ACCESSION: MSBNK-Athens_Univ-AU281001
RECORD_TITLE: 6a_Methylprednisolone; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2810

CH$NAME: 6a_Methylprednisolone
CH$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$SMILES: [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C
CH$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 8.707 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$FOCUSED_ION: BASE_PEAK 375.2165
MS$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 2.10.1

PK$SPLASH: splash10-0a6r-0019000000-8f71466e7396816b6d21
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  135.0793 C9H11O+ 1 135.0804 -8.44
  147.0792 C10H11O+ 1 147.0804 -8.3
  149.0947 C10H13O+ 1 149.0961 -9.12
  161.0947 C11H13O+ 1 161.0961 -8.33
  162.0969 C10[13]CH13O+ 1 162.1 -18.85
  163.111 C11H15O+ 1 163.1117 -4.59
  165.0901 C10H13O2+ 1 165.091 -5.49
  173.0945 C12H13O+ 1 173.0961 -9.37
  175.1114 C12H15O+ 1 175.1117 -2.08
  177.0902 C11H13O2+ 1 177.091 -4.49
  183.1004 C10H15O3+ 1 183.1016 -6.31
  185.095 C13H13O+ 1 185.0961 -5.88
  187.1106 C13H15O+ 1 187.1117 -6.05
  199.1106 C14H15O+ 1 199.1117 -5.95
  211.1094 C15H15O+ 1 211.1117 -10.89
  213.1264 C15H17O+ 1 213.1274 -4.7
  225.1276 C16H17O+ 1 225.1274 0.91
  231.1377 C15H19O2+ 1 231.138 -1.04
  237.1263 C17H17O+ 1 237.1274 -4.73
  239.1426 C17H19O+ 1 239.143 -1.87
  249.1277 C18H17O+ 1 249.1274 1.34
  251.1428 C18H19O+ 1 251.143 -0.81
  253.1585 C18H21O+ 1 253.1587 -0.88
  254.163 C17[13]CH21O+ 1 254.1626 1.44
  255.1723 C18H23O+ 1 255.1743 -8
  265.1589 C19H21O+ 1 265.1587 0.92
  267.138 C18H19O2+ 1 267.138 0.1
  277.1589 C20H21O+ 1 277.1587 0.78
  278.1619 C19[13]CH21O+ 1 278.1626 -2.32
  279.1368 C19H19O2+ 1 279.138 -4.05
  279.1739 C20H23O+ 1 279.1743 -1.59
  280.178 C20H24O+ 1 280.1822 -14.74
  281.1885 C20H25O+ 1 281.19 -5.31
  282.1903 C19[13]CH25O+ 1 282.1939 -12.72
  291.1762 C21H23O+ 1 291.1743 6.48
  293.152 C20H21O2+ 1 293.1536 -5.63
  293.1893 C21H25O+ 1 293.19 -2.38
  294.1573 C19[13]CH21O2+ 1 294.1575 -0.8
  294.1928 C20[13]CH25O+ 1 294.1939 -3.63
  295.167 C20H23O2+ 1 295.1693 -7.72
  296.1737 C20H24O2+ 1 296.1771 -11.53
  297.149 C19H21O3+ 1 297.1485 1.45
  297.1846 C20H25O2+ 1 297.1849 -1.06
  303.1743 C22H23O+ 1 303.1743 0.02
  304.1755 C21[13]CH23O+ 1 304.1782 -9.16
  309.1861 C21H25O2+ 1 309.1849 3.81
  310.189 C20[13]CH25O2+ 1 310.1888 0.56
  311.2021 C21H27O2+ 1 311.2006 5.08
  315.1573 C19H23O4+ 1 315.1591 -5.74
  321.1846 C22H25O2+ 1 321.1849 -0.92
  322.1879 C21[13]CH25O2+ 1 322.1888 -2.73
  323.1935 C20[13]C2H25O2+ 1 323.1922 4.17
  327.1933 C21H27O3+ 1 327.1955 -6.66
  329.2113 C21H29O3+ 1 329.2111 0.65
  339.195 C22H27O3+ 1 339.1955 -1.49
  340.1981 C21[13]CH27O3+ 1 340.1994 -3.88
  341.2008 C20[13]C2H27O3+ 1 341.2027 -5.64
  357.2061 C22H29O4+ 1 357.206 0.27
  358.2095 C21[13]CH29O4+ 1 358.2099 -1.35
  359.2119 C20[13]C2H29O4+ 1 359.2133 -3.88
  375.2161 C22H31O5+ 1 375.2166 -1.43
  376.2191 C21[13]CH31O5+ 1 376.2205 -3.69
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  135.0793 3088 37
  147.0792 608 7
  149.0947 808 9
  161.0947 5520 66
  162.0969 612 7
  163.111 504 6
  165.0901 1452 17
  173.0945 716 8
  175.1114 1032 12
  177.0902 976 11
  183.1004 876 10
  185.095 3100 37
  187.1106 2944 35
  199.1106 448 5
  211.1094 748 8
  213.1264 1808 21
  225.1276 596 7
  231.1377 952 11
  237.1263 872 10
  239.1426 728 8
  249.1277 656 7
  251.1428 2600 31
  253.1585 5028 60
  254.163 1360 16
  255.1723 1124 13
  265.1589 620 7
  267.138 780 9
  277.1589 1540 18
  278.1619 444 5
  279.1368 752 9
  279.1739 3764 45
  280.178 1488 17
  281.1885 1656 19
  282.1903 452 5
  291.1762 952 11
  293.152 3848 46
  293.1893 2552 30
  294.1573 768 9
  294.1928 832 9
  295.167 624 7
  296.1737 420 5
  297.149 1064 12
  297.1846 1852 22
  303.1743 4068 48
  304.1755 872 10
  309.1861 1524 18
  310.189 472 5
  311.2021 1180 14
  315.1573 684 8
  321.1846 15696 188
  322.1879 3504 42
  323.1935 576 6
  327.1933 1272 15
  329.2113 772 9
  339.195 39276 472
  340.1981 9124 109
  341.2008 1152 13
  357.2061 83128 999
  358.2095 19540 234
  359.2119 2288 27
  375.2161 59964 720
  376.2191 13160 158
//