ACCESSION: MSBNK-Athens_Univ-AU107601
RECORD_TITLE: Methylprednisolone; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2016.02.20
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, 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$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.599 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 375.219
MS$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$SPLASH: splash10-0a6r-0019000000-3a4955cf7cc34e1e8d0f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  135.0806 C9H11O+ 1 135.0804 0.86
  147.0808 C10H11O+ 1 147.0804 2.13
  161.0968 C11H13O+ 1 161.0961 4.23
  162.1012 C10[13]CH13O+ 1 162.1 7.73
  165.0913 C10H13O2+ 1 165.091 2.07
  175.1125 C12H15O+ 1 175.1117 4.54
  183.1017 C10H15O3+ 1 183.1016 0.79
  185.0968 C13H13O+ 1 185.0961 4.06
  187.1119 C13H15O+ 1 187.1117 1.08
  211.1132 C15H15O+ 1 211.1117 7.01
  213.1299 C15H17O+ 1 213.1274 11.89
  225.1283 C16H17O+ 1 225.1274 4.22
  231.1381 C15H19O2+ 1 231.138 0.79
  237.1266 C17H17O+ 1 237.1274 -3.39
  239.1456 C17H19O+ 1 239.143 10.57
  251.1438 C18H19O+ 1 251.143 2.9
  252.149 C17[13]CH19O+ 1 252.1469 8.01
  253.1602 C18H21O+ 1 253.1587 5.8
  254.162 C17[13]CH21O+ 1 254.1626 -2.48
  255.175 C18H23O+ 1 255.1743 2.54
  263.144 C19H19O+ 1 263.143 3.5
  267.1393 C18H19O2+ 1 267.138 5.16
  277.1592 C20H21O+ 1 277.1587 1.87
  279.1389 C19H19O2+ 1 279.138 3.31
  279.1755 C20H23O+ 1 279.1743 4.05
  280.1792 C19[13]CH23O+ 1 280.1782 3.33
  281.1903 C20H25O+ 1 281.19 1.22
  282.1955 C19[13]CH25O+ 1 282.1939 5.72
  291.1776 C21H23O+ 1 291.1743 11.09
  293.1545 C20H21O2+ 1 293.1536 3.08
  293.1912 C21H25O+ 1 293.19 4.23
  294.159 C19[13]CH21O2+ 1 294.1575 5.13
  294.1941 C20[13]CH25O+ 1 294.1939 0.64
  295.171 C20H23O2+ 1 295.1693 6.03
  297.1495 C19H21O3+ 1 297.1485 3.36
  297.1871 C20H25O2+ 1 297.1849 7.32
  303.1765 C22H23O+ 1 303.1743 7.1
  304.1771 C21[13]CH23O+ 1 304.1782 -3.8
  309.1862 C21H25O2+ 1 309.1849 4.12
  310.1926 C20[13]CH25O2+ 1 310.1888 12.17
  311.2008 C21H27O2+ 1 311.2006 0.63
  315.162 C19H23O4+ 1 315.1591 9.36
  321.1866 C22H25O2+ 1 321.1849 5.38
  322.1905 C21[13]CH25O2+ 1 322.1888 5.11
  327.1967 C21H27O3+ 1 327.1955 3.73
  329.2126 C21H29O3+ 1 329.2111 4.5
  339.1975 C22H27O3+ 1 339.1955 6.11
  340.2009 C22H28O3+ 1 340.2033 -6.93
  341.2049 C21[13]CH28O3+ 1 341.2072 -6.75
  357.2084 C22H29O4+ 1 357.206 6.58
  358.2115 C22H30O4+ 1 358.2139 -6.56
  359.2135 C21[13]CH30O4+ 1 359.2178 -11.96
  375.2193 C22H31O5+ 1 375.2166 7.13
  376.2221 C21[13]CH31O5+ 1 376.2205 4.37
  377.2258 C20[13]C2H31O5+ 1 377.2239 5.22
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  135.0806 5124 28
  147.0808 1120 6
  161.0968 9460 52
  162.1012 1104 6
  165.0913 1404 7
  175.1125 1424 7
  183.1017 1464 8
  185.0968 3608 19
  187.1119 4116 22
  211.1132 1100 6
  213.1299 2076 11
  225.1283 1140 6
  231.1381 1264 6
  237.1266 1700 9
  239.1456 1320 7
  251.1438 3752 20
  252.149 904 4
  253.1602 7640 42
  254.162 1976 10
  255.175 2016 11
  263.144 936 5
  267.1393 1388 7
  277.1592 2816 15
  279.1389 1608 8
  279.1755 8152 45
  280.1792 2368 13
  281.1903 3944 21
  282.1955 936 5
  291.1776 1728 9
  293.1545 6124 33
  293.1912 5440 30
  294.159 1552 8
  294.1941 992 5
  295.171 1656 9
  297.1495 1524 8
  297.1871 2644 14
  303.1765 6948 38
  304.1771 1424 7
  309.1862 2876 15
  310.1926 908 5
  311.2008 2152 11
  315.162 1260 6
  321.1866 29244 161
  322.1905 6436 35
  327.1967 2108 11
  329.2126 1024 5
  339.1975 73292 405
  340.2009 15164 83
  341.2049 2196 12
  357.2084 180668 999
  358.2115 37340 206
  359.2135 5272 29
  375.2193 122336 676
  376.2221 23500 129
  377.2258 3016 16
//