ACCESSION: MSBNK-Athens_Univ-AU281301
RECORD_TITLE: Medroxyprogesteroneacetate; 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 2813
CH$NAME: Medroxyprogesteroneacetate
CH$NAME: Medroxyprogesterone acetate
CH$NAME: [(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H34O4
CH$EXACT_MASS: 386.2457096
CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12
CH$IUPAC: InChI=1S/C24H34O4/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/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1
CH$LINK: CAS
71-58-9
CH$LINK: CHEBI
6716
CH$LINK: KEGG
C08150
CH$LINK: PUBCHEM
CID:6279
CH$LINK: INCHIKEY
PSGAAPLEWMOORI-PEINSRQWSA-N
CH$LINK: CHEMSPIDER
6043
CH$LINK: COMPTOX
DTXSID0025527
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.965 min
AC$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 387.2528
MS$FOCUSED_ION: PRECURSOR_M/Z 387.253
MS$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$SPLASH: splash10-000i-0009000000-60f5aff603a9fee24054
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
267.1732 C19H23O+ 1 267.1743 -4.41
285.2208 C20H29O+ 1 285.2213 -1.68
325.2155 C22H29O2+ 1 325.2162 -2.04
326.2194 C21[13]CH29O2+ 1 326.2201 -2.14
327.2317 C22H31O2+ 1 327.2319 -0.51
328.2349 C21[13]CH31O2+ 1 328.2358 -2.76
385.2376 C24H33O4+ 1 385.2373 0.62
386.2408 C23[13]CH33O4+ 1 386.2412 -1.09
387.2533 C24H35O4+ 1 387.253 0.85
388.2564 C23[13]CH35O4+ 1 388.2569 -1.25
389.2591 C22[13]C2H35O4+ 1 389.2602 -2.92
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
267.1732 15472 6
285.2208 43260 19
325.2155 61980 27
326.2194 19776 8
327.2317 334208 147
328.2349 67492 29
385.2376 359364 158
386.2408 118136 52
387.2533 2264968 999
388.2564 539304 237
389.2591 59740 26
//
