ACCESSION: MSBNK-BAFG-CSL2311107564
RECORD_TITLE: Progesterone; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-004i-9200000000-ebf3311320017ccf8534
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  43.0272 9.2 328
  43.0559 0.6 21
  51.0284 1.9 67
  55.0235 2.6 92
  55.0602 2 71
  57.0364 0.6 21
  65.0424 6 214
  66.0511 1.3 46
  67.0574 5.4 192
  69.0367 0.7 24
  69.0728 2.1 74
  77.0415 28 999
  78.0483 0.8 28
  79.0574 23.6 842
  81.0358 0.8 28
  81.0722 8.1 288
  82.0444 0.8 28
  83.0507 1 35
  91.0555 14.9 531
  93.0698 1.8 64
  94.0441 1.9 67
  95.0556 0.6 21
  95.0862 1.6 57
  97.0655 17.6 627
  103.0548 2.3 82
  105.0695 4.4 156
  107.0489 1.4 49
  108.0564 0.8 28
  109.0646 11.7 417
  109.0969 0.4 14
  115.0537 3.9 139
  115.0679 0.4 14
  116.0614 1.1 39
  117.0715 0.9 32
  119.0842 0.5 17
  123.0798 1.7 60
  127.0527 0.7 24
  128.061 4.2 149
  129.071 2.1 74
  130.078 0.6 21
  131.0863 0.7 24
  141.0685 1.7 60
  152.061 0.8 28
  153.0712 1 35
  155.0832 0.6 21
  165.0675 0.6 21
  178.0768 0.7 24
//