ACCESSION: MSBNK-BAFG-CSL2311107856
RECORD_TITLE: 17alpha-Hydroxyprogesterone; 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$NAME: 17alpha-Hydroxyprogesterone
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 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$SPLASH: splash10-052b-4921000000-1a430843bf770bd33a82
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
  43.0256 5.6 44
  43.0375 1.9 15
  67.0576 4.2 33
  69.0728 3 23
  77.0408 4.5 35
  79.0572 16.2 128
  81.0726 14.2 112
  83.0516 6.6 52
  91.0558 7.9 62
  93.0715 7.7 61
  95.087 7.5 59
  97.0666 125.1 991
  105.0697 11.2 88
  107.0496 1.3 10
  107.0855 6.7 53
  109.0659 126 999
  111.0804 1.9 15
  117.069 3.6 28
  119.0849 10 79
  121.0646 4.2 33
  121.1019 4.6 36
  123.0805 20.8 164
  128.0619 1.6 12
  129.0695 3.7 29
  131.085 7.3 57
  133.1008 7.9 62
  135.0809 2.5 19
  135.1171 1.9 15
  137.0955 4.7 37
  141.072 1.7 13
  142.0771 2.1 16
  143.0856 6.3 49
  145.101 14.5 114
  147.0817 2.9 22
  147.1159 8.3 65
  149.096 3.7 29
  149.1316 1.5 11
  155.0853 3.4 26
  156.0927 1.8 14
  157.1012 8.3 65
  159.1164 10.3 81
  161.0959 2.6 20
  161.1325 3.7 29
  163.1122 11 87
  169.1011 5.4 42
  171.1166 8.6 68
  173.0966 1.3 10
  173.1322 7.2 57
  175.1119 2.5 19
  175.1473 5.9 46
  177.1277 6 47
  181.1014 1.8 14
  183.1174 5.2 41
  185.1326 5 39
  187.1124 1.8 14
  187.1482 4.6 36
  189.1278 3.9 30
  195.1165 1.9 15
  197.1329 6.3 49
  199.1486 6.7 53
  201.1276 1.8 14
  201.1638 1.3 10
  203.1439 2.5 19
  205.1597 3.6 28
  209.1303 2.4 19
  211.1482 5.6 44
  213.164 4.8 38
  215.1447 2.4 19
  217.1609 3 23
  223.1478 1.6 12
  225.1654 2.5 19
  227.1793 1.6 12
  229.1596 2.4 19
  231.1758 1.8 14
  235.1509 1.7 13
  237.1645 4.7 37
  239.1414 1.8 14
  241.1608 2 15
  243.1743 1.4 11
  251.1797 2.1 16
  252.1878 2 15
  253.196 14.2 112
  255.174 5.5 43
  259.1702 1.8 14
  267.2103 1.5 11
  269.1911 3.2 25
  270.1978 2.6 20
  271.2059 14.4 114
  277.1951 3.6 28
  285.2209 1.3 10
  289.2182 2.2 17
  295.2072 13 103
  313.2186 20.7 164
  331.2298 37.9 300
//