ACCESSION: MSBNK-Athens_Univ-AU282802
RECORD_TITLE: Hydrocortisonacetate; LC-ESI-QTOF; MS2; CE: 20 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 2828

CH$NAME: Hydrocortisonacetate
CH$NAME: Hydrocortisone acetate
CH$NAME: [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₃H₃₂O₆
CH$EXACT_MASS: 404.2198887
CH$SMILES: [H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
CH$IUPAC: InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1
CH$LINK: CAS 50-03-3
CH$LINK: CHEBI 17609
CH$LINK: KEGG D00165
CH$LINK: LIPIDMAPS LMST02030093
CH$LINK: PUBCHEM CID:5744
CH$LINK: INCHIKEY ALEXXDVDDISNDU-JZYPGELDSA-N
CH$LINK: CHEMSPIDER 5542
CH$LINK: COMPTOX DTXSID20962156

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 8.790 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$FOCUSED_ION: BASE_PEAK 453.2078
MS$FOCUSED_ION: PRECURSOR_M/Z 405.2272
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$SPLASH: splash10-0a4i-0269600000-a551935197655a0770b0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.0853 C9H11+ 1 119.0855 -1.67
  121.0645 C8H9O+ 1 121.0648 -2.06
  123.0803 C8H11O+ 1 123.0804 -0.95
  135.0782 C9H11O+ 1 135.0804 -16.42
  143.0866 C11H11+ 1 143.0855 7.47
  145.1005 C11H13+ 1 145.1012 -4.52
  147.079 C10H11O+ 1 147.0804 -10.02
  147.1156 C11H15+ 1 147.1168 -8.22
  149.0934 C10H13O+ 1 149.0961 -17.98
  157.1003 C12H13+ 1 157.1012 -5.29
  159.0806 C11H11O+ 1 159.0804 0.99
  159.1146 C12H15+ 1 159.1168 -14.07
  161.095 C11H13O+ 1 161.0961 -6.66
  163.1099 C11H15O+ 1 163.1117 -11.14
  169.1006 C13H13+ 1 169.1012 -3.44
  171.1156 C13H15+ 1 171.1168 -7.39
  173.0958 C12H13O+ 1 173.0961 -1.58
  175.1112 C12H15O+ 1 175.1117 -3.16
  183.116 C14H15+ 1 183.1168 -4.27
  185.0953 C13H13O+ 1 185.0961 -4.16
  185.1291 C14H17+ 1 185.1325 -18.43
  187.1111 C13H15O+ 1 187.1117 -3.35
  195.1173 C15H15+ 1 195.1168 2.26
  199.1086 C14H15O+ 1 199.1117 -15.77
  201.1255 C14H17O+ 1 201.1274 -9.59
  207.1147 C16H15+ 1 207.1168 -10.5
  209.1315 C16H17+ 1 209.1325 -4.6
  213.1274 C15H17O+ 1 213.1274 -0.07
  215.1415 C15H19O+ 1 215.143 -7.35
  219.1371 C14H19O2+ 1 219.138 -4.1
  221.1321 C17H17+ 1 221.1325 -1.84
  223.1476 C17H19+ 1 223.1481 -2.38
  225.1274 C16H17O+ 1 225.1274 0.24
  227.1428 C16H19O+ 1 227.143 -1.13
  229.1589 C16H21O+ 2 229.1587 1.06
  231.1356 C15H19O2+ 1 231.138 -10.14
  239.1423 C17H19O+ 1 239.143 -3.22
  241.1576 C17H21O+ 1 241.1587 -4.69
  242.1616 C16[13]CH21O+ 1 242.1626 -4.3
  243.1375 C16H19O2+ 1 243.138 -2.04
  249.1655 C19H21+ 2 249.1638 7.04
  251.1414 C18H19O+ 1 251.143 -6.39
  263.1407 C19H19O+ 1 263.143 -8.83
  263.178 C20H23+ 1 263.1794 -5.29
