ACCESSION: MSBNK-Athens_Univ-AU107607
RECORD_TITLE: Methylprednisolone; LC-ESI-QTOF; MS2; HILIC; CE: 10 eV; R=35000; [M+H]+
DATE: 2016.02.25
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1076

CH$NAME: Methylprednisolone
CH$NAME: methylprednisolone
CH$NAME: (6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₃₀O₅
CH$EXACT_MASS: 374.2093241
CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O
CH$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$LINK: CHEMSPIDER 6485
CH$LINK: COMPTOX DTXSID7023300

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.816 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 375.2161
MS$FOCUSED_ION: PRECURSOR_M/Z 375.2166
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-0a6r-0019000000-87b8d1960465ba0c8bad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  135.0796 C9H11O+ 1 135.0804 -6.3
  147.0788 C10H11O+ 1 147.0804 -11.26
  149.0945 C10H13O+ 1 149.0961 -10.73
  161.095 C11H13O+ 1 161.0961 -7.03
  162.099 C10[13]CH13O+ 1 162.1 -6.32
  165.0903 C10H13O2+ 1 165.091 -3.99
  173.0947 C12H13O+ 1 173.0961 -7.84
  175.11 C12H15O+ 1 175.1117 -10.12
  183.0998 C10H15O3+ 1 183.1016 -9.86
  185.0949 C13H13O+ 1 185.0961 -6.46
  187.1102 C13H15O+ 1 187.1117 -8.19
  211.1092 C15H15O+ 1 211.1117 -12.04
  213.1252 C15H17O+ 1 213.1274 -10.38
  225.1255 C16H17O+ 1 225.1274 -8.51
  231.1374 C15H19O2+ 1 231.138 -2.54
  237.1263 C17H17O+ 1 237.1274 -4.69
  241.1566 C17H21O+ 1 241.1587 -8.58
  249.1261 C18H17O+ 1 249.1274 -5.23
  251.1412 C18H19O+ 1 251.143 -7.17
  253.1569 C18H21O+ 1 253.1587 -6.94
  254.1612 C17[13]CH21O+ 1 254.1626 -5.55
  255.1728 C18H23O+ 1 255.1743 -6.15
  267.138 C18H19O2+ 1 267.138 0.13
  277.1574 C20H21O+ 1 277.1587 -4.64
  279.137 C19H19O2+ 1 279.138 -3.28
  279.1732 C20H23O+ 1 279.1743 -3.92
  280.1772 C20H24O+ 1 280.1822 -17.74
  281.1884 C20H25O+ 1 281.19 -5.81
  291.173 C21H23O+ 1 291.1743 -4.47
  293.1519 C20H21O2+ 1 293.1536 -5.85
  293.1891 C21H25O+ 1 293.19 -3.09
  294.1563 C19[13]CH21O2+ 1 294.1575 -3.98
  294.1913 C20[13]CH25O+ 1 294.1939 -8.82
  295.169 C20H23O2+ 1 295.1693 -0.91
  297.1479 C19H21O3+ 1 297.1485 -2.1
  297.1843 C20H25O2+ 1 297.1849 -2.19
  303.1734 C22H23O+ 1 303.1743 -3.11
  304.1759 C21[13]CH23O+ 1 304.1782 -7.57
  309.1829 C21H25O2+ 1 309.1849 -6.63
  311.1985 C21H27O2+ 1 311.2006 -6.59
  315.1585 C19H23O4+ 1 315.1591 -2.01
  321.184 C22H25O2+ 1 321.1849 -2.9
  322.187 C21[13]CH25O2+ 1 322.1888 -5.76
  327.1943 C21H27O3+ 1 327.1955 -3.58
  329.2081 C21H29O3+ 1 329.2111 -9.18
  339.1947 C22H27O3+ 1 339.1955 -2.22
  340.1977 C21[13]CH27O3+ 1 340.1994 -4.94
  357.2054 C22H29O4+ 1 357.206 -1.84
  358.2083 C21[13]CH29O4+ 1 358.2099 -4.49
  375.2162 C22H31O5+ 1 375.2166 -1.08
  376.2185 C21[13]CH31O5+ 1 376.2205 -5.35
  377.2239 C20[13]C2H31O5+ 1 377.2239 0.07
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  135.0796 4980 31
  147.0788 912 5
  149.0945 848 5
  161.095 9460 59
  162.099 1144 7
  165.0903 1648 10
  173.0947 928 5
  175.11 1160 7
  183.0998 1512 9
  185.0949 3724 23
  187.1102 4992 31
  211.1092 1008 6
  213.1252 2184 13
  225.1255 904 5
  231.1374 1412 8
  237.1263 1412 8
  241.1566 972 6
  249.1261 844 5
  251.1412 4828 30
  253.1569 8128 50
  254.1612 1560 9
  255.1728 1684 10
  267.138 1396 8
  277.1574 2244 14
  279.137 1040 6
  279.1732 7084 44
  280.1772 3196 20
  281.1884 3508 21
  291.173 1204 7
  293.1519 5084 31
  293.1891 3608 22
  294.1563 1148 7
  294.1913 928 5
  295.169 1628 10
  297.1479 1768 11
  297.1843 3280 20
  303.1734 5500 34
  304.1759 1788 11
  309.1829 3072 19
  311.1985 2428 15
  315.1585 1328 8
  321.184 25800 161
  322.187 6460 40
  327.1943 1664 10
  329.2081 856 5
  339.1947 74496 466
  340.1977 14204 88
  357.2054 159640 999
  358.2083 33512 209
  375.2162 116936 731
  376.2185 23864 149
  377.2239 3828 23
//