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MassBank Record: MSBNK-Athens_Univ-AU280801

Drospirenone; 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-AU280801
RECORD_TITLE: Drospirenone; 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 2808

CH$NAME: Drospirenone
CH$NAME: (1R,2R,4R,10R,11S,14S,15S,16S,18S,19S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15,5`-oxolane]-2`,7-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H30O3
CH$EXACT_MASS: 366.2194948
CH$SMILES: [H][C@@]12[C@@H]3C[C@@H]3[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H]2C[C@H]2C2=CC(=O)CC[C@]12C
CH$IUPAC: InChI=1S/C24H30O3/c1-22-6-3-12(25)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(26)27-24/h9,13-16,18,20-21H,3-8,10-11H2,1-2H3/t13-,14+,15-,16+,18+,20-,21+,22-,23+,24+/m1/s1
CH$LINK: CAS 67392-87-4
CH$LINK: CHEBI 50838
CH$LINK: KEGG D03917
CH$LINK: PUBCHEM CID:68873
CH$LINK: INCHIKEY METQSPRSQINEEU-HXCATZOESA-N
CH$LINK: CHEMSPIDER 62105
CH$LINK: COMPTOX DTXSID7046465

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 9.560 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$FOCUSED_ION: BASE_PEAK 367.2272
MS$FOCUSED_ION: PRECURSOR_M/Z 367.2268
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$SPLASH: splash10-014i-0009000000-9878d93f88c56b05fbee
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  349.2156 C24H29O2+ 1 349.2162 -1.79
  367.227 C24H31O3+ 1 367.2268 0.71
  368.2302 C23[13]CH31O3+ 1 368.2307 -1.31
  369.2327 C22[13]C2H31O3+ 1 369.234 -3.64
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  349.2156 13536 7
  367.227 1757916 999
  368.2302 372928 211
  369.2327 42272 24
//

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