ACCESSION: MSBNK-UFZ-WANA242803B085PH
RECORD_TITLE: Medroxyprogesteroneacetate; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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: 386.245709568
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-400
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.421 min

MS$FOCUSED_ION: BASE_PEAK 315.2317
MS$FOCUSED_ION: PRECURSOR_M/Z 387.253
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10381708
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 3.11.2

PK$SPLASH: splash10-002r-0029000000-3614452afaebcde481a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  97.0648 C6H9O+ 1 97.0648 0.4
  111.0805 C7H11O+ 1 111.0804 0.28
  123.0805 C8H11O+ 1 123.0804 0.35
  137.0959 C9H13O+ 1 137.0961 -1.38
  145.1012 C11H13+ 1 145.1012 -0.02
  171.1165 C13H15+ 1 171.1168 -2.09
  173.1323 C13H17+ 1 173.1325 -1.26
  175.148 C13H19+ 1 175.1481 -0.97
  205.1587 C14H21O+ 1 205.1587 -0.19
  231.1749 C16H23O+ 1 231.1743 2.57
  245.1894 C17H25O+ 1 245.19 -2.38
  257.1536 C17H21O2+ 1 257.1536 0.09
  267.2108 C20H27+ 1 267.2107 0.33
  283.2055 C20H27O+ 1 283.2056 -0.59
  285.2211 C20H29O+ 1 285.2213 -0.69
  309.2209 C22H29O+ 1 309.2213 -1.34
  327.2316 C22H31O2+ 1 327.2319 -0.93
  387.2526 C24H35O4+ 1 387.253 -0.89
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  97.0648 5296.2 42
  111.0805 2154.6 17
  123.0805 12884.9 103
  137.0959 1990.6 15
  145.1012 1440.9 11
  171.1165 1301.2 10
  173.1323 1720.5 13
  175.148 2195.4 17
  205.1587 6050.2 48
  231.1749 1577.7 12
  245.1894 1568.6 12
  257.1536 3016.6 24
  267.2108 6540.4 52
  283.2055 3152.4 25
  285.2211 35797 287
  309.2209 8207.5 65
  327.2316 124504.6 999
  387.2526 120833.4 969
//