ACCESSION: MSBNK-BAFG-CSL2311107855
RECORD_TITLE: 17alpha-Hydroxyprogesterone; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-056u-9600000000-a7327e81ac50833e33f9
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  43.0259 14.5 394
  51.028 0.8 21
  53.0434 3.5 95
  55.0234 3.8 103
  55.0593 3.3 89
  57.039 0.5 13
  65.0419 5.2 141
  66.0501 0.6 16
  67.0581 9.5 258
  69.0348 1.2 32
  69.0735 3.6 97
  77.0411 26.9 732
  78.0467 0.4 10
  79.0566 36.7 999
  81.0356 1.1 29
  81.072 15.7 427
  82.0436 0.7 19
  83.0502 2.1 57
  91.0558 26.4 718
  93.0707 5.6 152
  94.0419 2 54
  95.0511 0.8 21
  95.0867 3.3 89
  97.0651 31.5 857
  103.0535 4.4 119
  104.0612 0.5 13
  105.069 11.5 313
  107.0488 2 54
  107.0853 1.5 40
  108.056 1 27
  109.0644 27.7 754
  115.0534 6.9 187
  116.0624 1.5 40
  117.0692 4.8 130
  119.0847 3.2 87
  121.0639 1.5 40
  123.0798 5.5 149
  127.0525 2.8 76
  128.0613 10.4 283
  129.0691 6.8 185
  130.0762 2.2 59
  131.0847 2.5 68
  133.0636 0.6 16
  133.1005 1 27
  141.0687 6.6 179
  142.0765 3.4 92
  143.0846 2.4 65
  145.0997 1.3 35
  147.0811 0.6 16
  152.0654 1.4 38
  153.0702 3.4 92
  154.0777 2.1 57
  155.084 2.9 78
  156.0927 0.7 19
  157.1008 0.8 21
  165.0689 2.9 78
  166.0767 1.1 29
  167.0837 2.1 57
  168.0926 0.9 24
  169.0992 1.1 29
  178.0765 1.1 29
  179.0862 1 27
  180.0939 0.6 16
  181.099 0.8 21
  183.121 0.5 13
  191.086 0.6 16
  193.0983 0.6 16
  195.1174 0.6 16
  197.1349 0.5 13
  207.1182 0.5 13
//