MassBank Record: AU107702



 Progesterone; 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) \n

ACCESSION: AU107702
RECORD_TITLE: Progesterone; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.20
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 1077

CH$NAME: Progesterone CH$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$LINK: KEGG C00410 CH$LINK: LIPIDMAPS LMST02030159 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$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 11.048 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$FOCUSED_ION: BASE_PEAK 315.234 MS$FOCUSED_ION: PRECURSOR_M/Z 315.2319 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: splash10-014i-0139000000-6b47f75a44df3e20fa3b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 109.0653 C7H9O+ 1 109.0648 4.91 121.1012 C9H13+ 1 121.1012 -0.19 123.0809 C8H11O+ 1 123.0804 3.49 133.1008 C10H13+ 1 133.1012 -2.77 135.1167 C10H15+ 1 135.1168 -0.6 137.0964 C9H13O+ 1 137.0961 2.33 145.1013 C11H13+ 1 145.1012 1.11 147.1176 C11H15+ 1 147.1168 5.26 159.1174 C12H15+ 1 159.1168 3.53 161.1334 C12H17+ 1 161.1325 5.9 163.1127 C11H15O+ 1 163.1117 5.96 171.1171 C13H15+ 1 171.1168 1.79 173.1333 C13H17+ 1 173.1325 4.63 175.1127 C12H15O+ 1 175.1117 5.68 175.1489 C13H19+ 1 175.1481 4.46 177.128 C12H17O+ 1 177.1274 3.25 185.1337 C14H17+ 1 185.1325 6.57 187.1482 C14H19+ 1 187.1481 0.58 189.1276 C13H17O+ 1 189.1274 1.21 189.1642 C14H21+ 1 189.1638 2.37 191.1441 C13H19O+ 1 191.143 5.53 201.165 C15H21+ 1 201.1638 5.86 203.1431 C14H19O+ 1 203.143 0.15 213.1647 C16H21+ 1 213.1638 4.13 215.1437 C15H19O+ 1 215.143 2.9 215.18 C16H23+ 1 215.1794 2.82 219.1753 C15H23O+ 1 219.1743 4.47 223.1491 C17H19+ 1 223.1481 4.46 227.1802 C17H23+ 1 227.1794 3.42 229.1602 C16H21O+ 1 229.1587 6.7 233.1925 C16H25O+ 1 233.19 10.83 239.1802 C18H23+ 1 239.1794 3.07 241.16 C17H21O+ 1 241.1587 5.27 245.1909 C17H25O+ 1 245.19 3.51 253.1953 C19H25+ 1 253.1951 0.95 255.2112 C19H27+ 1 255.2107 1.8 256.0921 C19H12O+ 1 256.0883 15.03 256.2148 C18[13]CH27+ 1 256.2146 0.59 257.0941 C18[13]CH12O+ 1 257.0922 7.37 257.1908 C18H25O+ 1 257.19 3.12 271.2073 C19H27O+ 1 271.2056 6.28 273.2228 C19H29O+ 1 273.2213 5.63 274.2263 C18[13]CH29O+ 1 274.2252 3.99 279.2131 C21H27+ 1 279.2107 8.49 280.2159 C20[13]CH27+ 1 280.2146 4.46 297.2228 C21H29O+ 1 297.2213 5.19 298.2252 C20[13]CH29O+ 1 298.2252 0.01 315.2342 C21H31O2+ 1 315.2319 7.39 316.2371 C20[13]CH31O2+ 1 316.2358 4.3 317.24 C19[13]C2H31O2+ 1 317.2391 2.64 PK$NUM_PEAK: 50 PK$PEAK: m/z int. rel.int. 109.0653 1560 5 121.1012 1668 6 123.0809 7024 25 133.1008 2772 10 135.1167 1596 5 137.0964 2752 10 145.1013 3184 11 147.1176 3908 14 159.1174 3912 14 161.1334 2644 9 163.1127 3304 12 171.1171 2884 10 173.1333 4532 16 175.1127 1412 5 175.1489 1888 6 177.128 4848 17 185.1337 1392 5 187.1482 2504 9 189.1276 3308 12 189.1642 1848 6 191.1441 2372 8 201.165 4896 17 203.1431 1416 5 213.1647 2684 9 215.1437 2364 8 215.18 5220 19 219.1753 2600 9 223.1491 2180 7 227.1802 2984 10 229.1602 2848 10 233.1925 3612 13 239.1802 5968 21 241.16 2048 7 245.1909 3556 13 253.1953 3220 11 255.2112 7832 28 256.0921 9752 35 256.2148 1644 6 257.0941 2680 9 257.1908 1952 7 271.2073 1440 5 273.2228 6620 24 274.2263 1392 5 279.2131 10104 36 280.2159 2956 10 297.2228 37340 136 298.2252 8228 30 315.2342 272864 999 316.2371 55648 203 317.24 6236 22 //

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