ACCESSION: MSBNK-BAFG-CSL2311107861
RECORD_TITLE: 17alpha-Hydroxyprogesterone; LC-ESI-QTOF; MS2; 110 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$NAME: 17alpha-Hydroxyprogesterone
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₁H₃₀O₃
CH$EXACT_MASS: 330.2195
CH$SMILES: CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
CH$IUPAC: InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1
CH$LINK: CAS 68-96-2
CH$LINK: INCHIKEY DBPWSSGDRRHUNT-CEGNMAFCSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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 11.808 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 331.2268
MS$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$SPLASH: splash10-004l-9400000000-7a31a026f6f38e5d827a
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  43.0258 13.4 391
  51.0288 3.4 99
  53.0439 2.8 81
  55.0227 3.1 90
  55.0585 3 87
  57.0402 0.6 17
  65.0418 9 262
  66.0508 1.3 37
  67.0569 4.2 122
  69.0745 1 29
  77.0412 34.2 999
  77.075 0.5 14
  78.0479 1.2 35
  79.0562 17.8 519
  81.0336 0.8 23
  81.0713 4.3 125
  82.0432 0.6 17
  83.0509 0.8 23
  89.0402 1 29
  91.0553 19.3 563
  93.0721 0.8 23
  94.0421 1.4 40
  95.0488 0.6 17
  95.0873 0.9 26
  97.0645 9.1 265
  102.0467 1.2 35
  103.0541 3.1 90
  105.0698 3.4 99
  107.0493 1.6 46
  109.0643 5.5 160
  115.0532 13.2 385
  116.0614 1.3 37
  117.0692 1.7 49
  123.0786 0.5 14
  127.0535 2.9 84
  128.0606 10.9 318
  129.0684 2.8 81
  139.0536 0.5 14
  141.0679 3.1 90
  151.0574 1 29
  152.0617 3 87
  152.0756 0.5 14
  153.0688 2.4 70
  155.085 0.9 26
  165.0686 3.4 99
  166.0776 0.5 14
  167.0867 0.7 20
  178.0771 1.2 35
  179.08 0.6 17
//