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MassBank Record: MSBNK-Athens_Univ-AU239702

17alpha-Hydroxyprogesterone; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Athens_Univ-AU239702
RECORD_TITLE: 17alpha-Hydroxyprogesterone; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2397

CH$NAME: 17alpha-Hydroxyprogesterone
CH$NAME: 17alpha-Hydroxypregn-4-ene-3,20-dione
CH$NAME: 17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H30O3
CH$EXACT_MASS: 330.2194948
CH$SMILES: CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
CH$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
CH$LINK: CAS 68-96-2
CH$LINK: PUBCHEM CID:521928
CH$LINK: INCHIKEY DBPWSSGDRRHUNT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 455281

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.003 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 331.2268
MS$FOCUSED_ION: PRECURSOR_M/Z 331.2268
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-001i-0139000000-1d09a55d77c76b340568
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0637 C8H9O+ 1 121.0648 -8.97
  123.0794 C8H11O+ 1 123.0804 -8.43
  137.0952 C9H13O+ 1 137.0961 -6.48
  145.1 C11H13+ 1 145.1012 -8.19
  147.1156 C11H15+ 1 147.1168 -8.6
  149.0957 C10H13O+ 1 149.0961 -2.37
  157.1002 C12H13+ 1 157.1012 -6.2
  159.1155 C12H15+ 1 159.1168 -8.56
  161.1312 C12H17+ 1 161.1325 -8.05
  163.1105 C11H15O+ 1 163.1117 -7.47
  171.1156 C13H15+ 1 171.1168 -6.89
  173.1314 C13H17+ 1 173.1325 -6.21
  175.1106 C12H15O+ 1 175.1117 -6.71
  175.1466 C13H19+ 1 175.1481 -8.45
  177.1264 C12H17O+ 1 177.1274 -5.55
  185.1313 C14H17+ 1 185.1325 -6.37
  187.1474 C14H19+ 1 187.1481 -4.04
  189.1267 C13H17O+ 1 189.1274 -3.67
  191.1422 C13H19O+ 1 191.143 -4.14
  197.1312 C15H17+ 1 197.1325 -6.24
  199.1465 C15H19+ 1 199.1481 -8.05
  203.1425 C14H19O+ 1 203.143 -2.56
  205.1577 C14H21O+ 1 205.1587 -4.71
  211.1473 C16H19+ 1 211.1481 -4.11
  213.1626 C16H21+ 1 213.1638 -5.31
  215.1424 C15H19O+ 1 215.143 -2.81
  217.1575 C15H21O+ 1 217.1587 -5.46
  225.1629 C17H21+ 1 225.1638 -3.89
  229.1578 C16H21O+ 1 229.1587 -3.72
  231.1733 C16H23O+ 1 231.1743 -4.55
  237.1624 C18H21+ 1 237.1638 -5.99
  241.1576 C17H21O+ 1 241.1587 -4.66
  243.1739 C17H23O+ 1 243.1743 -1.97
  245.1892 C17H25O+ 1 245.19 -3.08
  251.1788 C19H23+ 1 251.1794 -2.37
  253.1944 C19H25+ 1 253.1951 -2.81
  254.1977 C18[13]CH25+ 1 254.199 -4.89
  255.1738 C18H23O+ 1 255.1743 -2.26
  259.169 C17H23O2+ 1 259.1693 -1.11
  269.1895 C19H25O+ 1 269.19 -1.67
  270.1955 C19H26O+ 1 270.1978 -8.43
  271.2053 C19H27O+ 1 271.2056 -1.22
  272.2083 C18[13]CH27O+ 1 272.2095 -4.69
  277.195 C21H25+ 1 277.1951 -0.31
  285.2195 C20H29O+ 1 285.2213 -6.39
  287.2013 C19H27O2+ 1 287.2006 2.66
  289.2153 C19H29O2+ 1 289.2162 -2.99
  295.205 C21H27O+ 1 295.2056 -2.04
  296.2099 C20[13]CH27O+ 1 296.2095 1.16
  313.216 C21H29O2+ 1 313.2162 -0.74
  314.2194 C20[13]CH29O2+ 1 314.2201 -2.12
  315.2222 C19[13]C2H29O2+ 1 315.2235 -4
  331.2268 C21H31O3+ 1 331.2268 0.01
  332.23 C20[13]CH31O3+ 1 332.2307 -2.01
  333.2332 C19[13]C2H31O3+ 1 333.234 -2.49
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  121.0637 2152 5
  123.0794 6388 14
  137.0952 4848 11
  145.1 6128 14
  147.1156 3328 7
  149.0957 2384 5
  157.1002 3404 7
  159.1155 5484 12
  161.1312 4520 10
  163.1105 10888 25
  171.1156 5068 11
  173.1314 4532 10
  175.1106 4360 10
  175.1466 5824 13
  177.1264 9140 21
  185.1313 3128 7
  187.1474 4588 10
  189.1267 4344 10
  191.1422 2628 6
  197.1312 2688 6
  199.1465 6296 14
  203.1425 3836 8
  205.1577 10112 23
  211.1473 3344 7
  213.1626 5728 13
  215.1424 2256 5
  217.1575 8720 20
  225.1629 2680 6
  229.1578 3776 8
  231.1733 7160 16
  237.1624 4620 10
  241.1576 3512 8
  243.1739 2680 6
  245.1892 2656 6
  251.1788 2728 6
  253.1944 23188 54
  254.1977 5240 12
  255.1738 6908 16
  259.169 4348 10
  269.1895 6472 15
  270.1955 3660 8
  271.2053 36800 86
  272.2083 7420 17
  277.195 6004 14
  285.2195 2424 5
  287.2013 3156 7
  289.2153 6180 14
  295.205 36012 84
  296.2099 7792 18
  313.216 87904 205
  314.2194 18404 43
  315.2222 2292 5
  331.2268 427152 999
  332.23 78888 184
  333.2332 10812 25
//

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