ACCESSION: MSBNK-BAFG-CSL2311107850
RECORD_TITLE: 17alpha-Hydroxyprogesterone; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-0532-3964000000-f826c39c3073e32c9139
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  43.0266 4.9 26
  79.0563 5 27
  81.0716 7.7 42
  83.0504 8.7 47
  91.0554 2 10
  93.0703 5 27
  95.0856 7.6 41
  97.0662 180.1 990
  105.0693 5.1 28
  107.0853 6.6 36
  109.0652 181.7 999
  111.0797 2.6 14
  119.0846 7.1 39
  121.0639 4.8 26
  121.1007 5.8 31
  123.0795 22.7 124
  131.0848 5.1 28
  133.1006 7.7 42
  135.0807 4.3 23
  135.116 4.6 25
  137.0956 10.5 57
  143.0845 6 32
  145.1005 18.2 100
  147.0788 1.9 10
  147.1167 10.7 58
  149.0953 5.3 29
  149.1317 2.7 14
  155.0866 2.5 13
  157.1014 9 49
  159.1167 14.8 81
  161.0957 3.1 17
  161.1317 9.8 53
  163.1115 23.5 129
  163.1453 3.5 19
  169.1007 4.6 25
  171.1166 15.8 86
  173.0961 2.6 14
  173.132 13.2 72
  175.1108 2 10
  175.1476 13.5 74
  177.1269 15.8 86
  183.1166 7 38
  185.1317 10.3 56
  187.1114 4 21
  187.1472 8.9 48
  189.1262 9.5 52
  189.1644 3.6 19
  191.1433 5.5 30
  195.1164 3.9 21
  197.1324 11.3 62
  199.1475 13.5 74
  201.1268 4.9 26
  201.1624 2.9 15
  203.1421 7.3 40
  205.158 11.2 61
  209.1314 4 21
  211.1477 12.4 68
  213.1294 3.4 18
  213.1638 13.2 72
  215.1422 5.8 31
  217.1578 10.6 58
  223.1464 4.5 24
  225.1632 7.3 40
  227.1415 3.2 17
  227.1794 3 16
  229.1575 7.2 39
  231.1743 8 43
  235.1488 3.2 17
  237.1633 12.3 67
  239.1436 4.4 24
  241.1592 7 38
  243.1726 4.2 23
  251.1786 6.6 36
  252.1869 4.6 25
  253.159 2 10
  253.1947 52.9 290
  255.1732 14.2 78
  259.168 5.5 30
  267.172 2 10
  267.2099 4.1 22
  269.19 10.6 58
  270.1976 6 32
  271.205 53.6 294
  277.1945 14 76
  285.2195 3.2 17
  289.2168 7.4 40
  295.206 57.8 317
  313.2159 82.5 453
  331.2273 157.3 864
//