ACCESSION: MSBNK-Antwerp_Univ-METOX_N100727_B8BB
RECORD_TITLE: Medroxyprogesterone; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]-
DATE: 2022.04.09
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1007
CH$NAME: Medroxyprogesterone
CH$NAME: 17-Hydroxy-6-methylpregn-4-ene-3,20-dione
CH$NAME: (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C22H32O3
CH$EXACT_MASS: 344.2351
CH$SMILES: CC1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O)C)[C@@]4(C1=CC(=O)CC4)C
CH$IUPAC: InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13?,16-,17+,18+,20-,21+,22+/m1/s1
CH$LINK: CAS
14423-24-6
CH$LINK: PUBCHEM
CID:203441
CH$LINK: INCHIKEY
FRQMUZJSZHZSGN-NJMUXRGYSA-N
CH$LINK: CHEMSPIDER
176204
AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 83-1658
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.186 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate
MS$FOCUSED_ION: BASE_PEAK 223.0281
MS$FOCUSED_ION: PRECURSOR_M/Z 343.2279
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 23848
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1
PK$SPLASH: splash10-0002-0095000000-e2991e8c03039b7377a9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
83.0511 C5H7O- 1 83.0502 10.62
217.158 C15H21O- 1 217.1598 -8.06
243.1753 C17H23O- 1 243.1754 -0.45
271.2093 C19H27O- 1 271.2067 9.26
299.2024 C20H27O2- 1 299.2017 2.39
313.2136 C21H29O2- 1 313.2173 -11.71
315.2305 C21H31O2- 1 315.233 -7.75
317.019 C22H5O3- 1 317.0244 -17.15
325.216 C22H29O2- 1 325.2173 -4.01
326.2214 C22H30O2- 1 326.2251 -11.56
343.2276 C22H31O3- 1 343.2279 -0.65
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
83.0511 37.1 20
217.158 57.6 31
243.1753 196.8 107
271.2093 117 63
299.2024 1835.6 999
313.2136 90.7 49
315.2305 446.6 243
317.019 21.8 11
325.216 429.2 233
326.2214 325.8 177
343.2276 103 56
//
