ACCESSION: MSBNK-Athens_Univ-AU107702
RECORD_TITLE: Progesterone; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.20
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1077

CH$NAME: Progesterone
CH$NAME: progesterone
CH$NAME: (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₃₀O₂
CH$EXACT_MASS: 314.2245802
CH$SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
CH$IUPAC: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1
CH$LINK: CAS 57-83-0
CH$LINK: CHEBI 17026
CH$LINK: KEGG C00410
CH$LINK: LIPIDMAPS LMST02030159
CH$LINK: PUBCHEM CID:5994
CH$LINK: INCHIKEY RJKFOVLPORLFTN-LEKSSAKUSA-N
CH$LINK: CHEMSPIDER 5773
CH$LINK: COMPTOX DTXSID3022370

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 11.048 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$FOCUSED_ION: BASE_PEAK 315.234
MS$FOCUSED_ION: PRECURSOR_M/Z 315.2319
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-014i-0139000000-6b47f75a44df3e20fa3b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  109.0653 C7H9O+ 1 109.0648 4.91
  121.1012 C9H13+ 1 121.1012 -0.19
  123.0809 C8H11O+ 1 123.0804 3.49
  133.1008 C10H13+ 1 133.1012 -2.77
  135.1167 C10H15+ 1 135.1168 -0.6
  137.0964 C9H13O+ 1 137.0961 2.33
  145.1013 C11H13+ 1 145.1012 1.11
  147.1176 C11H15+ 1 147.1168 5.26
  159.1174 C12H15+ 1 159.1168 3.53
  161.1334 C12H17+ 1 161.1325 5.9
  163.1127 C11H15O+ 1 163.1117 5.96
  171.1171 C13H15+ 1 171.1168 1.79
  173.1333 C13H17+ 1 173.1325 4.63
  175.1127 C12H15O+ 1 175.1117 5.68
  175.1489 C13H19+ 1 175.1481 4.46
  177.128 C12H17O+ 1 177.1274 3.25
  185.1337 C14H17+ 1 185.1325 6.57
  187.1482 C14H19+ 1 187.1481 0.58
  189.1276 C13H17O+ 1 189.1274 1.21
  189.1642 C14H21+ 1 189.1638 2.37
  191.1441 C13H19O+ 1 191.143 5.53
  201.165 C15H21+ 1 201.1638 5.86
  203.1431 C14H19O+ 1 203.143 0.15
  213.1647 C16H21+ 1 213.1638 4.13
  215.1437 C15H19O+ 1 215.143 2.9
  215.18 C16H23+ 1 215.1794 2.82
  219.1753 C15H23O+ 1 219.1743 4.47
  223.1491 C17H19+ 1 223.1481 4.46
  227.1802 C17H23+ 1 227.1794 3.42
  229.1602 C16H21O+ 1 229.1587 6.7
  233.1925 C16H25O+ 1 233.19 10.83
  239.1802 C18H23+ 1 239.1794 3.07
  241.16 C17H21O+ 1 241.1587 5.27
  245.1909 C17H25O+ 1 245.19 3.51
  253.1953 C19H25+ 1 253.1951 0.95
  255.2112 C19H27+ 1 255.2107 1.8
  256.0921 C19H12O+ 1 256.0883 15.03
  256.2148 C18[13]CH27+ 1 256.2146 0.59
  257.0941 C18[13]CH12O+ 1 257.0922 7.37
  257.1908 C18H25O+ 1 257.19 3.12
  271.2073 C19H27O+ 1 271.2056 6.28
  273.2228 C19H29O+ 1 273.2213 5.63
  274.2263 C18[13]CH29O+ 1 274.2252 3.99
  279.2131 C21H27+ 1 279.2107 8.49
  280.2159 C20[13]CH27+ 1 280.2146 4.46
  297.2228 C21H29O+ 1 297.2213 5.19
  298.2252 C20[13]CH29O+ 1 298.2252 0.01
  315.2342 C21H31O2+ 1 315.2319 7.39
  316.2371 C20[13]CH31O2+ 1 316.2358 4.3
  317.24 C19[13]C2H31O2+ 1 317.2391 2.64
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  109.0653 1560 5
  121.1012 1668 6
  123.0809 7024 25
  133.1008 2772 10
  135.1167 1596 5
  137.0964 2752 10
  145.1013 3184 11
  147.1176 3908 14
  159.1174 3912 14
  161.1334 2644 9
  163.1127 3304 12
  171.1171 2884 10
  173.1333 4532 16
  175.1127 1412 5
  175.1489 1888 6
  177.128 4848 17
  185.1337 1392 5
  187.1482 2504 9
  189.1276 3308 12
  189.1642 1848 6
  191.1441 2372 8
  201.165 4896 17
  203.1431 1416 5
  213.1647 2684 9
  215.1437 2364 8
  215.18 5220 19
  219.1753 2600 9
  223.1491 2180 7
  227.1802 2984 10
  229.1602 2848 10
  233.1925 3612 13
  239.1802 5968 21
  241.16 2048 7
  245.1909 3556 13
  253.1953 3220 11
  255.2112 7832 28
  256.0921 9752 35
  256.2148 1644 6
  257.0941 2680 9
  257.1908 1952 7
  271.2073 1440 5
  273.2228 6620 24
  274.2263 1392 5
  279.2131 10104 36
  280.2159 2956 10
  297.2228 37340 136
  298.2252 8228 30
  315.2342 272864 999
  316.2371 55648 203
  317.24 6236 22
//