ACCESSION: MSBNK-Athens_Univ-AU281302
RECORD_TITLE: Medroxyprogesteroneacetate; 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 2813
CH$NAME: Medroxyprogesteroneacetate
CH$NAME: Medroxyprogesterone acetate
CH$NAME: [(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H34O4
CH$EXACT_MASS: 386.2457096
CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12
CH$IUPAC: InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1
CH$LINK: CAS
71-58-9
CH$LINK: CHEBI
6716
CH$LINK: KEGG
C08150
CH$LINK: PUBCHEM
CID:6279
CH$LINK: INCHIKEY
PSGAAPLEWMOORI-PEINSRQWSA-N
CH$LINK: CHEMSPIDER
6043
CH$LINK: COMPTOX
DTXSID0025527
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.957 min
AC$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 387.2534
MS$FOCUSED_ION: PRECURSOR_M/Z 387.253
MS$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$SPLASH: splash10-004r-0159000000-bd526721e20443abbf9d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
123.0798 C8H11O+ 1 123.0804 -5.22
124.0832 C7[13]CH11O+ 1 124.0843 -9.35
133.0999 C10H13+ 1 133.1012 -9.67
135.079 C9H11O+ 1 135.0804 -10.31
137.0954 C9H13O+ 1 137.0961 -5.29
145.1001 C11H13+ 1 145.1012 -7.54
147.1159 C11H15+ 1 147.1168 -6.5
151.1108 C10H15O+ 1 151.1117 -5.99
157.1001 C12H13+ 1 157.1012 -7.1
159.1158 C12H15+ 1 159.1168 -6.5
161.0943 C11H13O+ 1 161.0961 -10.85
161.1314 C12H17+ 1 161.1325 -6.67
163.1109 C11H15O+ 1 163.1117 -4.87
169.0999 C13H13+ 1 169.1012 -7.35
171.1157 C13H15+ 1 171.1168 -6.31
173.1315 C13H17+ 1 173.1325 -5.76
175.1107 C12H15O+ 1 175.1117 -5.76
175.1472 C13H19+ 1 175.1481 -5.28
177.126 C12H17O+ 1 177.1274 -7.83
183.116 C14H15+ 1 183.1168 -4.68
185.1317 C14H17+ 1 185.1325 -3.95
187.111 C13H15O+ 1 187.1117 -3.92
187.1476 C14H19+ 1 187.1481 -2.9
189.1263 C13H17O+ 1 189.1274 -5.66
191.1422 C13H19O+ 1 191.143 -4.25
197.1319 C15H17+ 1 197.1325 -3.08
199.1473 C15H19+ 1 199.1481 -4.36
201.1625 C15H21+ 1 201.1638 -6.33
203.1425 C14H19O+ 1 203.143 -2.44
205.158 C14H21O+ 1 205.1587 -3.49
206.1612 C13[13]CH21O+ 1 206.1626 -6.7
209.1312 C16H17+ 1 209.1325 -6.33
211.1468 C16H19+ 1 211.1481 -6.14
213.1263 C15H17O+ 1 213.1274 -5
213.1628 C16H21+ 1 213.1638 -4.55
214.1343 C15H18O+ 1 214.1352 -4.51
215.1421 C15H19O+ 1 215.143 -4.55
217.1579 C15H21O+ 1 217.1587 -3.45
223.1478 C17H19+ 1 223.1481 -1.34
224.1552 C17H20+ 1 224.156 -3.39
225.1623 C17H21+ 1 225.1638 -6.76
226.1667 C16[13]CH21+ 1 226.1677 -4.25
227.1424 C16H19O+ 1 227.143 -2.72
227.1788 C17H23+ 1 227.1794 -2.87
229.1583 C16H21O+ 1 229.1587 -1.5
231.1739 C16H23O+ 1 231.1743 -1.76
239.1429 C17H19O+ 1 239.143 -0.61
241.158 C17H21O+ 1 241.1587 -3
243.174 C17H23O+ 1 243.1743 -1.36
245.1894 C17H25O+ 1 245.19 -2.29
249.1627 C19H21+ 1 249.1638 -4.37
251.1782 C19H23+ 1 251.1794 -5.04
253.1586 C18H21O+ 1 253.1587 -0.52
255.174 C18H23O+ 1 255.1743 -1.45
256.1779 C17[13]CH23O+ 1 256.1782 -1.45
