MassBank Record: AU107730

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Progesterone; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+Na]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU107730
RECORD_TITLE: Progesterone; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+Na]+
DATE: 2016.02.28
AUTHORS: Nikiforos Alygizakis, 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 1077

CH$NAME: Progesterone CH$NAME: (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C21H30O2 CH$EXACT_MASS: 314.2245802 CH$SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C CH$IUPAC: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 CH$LINK: CAS 57-83-0 CH$LINK: CHEBI 17026 CH$LINK: PUBCHEM CID:5994 CH$LINK: INCHIKEY RJKFOVLPORLFTN-LEKSSAKUSA-N CH$LINK: CHEMSPIDER 5773 CH$LINK: COMPTOX DTXSID3022370
AC$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$CHROMATOGRAPHY: RETENTION_TIME 11.058 min AC$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 315.2337 MS$FOCUSED_ION: PRECURSOR_M/Z 337.2138 MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-000i-0009000000-1c77dfbe9ca9052e1302 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 318.193 C21H27NaO+ 1 318.1954 -7.44 319.0802 C21H12NaO2+ 1 319.073 22.67 337.2162 C21H30NaO2+ 1 337.2138 7.13 338.2201 C20[13]CH30NaO2+ 1 338.2177 7.01 339.224 C19[13]C2H30NaO2+ 1 339.2211 8.76 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 318.193 360 13 319.0802 876 33 337.2162 26488 999 338.2201 5956 224 339.224 888 33 //