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MassBank Record: MSBNK-Athens_Univ-AU210102

Fludrocortisone acetate; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+

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

ACCESSION: MSBNK-Athens_Univ-AU210102
RECORD_TITLE: Fludrocortisone acetate; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.21
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 2101

CH$NAME: Fludrocortisone acetate
CH$NAME: [2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C23H31FO6
CH$EXACT_MASS: 422.2104669
CH$SMILES: CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)CC[C@@]43C)F)O)C)O
CH$IUPAC: InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1
CH$LINK: CAS 514-36-3
CH$LINK: CHEBI 5102
CH$LINK: KEGG C08186
CH$LINK: LIPIDMAPS LMST02030122
CH$LINK: PUBCHEM CID:225609
CH$LINK: INCHIKEY SYWHXTATXSMDSB-GSLJADNHSA-N
CH$LINK: CHEMSPIDER 196144
CH$LINK: COMPTOX DTXSID2023062

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 8.633 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$FOCUSED_ION: BASE_PEAK 347.2243
MS$FOCUSED_ION: PRECURSOR_M/Z 423.2177
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$SPLASH: splash10-00di-0001900000-5a1b196d25ef46ae99aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0643 C8H9O+ 2 121.0648 -4.16
  181.1028 C11H14FO+ 3 181.1023 2.69
  213.1293 C12H18FO2+ 3 213.1285 3.71
  221.1329 C17H17+ 3 221.1325 1.85
  227.1411 C16H19O+ 2 227.143 -8.68
  239.1445 C14H20FO2+ 3 239.1442 1.3
  241.1588 C17H21O+ 3 241.1587 0.45
  247.1461 C19H19+ 2 247.1481 -8.38
  257.155 C14H22FO3+ 2 257.1547 0.89
  265.1595 C16H22FO2+ 3 265.1598 -1.17
  267.1754 C16H24FO2+ 3 267.1755 -0.16
  279.1761 C17H24FO2+ 3 279.1755 2.18
  283.1718 C16H24FO3+ 2 283.1704 4.88
  284.1787 C16H25FO3+ 2 284.1782 1.6
  285.1855 C16H26FO3+ 2 285.186 -1.94
  297.1873 C17H26FO3+ 2 297.186 4.14
  307.1698 C21H23O2+ 2 307.1693 1.65
  308.1738 C21H24O2+ 2 308.1771 -10.59
  325.1818 C18H26FO4+ 2 325.181 2.55
  326.1857 C21H26O3+ 2 326.1876 -6.01
  343.1921 C18H28FO5+ 2 343.1915 1.73
  344.2001 C18H29FO5+ 2 344.1994 2.09
  345.1911 C21H26FO3+ 1 345.186 14.55
  361.2007 C21H29O5+ 2 361.201 -0.58
  367.1934 C20H28FO5+ 2 367.1915 5.15
  385.2032 C20H30FO6+ 2 385.2021 2.95
  386.2183 C20H31FO6+ 2 386.2099 21.76
  403.2145 C23H31O6+ 1 403.2115 7.48
  405.2075 C23H30FO5+ 1 405.2072 0.84
  423.2211 C23H32FO6+ 1 423.2177 7.96
  424.2252 C22[13]CH32FO6+ 1 424.2216 8.3
  425.2256 C21[13]C2H32FO6+ 1 425.225 1.44
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  121.0643 536 5
  181.1028 800 8
  213.1293 604 6
  221.1329 632 6
  227.1411 484 5
  239.1445 2492 26
  241.1588 500 5
  247.1461 568 5
  257.155 864 9
  265.1595 940 9
  267.1754 680 7
  279.1761 972 10
  283.1718 852 8
  284.1787 608 6
  285.1855 576 6
  297.1873 672 7
  307.1698 2336 24
  308.1738 636 6
  325.1818 3632 38
  326.1857 1000 10
  343.1921 4228 44
  344.2001 612 6
  345.1911 664 6
  361.2007 476 5
  367.1934 832 8
  385.2032 1996 20
  386.2183 528 5
  403.2145 1012 10
  405.2075 556 5
  423.2211 94996 999
  424.2252 25576 268
  425.2256 4172 43
//

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