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MassBank Record: MSBNK-Athens_Univ-AU283501

Dexamethasone-21-acetate; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Athens_Univ-AU283501
RECORD_TITLE: Dexamethasone-21-acetate; 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 2835

CH$NAME: Dexamethasone-21-acetate
CH$NAME: Dexamethasone acetate
CH$NAME: [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H31FO6
CH$EXACT_MASS: 434.2104669
CH$SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O
CH$IUPAC: InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17+,18+,19+,21+,22+,23+,24+/m1/s1
CH$LINK: CAS 1177-87-3
CH$LINK: CHEBI 4463
CH$LINK: KEGG C08174
CH$LINK: PUBCHEM CID:236702
CH$LINK: INCHIKEY AKUJBENLRBOFTD-RPRRAYFGSA-N
CH$LINK: CHEMSPIDER 206624
CH$LINK: COMPTOX DTXSID8022901

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 8.685 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$FOCUSED_ION: BASE_PEAK 435.2176
MS$FOCUSED_ION: PRECURSOR_M/Z 435.2177
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$SPLASH: splash10-00kr-0002900000-3cba403c1f57bcaa64f7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  147.0792 C10H11O+ 2 147.0804 -8.69
  187.0747 C12H11O2+ 2 187.0754 -3.64
  213.1265 C15H17O+ 2 213.1274 -4.27
  223.1113 C16H15O+ 2 223.1117 -1.88
  225.1266 C16H17O+ 2 225.1274 -3.64
  237.1257 C17H17O+ 2 237.1274 -7.26
  253.1581 C18H21O+ 2 253.1587 -2.27
  263.1426 C19H19O+ 3 263.143 -1.8
  275.1418 C20H19O+ 2 275.143 -4.54
  279.1375 C19H19O2+ 2 279.138 -1.81
  281.1534 C19H21O2+ 2 281.1536 -0.58
  293.1534 C20H21O2+ 2 293.1536 -0.65
  294.1569 C19[13]CH21O2+ 1 294.1575 -2.24
  297.1472 C19H21O3+ 2 297.1485 -4.5
  303.1373 C21H19O2+ 2 303.138 -2.05
  309.1473 C20H21O3+ 2 309.1485 -4
  311.1641 C20H23O3+ 2 311.1642 -0.18
  312.1675 C19[13]CH23O3+ 1 312.1681 -1.72
  321.1478 C21H21O3+ 2 321.1485 -2.38
  322.1505 C20[13]CH21O3+ 1 322.1524 -6.07
  327.1589 C20H23O4+ 3 327.1591 -0.67
  329.1739 C20H25O4+ 3 329.1747 -2.58
  339.1589 C21H23O4+ 2 339.1591 -0.59
  340.1619 C20[13]CH23O4+ 1 340.163 -3.21
  341.1577 C21H22FO3+ 2 341.1547 8.55
  343.1527 C20H23O5+ 3 343.154 -3.8
  355.1546 C21H23O5+ 2 355.154 1.59
  357.1694 C21H25O5+ 2 357.1697 -0.58
  358.1725 C20[13]CH25O5+ 1 358.1736 -3.02
  359.1683 C21H24FO4+ 2 359.1653 8.29
  397.201 C24H29O5+ 2 397.201 0.22
  398.2037 C23[13]CH29O5+ 1 398.2049 -2.9
  399.206 C22[13]C2H29O5+ 1 399.2082 -5.59
  415.2118 C24H31O6+ 1 415.2115 0.73
  416.2151 C23[13]CH31O6+ 1 416.2154 -0.78
  417.2164 C22[13]C2H31O6+ 1 417.2188 -5.7
  435.2182 C24H32FO6+ 1 435.2177 1.1
  436.2212 C23[13]CH32FO6+ 1 436.2216 -1
  437.2246 C22[13]C2H32FO6+ 1 437.225 -0.87
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  147.0792 3496 6
  187.0747 2652 5
  213.1265 4092 8
  223.1113 3216 6
  225.1266 6632 13
  237.1257 2644 5
  253.1581 2656 5
  263.1426 3036 5
  275.1418 3332 6
  279.1375 5128 10
  281.1534 5716 11
  293.1534 10272 20
  294.1569 2744 5
  297.1472 4868 9
  303.1373 4916 9
  309.1473 3944 7
  311.1641 22832 44
  312.1675 4944 9
  321.1478 23236 45
  322.1505 4976 9
  327.1589 4220 8
  329.1739 4284 8
  339.1589 65232 128
  340.1619 14196 27
  341.1577 6036 11
  343.1527 4240 8
  355.1546 2852 5
  357.1694 63824 125
  358.1725 15332 30
  359.1683 5136 10
  397.201 79936 157
  398.2037 22392 44
  399.206 3416 6
  415.2118 478608 941
  416.2151 105704 207
  417.2164 18780 36
  435.2182 507788 999
  436.2212 115924 228
  437.2246 17116 33
//

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