ACCESSION: MSBNK-Athens_Univ-AU283001
RECORD_TITLE: Desonide; 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 2830

CH$NAME: Desonide
CH$NAME: (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₄H₃₂O₆
CH$EXACT_MASS: 416.2198887
CH$SMILES: CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO
CH$IUPAC: InChI=1S/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h7-9,15-17,19-20,25,27H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,20+,22-,23-,24+/m0/s1
CH$LINK: CAS 638-94-8
CH$LINK: CHEBI 204734
CH$LINK: KEGG D03696
CH$LINK: PUBCHEM CID:5311066
CH$LINK: INCHIKEY WBGKWQHBNHJJPZ-LECWWXJVSA-N
CH$LINK: CHEMSPIDER 4470603
CH$LINK: COMPTOX DTXSID7046756

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 9.036 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$FOCUSED_ION: BASE_PEAK 417.2272
MS$FOCUSED_ION: PRECURSOR_M/Z 417.2272
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$SPLASH: splash10-014j-0019700000-90c08e15814bcf4d1a46
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  147.0789 C10H11O+ 1 147.0804 -10.82
  171.0789 C12H11O+ 1 171.0804 -8.91
  173.0949 C12H13O+ 1 173.0961 -6.62
  223.1108 C16H15O+ 1 223.1117 -4.27
  225.1266 C16H17O+ 1 225.1274 -3.55
  226.133 C16H18O+ 1 226.1352 -9.78
  227.1415 C16H19O+ 1 227.143 -6.61
  237.1268 C17H17O+ 1 237.1274 -2.69
  239.1431 C17H19O+ 2 239.143 0.38
  241.1587 C17H21O+ 2 241.1587 0.14
  263.143 C19H19O+ 2 263.143 0
  265.158 C19H21O+ 2 265.1587 -2.49
  277.158 C20H21O+ 2 277.1587 -2.54
  278.1611 C19[13]CH21O+ 1 278.1626 -5.55
  281.1534 C19H21O2+ 1 281.1536 -0.66
  283.1685 C19H23O2+ 1 283.1693 -2.56
  287.1421 C21H19O+ 2 287.143 -3.23
  293.1527 C20H21O2+ 1 293.1536 -3.01
  295.1693 C20H23O2+ 1 295.1693 0.24
  296.172 C19[13]CH23O2+ 1 296.1732 -3.82
  305.1531 C21H21O2+ 1 305.1536 -1.59
  306.1564 C20[13]CH21O2+ 1 306.1575 -3.7
  311.1643 C20H23O3+ 1 311.1642 0.38
  313.1793 C20H25O3+ 1 313.1798 -1.6
  314.1822 C19[13]CH25O3+ 1 314.1837 -4.84
  323.1645 C21H23O3+ 1 323.1642 0.89
  324.1678 C20[13]CH23O3+ 1 324.1681 -0.81
  325.1696 C19[13]C2H23O3+ 1 325.1714 -5.56
  341.1749 C21H25O4+ 1 341.1747 0.35
  342.178 C20[13]CH25O4+ 1 342.1786 -1.98
  343.1809 C19[13]C2H25O4+ 1 343.182 -3.18
  363.1948 C24H27O3+ 1 363.1955 -1.8
  381.2061 C24H29O4+ 1 381.206 0.14
  382.2094 C23[13]CH29O4+ 1 382.2099 -1.3
  399.2171 C24H31O5+ 1 399.2166 1.26
  400.2201 C23[13]CH31O5+ 1 400.2205 -0.98
  401.223 C22[13]C2H31O5+ 1 401.2239 -2.2
  417.2276 C24H33O6+ 1 417.2272 1.13
  418.2311 C23[13]CH33O6+ 1 418.2311 0.18
  419.234 C22[13]C2H33O6+ 1 419.2344 -0.98
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  147.0789 10148 17
  171.0789 3376 5
  173.0949 11400 19
  223.1108 4392 7
  225.1266 12644 21
  226.133 8776 14
  227.1415 7516 12
  237.1268 3480 5
  239.1431 3828 6
  241.1587 4476 7
  263.143 8280 13
  265.158 11508 19
  277.158 11992 20
  278.1611 3152 5
  281.1534 6200 10
  283.1685 5916 9
  287.1421 3944 6
  293.1527 6312 10
  295.1693 37124 62
  296.172 7372 12
  305.1531 37272 62
  306.1564 8620 14
  311.1643 4560 7
  313.1793 12628 21
  314.1822 3736 6
  323.1645 154344 259
  324.1678 34260 57
  325.1696 3760 6
  341.1749 143720 241
  342.178 36204 60
  343.1809 4516 7
  363.1948 3972 6
  381.2061 17564 29
  382.2094 6920 11
  399.2171 593528 999
  400.2201 140152 235
  401.223 17232 29
  417.2276 556600 936
  418.2311 151080 254
  419.234 19840 33
//