ACCESSION: MSBNK-LCSB-LU055001
RECORD_TITLE: Progesterone; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 550
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9851
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9849
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

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$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₃₀O₂
CH$EXACT_MASS: 314.2246
CH$SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
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 C00410
CH$LINK: LIPIDMAPS LMST02030159
CH$LINK: PUBCHEM CID:5994
CH$LINK: INCHIKEY RJKFOVLPORLFTN-LEKSSAKUSA-N
CH$LINK: CHEMSPIDER 5773

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.764 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 315.2319
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5257795.8125
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 2.99.2

PK$SPLASH: splash10-014i-0009000000-94dadc6cfa8f31fa4936
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.0492 C5H7O+ 1 83.0491 0.4
  85.0647 C5H9O+ 1 85.0648 -0.97
  97.0648 C6H9O+ 1 97.0648 -0.25
  109.0647 C7H9O+ 1 109.0648 -0.49
  123.0801 C8H11O+ 1 123.0804 -2.71
  215.1429 C15H19O+ 1 215.143 -0.84
  215.1792 C16H23+ 1 215.1794 -0.88
  219.1744 C15H23O+ 1 219.1743 0.05
  229.1587 C16H21O+ 1 229.1587 0.24
  233.1895 C16H25O+ 1 233.19 -2.22
  239.179 C18H23+ 1 239.1794 -1.8
  241.1589 C17H21O+ 1 241.1587 0.76
  245.1901 C17H25O+ 1 245.19 0.34
  255.2113 C19H27+ 1 255.2107 2.12
  273.221 C19H29O+ 1 273.2213 -0.89
  279.211 C21H27+ 1 279.2107 1.06
  297.2213 C21H29O+ 1 297.2213 -0.03
  315.2318 C21H31O2+ 1 315.2319 -0.24
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  83.0492 11344.9 2
  85.0647 11816.7 2
  97.0648 324085.4 67
  109.0647 140340.1 29
  123.0801 13393.6 2
  215.1429 8344.6 1
  215.1792 8272.3 1
  219.1744 6365.5 1
  229.1587 5098.1 1
  233.1895 13377.8 2
  239.179 10568.6 2
  241.1589 5400.1 1
  245.1901 8470.5 1
  255.2113 13798.6 2
  273.221 14820.9 3
  279.211 27724.1 5
  297.2213 142054 29
  315.2318 4808258 999
//