ACCESSION: MSBNK-BAFG-CSL2311107849
RECORD_TITLE: 17alpha-Hydroxyprogesterone; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0a6s-8900000000-7e3d05e5d581c6fef627
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  43.0263 13.6 167
  53.0425 0.8 9
  55.0231 3 36
  65.0418 2.8 34
  67.0577 8.5 104
  69.0358 1.3 15
  69.0727 5.1 62
  77.0412 14.5 178
  79.0572 37.8 464
  81.0362 1.3 15
  81.0723 27.5 337
  83.0506 4.9 60
  91.0554 21.8 267
  93.0708 9.4 115
  94.0414 1.2 14
  95.0517 1.9 23
  95.0866 6.6 81
  97.0659 76.4 938
  103.0543 1.6 19
  105.07 19.1 234
  107.0485 1.4 17
  107.085 4.5 55
  108.0581 1 12
  109.0653 81.3 999
  109.0991 1.5 18
  115.0533 3.4 41
  116.061 1.2 14
  117.0696 6.4 78
  119.0856 11.3 138
  121.0646 3.5 43
  121.1001 1.2 14
  123.08 13.6 167
  127.0543 0.9 11
  128.062 5.4 66
  129.0696 6.7 82
  130.0788 3.3 40
  131.0849 8.5 104
  133.1015 4.2 51
  137.0961 0.9 11
  141.0704 4.5 55
  142.0777 5 61
  143.0847 6.9 84
  144.0929 1.8 22
  145.101 7.7 94
  147.0803 1.2 14
  147.1173 3.2 39
  149.0954 1.1 13
  153.07 1.9 23
  154.0778 1.9 23
  155.0851 5.2 63
  156.0936 2.6 31
  157.1017 4.1 50
  159.1168 3.1 38
  161.0971 0.9 11
  163.1133 1.4 17
  165.069 1.3 15
  166.078 1.1 13
  167.0857 2.4 29
  168.0937 1.9 23
  169.1006 3.8 46
  170.1093 1 12
  171.1162 2.2 27
  173.1324 1.1 13
  179.0851 1.1 13
  180.0923 1.3 15
  181.1008 2.9 35
  182.1086 1.2 14
  183.1169 2.5 30
  185.1331 1.9 23
  195.1172 1.7 20
  197.1305 1.4 17
  199.1472 1.1 13
  207.1141 1 12
  209.133 1.1 13
  223.1473 0.8 9
  237.1643 1.5 18
//