257.1536 C17H21O2+ 1 257.1536 -0.18
258.1566 C16[13]CH21O2+ 1 258.1575 -3.57
263.1793 C20H23+ 1 263.1794 -0.52
265.1948 C20H25+ 1 265.1951 -0.94
266.2006 C20H26+ 1 266.2029 -8.47
267.1744 C19H23O+ 1 267.1743 0.11
267.2105 C20H27+ 1 267.2107 -0.88
268.1773 C18[13]CH23O+ 1 268.1782 -3.41
268.2136 C19[13]CH27+ 1 268.2146 -3.74
269.1884 C19H25O+ 1 269.19 -6.04
281.1893 C20H25O+ 1 281.19 -2.47
282.1971 C20H26O+ 1 282.1978 -2.37
283.2052 C20H27O+ 1 283.2056 -1.46
284.2112 C20H28O+ 1 284.2135 -8.08
285.2215 C20H29O+ 1 285.2213 0.59
286.2247 C19[13]CH29O+ 1 286.2252 -1.83
287.2274 C18[13]C2H29O+ 1 287.2286 -4.09
291.2106 C22H27+ 1 291.2107 -0.35
303.232 C20H31O2+ 1 303.2319 0.35
307.2056 C22H27O+ 1 307.2056 -0.21
308.2089 C21[13]CH27O+ 1 308.2095 -2.03
309.2214 C22H29O+ 1 309.2213 0.41
310.2243 C21[13]CH29O+ 1 310.2252 -2.77
325.2164 C22H29O2+ 1 325.2162 0.58
326.2197 C21[13]CH29O2+ 1 326.2201 -1.12
327.2325 C22H31O2+ 1 327.2319 1.82
328.2357 C21[13]CH31O2+ 1 328.2358 -0.17
329.238 C20[13]C2H31O2+ 1 329.2391 -3.51
345.2423 C22H33O3+ 1 345.2424 -0.47
385.2379 C24H33O4+ 1 385.2373 1.58
386.2403 C23[13]CH33O4+ 1 386.2412 -2.53
387.2537 C24H35O4+ 1 387.253 1.85
388.2568 C23[13]CH35O4+ 1 388.2569 -0.18
389.2596 C22[13]C2H35O4+ 1 389.2602 -1.57
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
123.0798 116248 128
124.0832 11384 12
133.0999 6968 7
135.079 4964 5
137.0954 25368 27
145.1001 15372 16
147.1159 12496 13
151.1108 5608 6
157.1001 5904 6
159.1158 8420 9
161.0943 5960 6
161.1314 7188 7
163.1109 7448 8
169.0999 7272 8
171.1157 18516 20
173.1315 25200 27
175.1107 18668 20
175.1472 31612 34
177.126 11608 12
183.116 6692 7
185.1317 7972 8
187.111 16504 18
187.1476 15064 16
189.1263 12440 13
191.1422 8984 9
197.1319 10032 11
199.1473 13376 14
201.1625 4560 5
203.1425 12292 13
205.158 54608 60
206.1612 8896 9
209.1312 4836 5
211.1468 9516 10
213.1263 4972 5
213.1628 8372 9
214.1343 10468 11
215.1421 19596 21
217.1579 17284 19
223.1478 11308 12
224.1552 31964 35
225.1623 32796 36
226.1667 5648 6
227.1424 5256 5
227.1788 11636 12
229.1583 4988 5
231.1739 7512 8
239.1429 7828 8
241.158 12480 13
243.174 9504 10
245.1894 14064 15
249.1627 9744 10
251.1782 7096 7
253.1586 5044 5
255.174 21148 23
256.1779 5708 6
257.1536 44048 48
258.1566 9088 10
263.1793 5100 5
265.1948 40300 44
266.2006 19704 21
267.1744 128016 141
267.2105 72292 79
268.1773 34708 38
268.2136 15612 17
269.1884 13940 15
281.1893 15848 17
282.1971 35456 39
283.2052 81360 89
284.2112 30492 33
285.2215 424280 468
286.2247 76408 84
287.2274 7812 8
291.2106 13924 15
303.232 6420 7
307.2056 18992 20
308.2089 6160 6
309.2214 104600 115
310.2243 26200 28
325.2164 154296 170
326.2197 45780 50
327.2325 905544 999
328.2357 174672 192
329.238 18892 20
345.2423 12692 14
385.2379 63416 69
386.2403 25928 28
387.2537 547916 604
388.2568 125440 138
389.2596 14632 16
//
