5583.6 68
193.1013 2213.7 27
195.0806 3957.8 48
196.0892 2652.1 32
197.0965 3379.7 41
199.1117 10163.2 124
201.1277 3388.4 41
207.1169 2287.8 28
208.088 3649.4 44
209.0961 10407.5 127
210.1042 5682.6 69
211.1118 40807.2 500
213.1277 10064.5 123
222.1038 7557.7 92
223.1119 12472.2 152
224.1199 6339 77
225.1271 8436 103
227.1429 3035.5 37
235.1116 5678.6 69
236.1196 7818.2 95
237.1275 16111.6 197
238.135 8862.8 108
239.1428 6196.9 75
247.1113 2230.6 27
249.127 5671.9 69
250.1351 3103.6 38
251.1434 13918 170
253.1589 20390 250
261.1269 4153.6 50
263.1433 4460 54
265.1585 10328.8 126
267.1366 2094.4 25
273.1266 2573.8 31
277.1591 2731.1 33
279.1364 1968.4 24
279.1742 7357 90
280.1825 11741.2 143
288.1518 3622 44
303.1743 3119.8 38
309.1829 1829.3 22
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