ACCESSION: MSBNK-BAFG-CSL2311107572
RECORD_TITLE: Progesterone; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-004i-9200000000-e2a1217c33f5d28a1487
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  43.0269 8.9 320
  43.0573 0.7 25
  55.0227 3.3 119
  55.0498 0.4 14
  57.0391 0.9 32
  65.0429 7.2 259
  66.0495 0.8 28
  67.0585 3.8 137
  69.0373 0.4 14
  69.0741 1.9 68
  77.0421 27.7 999
  78.0491 0.6 21
  79.0577 19.5 703
  80.0629 0.5 18
  81.0395 1 36
  81.0724 5.1 183
  82.0462 0.7 25
  83.0591 0.6 21
  91.0564 11.5 414
  91.0743 1 36
  93.0705 0.9 32
  94.0426 1 36
  95.0594 0.4 14
  95.0855 1.2 43
  97.0656 11.3 407
  103.0554 1.5 54
  105.0713 2.2 79
  107.0494 1.1 39
  109.0646 6.6 238
  115.054 4.2 151
  116.0631 0.6 21
  117.0699 0.7 25
  123.0811 0.8 28
  127.0535 0.9 32
  128.0618 4.4 158
  129.0682 1.3 46
  141.0687 1.4 50
  142.0786 0.4 14
  152.0615 1 36
  153.0684 0.5 18
  165.0715 1.2 43
//