ACCESSION: MSBNK-BAFG-CSL2311107571
RECORD_TITLE: Progesterone; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0a4j-6900000000-9772ad40c9968498c622
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  43.0264 5.1 21
  67.0571 3.8 15
  69.0741 3.7 15
  77.0417 5.4 22
  79.0571 23.2 97
  81.072 21.8 91
  83.0509 8.7 36
  85.0657 2.7 11
  91.0557 9.3 39
  93.071 8.2 34
  95.086 11.3 47
  97.067 188.4 790
  105.0696 9.5 39
  107.0854 7.3 30
  109.066 238.1 999
  117.0689 2.7 11
  119.0848 10.3 43
  121.0658 2.5 10
  121.101 5.3 22
  123.0803 25.7 107
  131.0849 8.8 36
  133.1003 8.2 34
  135.1159 3.4 14
  143.0861 4.2 17
  145.1006 11.5 48
  147.1157 7.4 31
  149.0942 3.2 13
  157.1008 4.9 20
  159.1163 8.3 34
  161.1306 4.2 17
  163.1104 4.1 17
  171.1149 5.5 23
  173.1314 6.3 26
  177.1263 3.7 15
  183.1159 3 12
  185.1315 2.9 12
  187.1454 3.4 14
  197.1298 2.4 10
  199.1457 2.8 11
  239.1783 3.1 13
//