ACCESSION: MSBNK-BAFG-CSL2311107862
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$SPLASH: splash10-052b-4910000000-6ce48f204b252eef8035
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
  43.0259 8 45
  67.0567 4 22
  69.0729 4.1 23
  77.0416 4 22
  79.0567 16.1 91
  81.0722 14.8 84
  83.0508 9.4 53
  91.0556 7.5 42
  93.0707 8.3 47
  95.0871 11.7 66
  97.0664 170.5 973
  105.0699 10.7 61
  107.0861 8.4 47
  109.0656 174.9 999
  109.0999 2 11
  111.0805 2.5 14
  117.0701 4 22
  119.0856 14.4 82
  121.0643 4.5 25
  121.1007 6.1 34
  123.0804 28.2 161
  129.069 3.9 22
  131.0849 9.8 55
  133.101 9.8 55
  135.0807 3.2 18
  135.1165 3.7 21
  137.0953 6.2 35
  142.0768 1.8 10
  143.085 9.4 53
  145.101 19.4 110
  147.079 3.1 17
  147.1168 15.1 86
  149.0964 5 28
  149.132 2 11
  155.0856 4.5 25
  157.1019 10.1 57
  159.1168 17.2 98
  161.0952 3.2 18
  161.1321 6.1 34
  163.1121 13.6 77
  163.147 2.1 11
  169.1004 7.3 41
  171.1163 14.3 81
  173.1322 10.8 61
  175.1113 4.8 27
  175.1482 8 45
  177.1278 7.7 43
  181.0998 2.3 13
  183.1167 6.3 35
  185.1327 7.6 43
  187.1128 2.4 13
  187.1473 7.2 41
  189.1265 5.9 33
  191.1443 2.2 12
  195.1166 5 28
  197.1321 8.7 49
  199.1479 7 39
  201.126 1.9 10
  203.1426 2 11
  205.1558 2 11
  209.1328 4 22
  211.1483 8.7 49
  213.1264 1.9 10
  213.1639 8.2 46
  215.1421 2 11
  217.1591 2.7 15
  223.1499 2.4 13
  225.1625 4 22
  227.1826 2.2 12
  229.159 2.5 14
  235.1483 2.3 13
  237.1627 6.8 38
  241.1622 1.9 10
  243.175 2.1 11
  251.1792 3.5 19
  252.1874 2.8 15
  253.1951 13.6 77
  255.1741 4.7 26
  269.1891 2.5 14
  270.1976 3 17
  271.2054 8 45
  277.1956 2.1 11
  295.2049 5.9 33
  313.2166 3.7 21
  331.2274 2.8 15
//