ACCESSION: MSBNK-Athens_Univ-AU282701
RECORD_TITLE: Dydrogesterone; 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 2827
CH$NAME: Dydrogesterone
CH$NAME: (8S,9R,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H28O2
CH$EXACT_MASS: 312.2089301
CH$SMILES: [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@@]12C
CH$IUPAC: InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,12,16-19H,6-11H2,1-3H3/t16-,17+,18-,19+,20+,21+/m0/s1
CH$LINK: CAS
152-62-5
CH$LINK: CHEBI
31527
CH$LINK: KEGG
D01217
CH$LINK: PUBCHEM
CID:9051
CH$LINK: INCHIKEY
JGMOKGBVKVMRFX-HQZYFCCVSA-N
CH$LINK: CHEMSPIDER
8699
CH$LINK: COMPTOX
DTXSID1022974
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 10.691 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$FOCUSED_ION: BASE_PEAK 313.2161
MS$FOCUSED_ION: PRECURSOR_M/Z 313.2162
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: splash10-03di-0019000000-248388f44de7520a3635
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
229.1576 C16H21O+ 1 229.1587 -4.76
239.142 C17H19O+ 1 239.143 -4.4
253.1945 C19H25+ 1 253.1951 -2.31
255.1737 C18H23O+ 1 255.1743 -2.52
269.1892 C19H25O+ 1 269.19 -3.07
271.205 C19H27O+ 1 271.2056 -2.39
277.1946 C21H25+ 1 277.1951 -1.84
295.2055 C21H27O+ 1 295.2056 -0.54
296.2089 C20[13]CH27O+ 1 296.2095 -2.3
313.2163 C21H29O2+ 1 313.2162 0.3
314.2195 C20[13]CH29O2+ 1 314.2201 -1.8
315.2223 C19[13]C2H29O2+ 1 315.2235 -3.85
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
229.1576 14948 7
239.142 9828 5
253.1945 21496 11
255.1737 10136 5
269.1892 12744 6
271.205 18356 9
277.1946 14644 7
295.2055 159440 82
296.2089 35444 18
313.2163 1934260 999
314.2195 389716 201
315.2223 34516 17
//
