ACCESSION: MSBNK-BAFG-CSL2311107563
RECORD_TITLE: Progesterone; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-056v-9400000000-6fc4f1c1071050c5e497
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  43.0267 9.8 223
  51.0281 0.8 18
  55.0241 2.8 63
  55.0593 3.8 86
  57.0378 0.5 11
  65.0416 2.9 66
  66.0508 0.8 18
  67.0579 9.1 207
  69.0375 0.8 18
  69.073 4.1 93
  71.0522 0.9 20
  77.0417 22.7 517
  79.0575 42.9 978
  81.0359 1 22
  81.0727 22 501
  82.0449 0.7 15
  83.0512 3.1 70
  91.056 21.5 490
  93.0705 5.4 123
  94.0417 2 45
  95.0497 0.9 20
  95.0867 4.7 107
  97.0663 43.8 999
  103.0536 2.5 57
  105.0709 9.4 214
  107.0479 1.5 34
  107.0867 1.5 34
  108.0582 1 22
  109.0654 42.4 967
  109.1083 0.9 20
  115.0548 3.5 79
  116.0628 0.9 20
  117.0686 2.9 66
  119.0859 3.2 72
  121.066 1.1 25
  123.0805 5 114
  127.053 1.3 29
  128.0624 3.4 77
  129.0692 3.4 77
  130.0761 1.1 25
  131.0856 1.8 41
  133.0993 0.8 18
  141.0706 2.1 47
  142.0776 2.1 47
  143.0846 1.9 43
  144.0917 0.4 9
  145.1004 0.7 15
  147.1167 0.5 11
  152.0636 0.6 13
  153.0718 1.1 25
  155.0851 1.2 27
  157.0991 0.5 11
  165.0695 0.9 20
  167.0859 1.1 25
  169.1025 0.6 13
  178.0802 0.6 13
  183.1156 0.7 15
//