ACCESSION: MSBNK-Athens_Univ-AU281401
RECORD_TITLE: Megestrol-17-acetate; 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 2814
CH$NAME: Megestrol-17-acetate
CH$NAME: Megestrol acetate
CH$NAME: [(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H32O4
CH$EXACT_MASS: 384.2300595
CH$SMILES: CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)=O
CH$IUPAC: InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h12-13,18-20H,6-11H2,1-5H3/t18-,19+,20+,22-,23+,24+/m1/s1
CH$LINK: CAS
595-33-5
CH$LINK: KEGG
C08151
CH$LINK: LIPIDMAPS
LMST02030118
CH$LINK: PUBCHEM
CID:11683
CH$LINK: INCHIKEY
RQZAXGRLVPAYTJ-GQFGMJRRSA-N
CH$LINK: CHEMSPIDER
11192
CH$LINK: COMPTOX
DTXSID9040683
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.865 min
AC$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 385.2378
MS$FOCUSED_ION: PRECURSOR_M/Z 385.2373
MS$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$SPLASH: splash10-000i-0009000000-e55891bee82fb5dd9c95
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
255.1737 C18H23O+ 1 255.1743 -2.33
265.1947 C20H25+ 1 265.1951 -1.57
267.1738 C19H23O+ 1 267.1743 -1.88
268.1771 C18[13]CH23O+ 1 268.1782 -4.19
283.2045 C20H27O+ 1 283.2056 -4.09
307.2051 C22H27O+ 1 307.2056 -1.71
325.2163 C22H29O2+ 1 325.2162 0.38
326.2197 C21[13]CH29O2+ 1 326.2201 -1.25
385.2383 C24H33O4+ 1 385.2373 2.49
386.2412 C23[13]CH33O4+ 1 386.2412 -0.23
387.2442 C22[13]C2H33O4+ 1 387.2446 -1
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
255.1737 14888 6
265.1947 25752 10
267.1738 72756 29
268.1771 14464 5
283.2045 12452 5
307.2051 15600 6
325.2163 413928 169
326.2197 86772 35
385.2383 2433440 999
386.2412 789352 324
387.2442 74884 30
//
