ACCESSION: MSBNK-BAFG-CSL2311107567
RECORD_TITLE: Progesterone; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0a6s-9600000000-78219c4ecbf1195f1d2d
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  43.0274 9.4 121
  53.0443 1.7 21
  55.0237 2.9 37
  55.0604 2.3 29
  65.0424 2.7 34
  66.0511 1 12
  67.0581 8.9 115
  69.0729 4.2 54
  77.0415 16.9 218
  79.0575 40.7 525
  81.0391 1.5 19
  81.0728 26.3 339
  83.0513 4.2 54
  91.0558 17.8 230
  93.0717 6.5 84
  94.042 1.4 18
  95.0518 1.3 16
  95.0866 7.2 93
  97.0667 73.2 946
  103.0539 1.5 19
  105.0704 10.9 140
  107.0484 1.6 20
  107.0845 3.3 42
  108.0562 0.8 10
  109.0656 77.3 999
  109.1001 1.2 15
  115.0536 2 25
  116.0631 1 12
  117.0691 3.4 43
  119.0851 5.7 73
  121.0633 1.5 19
  121.1015 1 12
  123.0795 10 129
  128.0606 2.7 34
  129.0691 3.2 41
  130.0792 1.3 16
  131.0852 5.4 69
  133.1002 1.8 23
  141.0722 1.1 14
  142.0776 1.7 21
  143.086 2.8 36
  144.0932 1.8 23
  145.0992 2.6 33
  155.0844 1.2 15
  157.0994 1.9 24
  159.1165 1.2 15
  165.0683 0.8 10
  167.0857 0.9 11
  173.1306 0.9 11
  183.1173 1 12
//