ACCESSION: MSBNK-LCSB-LU090402
RECORD_TITLE: Methylprednisolone; 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 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 8784
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8783
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 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$CHROMATOGRAPHY: RETENTION_TIME 16.827 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 4652021.875
MS$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$SPLASH: splash10-0gw0-0981000000-b5c660b5074a0e061c27
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
81.0699 C6H9+ 1 81.0699 -0.18
93.0701 C7H9+ 1 93.0699 2.53
95.0856 C7H11+ 1 95.0855 0.61
97.0648 C6H9O+ 1 97.0648 0.58
99.044 C5H7O2+ 1 99.0441 -0.28
107.0857 C8H11+ 1 107.0855 1.65
109.0648 C7H9O+ 1 109.0648 0.45
109.1012 C8H13+ 1 109.1012 0.16
119.0857 C9H11+ 1 119.0855 1.7
121.0648 C8H9O+ 1 121.0648 0.17
123.0803 C8H11O+ 1 123.0804 -0.95
131.0857 C10H11+ 1 131.0855 1.11
133.1011 C10H13+ 1 133.1012 -0.22
135.0805 C9H11O+ 1 135.0804 0.69
137.0959 C9H13O+ 1 137.0961 -1.17
143.0864 C11H11+ 1 143.0855 6.07
145.0648 C10H9O+ 1 145.0648 -0.23
145.101 C11H13+ 1 145.1012 -1.23
147.0805 C10H11O+ 1 147.0804 0.54
149.0962 C10H13O+ 1 149.0961 0.48
159.0804 C11H11O+ 1 159.0804 -0.13
161.0962 C11H13O+ 1 161.0961 0.39
165.0913 C10H13O2+ 1 165.091 1.81
173.0965 C12H13O+ 1 173.0961 2.18
175.1119 C12H15O+ 1 175.1117 1.06
177.0912 C11H13O2+ 1 177.091 1.21
185.0962 C13H13O+ 1 185.0961 0.84
187.1117 C13H15O+ 1 187.1117 -0.19
189.0908 C12H13O2+ 1 189.091 -1.31
197.0964 C14H13O+ 1 197.0961 1.73
199.1119 C14H15O+ 1 199.1117 0.69
201.1277 C14H17O+ 1 201.1274 1.41
209.0964 C15H13O+ 1 209.0961 1.49
211.112 C15H15O+ 1 211.1117 1.02
213.1274 C15H17O+ 1 213.1274 -0.15
223.1116 C16H15O+ 1 223.1117 -0.59
225.1278 C16H17O+ 1 225.1274 1.84
227.1434 C16H19O+ 1 227.143 1.73
235.1124 C17H15O+ 1 235.1117 2.69
237.1276 C17H17O+ 1 237.1274 1.04
239.1432 C17H19O+ 1 239.143 0.57
249.1278 C18H17O+ 1 249.1274 1.72
251.1432 C18H19O+ 1 251.143 0.53
253.1588 C18H21O+ 1 253.1587 0.27
255.1747 C18H23O+ 1 255.1743 1.5
261.1279 C19H17O+ 1 261.1274 2.03
263.1432 C19H19O+ 1 263.143 0.78
265.1588 C19H21O+ 1 265.1587 0.58
267.1381 C18H19O2+ 1 267.138 0.64
277.1593 C20H21O+ 1 277.1587 2.07
279.1383 C19H19O2+ 1 279.138 1.25
279.1741 C20H23O+ 1 279.1743 -0.75
280.1822 C20H24O+ 1 280.1822 0.19
281.1906 C20H25O+ 1 281.19 2.11
288.152 C21H20O+ 1 288.1509 3.91
291.1748 C21H23O+ 1 291.1743 1.56
293.1906 C21H25O+ 1 293.19 1.99
297.1483 C19H21O3+ 1 297.1485 -0.58
297.1859 C20H25O2+ 1 297.1849 3.49
303.1745 C22H23O+ 1 303.1743 0.66
309.1851 C21H25O2+ 1 309.1849 0.77
321.1851 C22H25O2+ 1 321.1849 0.62
339.1956 C22H27O3+ 1 339.1955 0.48
357.2061 C22H29O4+ 1 357.206 0.18
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
81.0699 3363.5 43
93.0701 4417.3 57
95.0856 3015.9 39
97.0648 1849 23
99.044 1812.7 23
107.0857 4680.7 60
109.0648 2989.5 38
109.1012 4319.3 55
119.0857 2406.7 31
121.0648 14897.1 192
123.0803 2214.5 28
131.0857 3158.1 40
133.1011 4500.9 58
135.0805 48487.1 627
137.0959 2594 33
143.0864 2092.4 27
145.0648 1893.2 24
145.101 5095.1 65
147.0805 8889.6 115
149.0962 6967.6 90
159.0804 10896.1 141
161.0962 77183.1 999
165.0913 4141.5 53
173.0965 12546.9 162
175.1119 7484.8 96
177.0912 4424.8 57
185.0962 43821.8 567
187.1117 34003.8 440
189.0908 4228.8 54
197.0964 1920.5 24
199.1119 6201.8 80
201.1277 2479.2 32
209.0964 2475.8 32
211.112 21533.5 278
213.1274 11174.8 144
223.1116 2840.6 36
225.1278 9181.1 118
227.1434 4729.1 61
235.1124 4789.1 61
237.1276 17606.8 227
239.1432 7598.6 98
249.1278 4354.4 56
251.1432 21796 282
253.1588 51939.9 672
255.1747 5431.7 70
261.1279 5955.5 77
263.1432 7077.6 91
265.1588 5022.5 65
267.1381 6184.2 80
277.1593 12703 164
279.1383 7632.9 98
279.1741 20759 268
280.1822 16945.9 219
281.1906 6811.4 88
288.152 4378.6 56
291.1748 6430.8 83
293.1906 11395.9 147
297.1483 5058.3 65
297.1859 2183.1 28
303.1745 17742.6 229
309.1851 6763.7 87
321.1851 17001.3 220
339.1956 13459.5 174
357.2061 16257.6 210
//
