ACCESSION: MSBNK-LCSB-LU090401
RECORD_TITLE: Methylprednisolone; LC-ESI-QFT; MS2; CE: 15; 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 8757
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8755
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 4518626.375
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$SPLASH: splash10-0a4r-0239000000-4195114044a75638c0f2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  135.0806 C9H11O+ 1 135.0804 0.91
  147.0805 C10H11O+ 1 147.0804 0.13
  149.0962 C10H13O+ 1 149.0961 0.78
  161.0961 C11H13O+ 1 161.0961 0.2
  165.0915 C10H13O2+ 1 165.091 2.83
  185.0964 C13H13O+ 1 185.0961 1.91
  187.112 C13H15O+ 1 187.1117 1.27
  201.1276 C14H17O+ 1 201.1274 1.11
  213.1272 C15H17O+ 1 213.1274 -1.08
  225.1271 C16H17O+ 1 225.1274 -1.28
  237.1273 C17H17O+ 1 237.1274 -0.44
  249.1283 C18H17O+ 1 249.1274 3.56
  251.1433 C18H19O+ 1 251.143 1.14
  253.1587 C18H21O+ 1 253.1587 0.02
  255.1745 C18H23O+ 1 255.1743 0.72
  263.1444 C19H19O+ 1 263.143 5.3
  267.1376 C18H19O2+ 1 267.138 -1.3
  277.1586 C20H21O+ 1 277.1587 -0.35
  279.1384 C19H19O2+ 1 279.138 1.57
  279.1747 C20H23O+ 1 279.1743 1.21
  280.1824 C20H24O+ 1 280.1822 0.85
  281.1903 C20H25O+ 1 281.19 1.24
  291.1731 C21H23O+ 1 291.1743 -4.42
  293.1899 C21H25O+ 1 293.19 -0.19
  297.1488 C19H21O3+ 1 297.1485 0.96
  297.1845 C20H25O2+ 1 297.1849 -1.23
  303.1744 C22H23O+ 1 303.1743 0.26
  309.1851 C21H25O2+ 1 309.1849 0.77
  321.1851 C22H25O2+ 1 321.1849 0.62
  339.1956 C22H27O3+ 1 339.1955 0.48
  357.2063 C22H29O4+ 1 357.206 0.61
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  135.0806 16103.6 125
  147.0805 3375.1 26
  149.0962 3763.8 29
  161.0961 26151.3 203
  165.0915 3160.5 24
  185.0964 12143.6 94
  187.112 8322.3 64
  201.1276 2085.8 16
  213.1272 2100.9 16
  225.1271 3405.1 26
  237.1273 3266.6 25
  249.1283 2620.2 20
  251.1433 8115.7 63
  253.1587 16337.6 127
  255.1745 3983.9 30
  263.1444 3046.4 23
  267.1376 3582 27
  277.1586 6460.3 50
  279.1384 2853.4 22
  279.1747 17460.8 135
  280.1824 1808.7 14
  281.1903 6326.2 49
  291.1731 3449.8 26
  293.1899 12758.6 99
  297.1488 3074.2 23
  297.1845 3950.9 30
  303.1744 16338 127
  309.1851 5249.1 40
  321.1851 45300.8 352
  339.1956 76540.7 595
  357.2063 128501.5 999
//