ACCESSION: MSBNK-Antwerp_Univ-METOX_N108759_63A5
RECORD_TITLE: Progesterone; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-CH3]-
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 1087

CH$NAME: Progesterone
CH$NAME: (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₁H₃₀O₂
CH$EXACT_MASS: 314.2246
CH$SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
CH$IUPAC: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1
CH$LINK: CAS 57-83-0
CH$LINK: CHEBI 17026
CH$LINK: KEGG D00066
CH$LINK: LIPIDMAPS LMST02030159
CH$LINK: PUBCHEM CID:5994
CH$LINK: INCHIKEY RJKFOVLPORLFTN-LEKSSAKUSA-N
CH$LINK: CHEMSPIDER 5773

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 82-1471
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.237 min
AC$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$FOCUSED_ION: BASE_PEAK 980.0164
MS$FOCUSED_ION: PRECURSOR_M/Z 299.2017
MS$FOCUSED_ION: PRECURSOR_TYPE [M-CH3]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 13591
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$SPLASH: splash10-0002-0290000000-ae0839218a6b623a15ef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  111.0802 C7H11O- 1 111.0815 -12.07
  299.2012 C20H27O2- 1 299.2017 -1.51
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  111.0802 78 316
  299.2012 245.9 999
//