ACCESSION: MSBNK-BAFG-CSL2311107852
RECORD_TITLE: 17alpha-Hydroxyprogesterone; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0a4j-5900000000-fe3d1f50bc6019b0e84f
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  43.0273 9.1 68
  55.0246 1.6 12
  55.06 1.5 11
  67.0577 6.6 49
  69.0734 3.5 26
  77.0405 7.7 58
  79.057 27.5 208
  81.0724 22.3 168
  83.0511 7.7 58
  91.0554 13.9 105
  93.0714 9.8 74
  95.0862 8.6 65
  97.0665 114.1 863
  105.0707 16.9 127
  107.0489 2.1 15
  107.0857 6.9 52
  109.0657 132 999
  111.0811 1.6 12
  117.0703 5.6 42
  119.086 12.1 91
  121.0649 5.6 42
  121.101 3.7 28
  123.0808 19.7 149
  128.0615 3 22
  129.0697 5.4 40
  130.0769 1.7 12
  131.0854 9.5 71
  133.1007 7.7 58
  135.0808 2 15
  135.1172 2.1 15
  137.0975 2.2 16
  141.0695 2.5 18
  142.0776 3.6 27
  143.0859 8.3 62
  144.0943 1.8 13
  145.1013 12.9 97
  147.081 1.8 13
  147.1159 7 52
  149.0968 2.8 21
  155.0849 4 30
  156.0936 2.5 18
  157.1012 7.4 56
  159.1161 9.1 68
  161.1328 4.1 31
  163.1115 6 45
  167.085 1.8 13
  168.093 1.7 12
  169.1018 6 45
  171.1171 6.6 49
  173.1322 3.4 25
  175.1481 2.9 21
  177.1252 1.6 12
  181.1024 2.8 21
  182.1092 1.9 14
  183.1172 4.6 34
  185.133 3.8 28
  195.1171 2.5 18
  197.1334 4.6 34
  199.1498 2.2 16
  209.1338 1.4 10
  211.148 2.9 21
  213.1651 3.3 24
  237.1653 2.4 18
  253.1966 1.9 14
//