  265.16 C19H21O+ 2 265.1587 5.08
  267.174 C19H23O+ 2 267.1743 -1.42
  268.1762 C18[13]CH23O+ 1 268.1782 -7.77
  269.1904 C19H25O+ 2 269.19 1.65
  273.1457 C17H21O3+ 1 273.1485 -10.26
  281.153 C19H21O2+ 1 281.1536 -2.06
  281.1885 C20H25O+ 1 281.19 -5.41
  282.1535 C18[13]CH21O2+ 1 282.1575 -14.15
  282.1951 C19[13]CH25O+ 1 282.1939 4.15
  285.1856 C19H25O2+ 1 285.1849 2.6
  287.2 C19H27O2+ 1 287.2006 -2.1
  291.1729 C21H23O+ 1 291.1743 -5.01
  292.1782 C20[13]CH23O+ 1 292.1782 -0.11
  297.1868 C20H25O2+ 1 297.1849 6.38
  299.2004 C20H27O2+ 1 299.2006 -0.52
  300.205 C20H28O2+ 1 300.2084 -11.14
  309.1845 C21H25O2+ 1 309.1849 -1.29
  310.1874 C20[13]CH25O2+ 1 310.1888 -4.69
  327.196 C21H27O3+ 1 327.1955 1.56
  328.1974 C20[13]CH27O3+ 1 328.1994 -6.08
  329.1937 C17H29O6+ 1 329.1959 -6.63
  329.2041 C17H29O6+ 2 329.1959 24.96
  345.2054 C21H29O4+ 1 345.206 -1.77
  346.2095 C20[13]CH29O4+ 1 346.2099 -1.4
  369.2053 C23H29O4+ 1 369.206 -2.05
  370.2122 C22[13]CH29O4+ 1 370.2099 6.23
  387.2156 C23H31O5+ 1 387.2166 -2.61
  388.2159 C22[13]CH31O5+ 1 388.2205 -11.82
  405.2272 C23H33O6+ 1 405.2272 0.06
  406.2306 C22[13]CH33O6+ 1 406.2311 -1.24
  407.234 C21[13]C2H33O6+ 1 407.2344 -1.08
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  119.0853 500 22
  121.0645 1464 65
  123.0803 376 16
  135.0782 496 22
  143.0866 412 18
  145.1005 344 15
  147.079 832 37
  147.1156 368 16
  149.0934 372 16
  157.1003 544 24
  159.0806 576 25
  159.1146 568 25
  161.095 616 27
  163.1099 816 36
  169.1006 732 32
  171.1156 360 16
  173.0958 484 21
  175.1112 464 20
  183.116 432 19
  185.0953 312 13
  185.1291 664 29
  187.1111 1560 69
  195.1173 352 15
  199.1086 512 22
  201.1255 768 34
  207.1147 376 16
  209.1315 356 15
  213.1274 772 34
  215.1415 692 30
  219.1371 316 14
  221.1321 312 13
  223.1476 516 23
  225.1274 940 41
  227.1428 592 26
  229.1589 660 29
  231.1356 824 36
  239.1423 1696 75
  241.1576 3740 166
  242.1616 776 34
  243.1375 316 14
  249.1655 540 24
  251.1414 800 35
  263.1407 376 16
  263.178 388 17
  265.16 468 20
  267.174 2540 113
  268.1762 828 36
  269.1904 1180 52
  273.1457 484 21
  281.153 1504 67
  281.1885 1724 76
  282.1535 404 18
  282.1951 652 29
  285.1856 700 31
  287.2 760 33
  291.1729 3000 133
  292.1782 880 39
  297.1868 948 42
  299.2004 1240 55
  300.205 536 23
  309.1845 12788 570
  310.1874 3544 158
  327.196 12980 578
  328.1974 3676 163
  329.1937 308 13
  329.2041 548 24
  345.2054 3076 137
  346.2095 712 31
  369.2053 2192 97
  370.2122 644 28
  387.2156 2052 91
  388.2159 640 28
  405.2272 22396 999
  406.2306 7316 326
  407.234 1052 46
//