ACCESSION: MSBNK-BAFG-CSL2311107573
RECORD_TITLE: Progesterone; LC-ESI-QTOF; MS2; 30 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Progesterone
CH$COMPOUND_CLASS: Pharmaceutical
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: INCHIKEY RJKFOVLPORLFTN-LEKSSAKUSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.796 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 315.2319
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0a4j-5910000000-385618b717a054a792f5
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  79.0571 8.7 35
  81.0723 8.9 36
  83.0516 7.4 30
  85.0677 6.3 25
  91.0547 3.3 13
  93.0722 4.3 17
  95.0868 6.9 28
  97.0672 220 893
  105.0697 5.2 21
  107.0862 5.2 21
  109.0664 246.1 999
  109.1029 5.9 23
  119.0851 7.6 30
  121.1014 7.9 32
  123.0807 22.8 92
  131.0861 5.6 22
  133.1006 7.7 31
  135.116 5.4 21
  137.095 4.9 19
  145.1009 10 40
  147.1168 9.2 37
  149.1316 3 12
  157.1008 5 20
  159.1164 10 40
  161.1321 6.6 26
  163.1109 7.4 30
  171.1171 7.5 30
  173.1322 11.3 45
  175.1476 3.6 14
  177.1268 9.8 39
  183.1149 3 12
  185.1314 5.8 23
  187.1473 6.5 26
  189.1271 6.2 25
  191.1424 3.8 15
  197.1324 3.6 14
  199.1475 4.6 18
  201.1641 6.6 26
  213.1629 6.5 26
  215.1446 2.6 10
  215.1796 8.3 33
  223.147 4.6 18
  227.178 5 20
  229.1575 2.9 11
  237.1649 3.1 12
  239.1785 11 44
  241.1575 4.6 18
  245.1886 3.7 15
//