ACCESSION: MSBNK-Athens_Univ-AU239502
RECORD_TITLE: Medroxyprogesterone; 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 2395
CH$NAME: Medroxyprogesterone
CH$NAME: (6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-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: C22H32O3
CH$EXACT_MASS: 344.2351449
CH$SMILES: [H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C
CH$IUPAC: InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1
CH$LINK: CAS
520-85-4
CH$LINK: CHEBI
6715
CH$LINK: KEGG
D08166
CH$LINK: LIPIDMAPS
LMST02030176
CH$LINK: PUBCHEM
CID:10631
CH$LINK: INCHIKEY
FRQMUZJSZHZSGN-HBNHAYAOSA-N
CH$LINK: CHEMSPIDER
10185
CH$LINK: COMPTOX
DTXSID0036508
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.706 min
AC$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 345.2427
MS$FOCUSED_ION: PRECURSOR_M/Z 345.2424
MS$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$SPLASH: splash10-0002-0219000000-7eee67e97d90ed50daa6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
123.08 C8H11O+ 1 123.0804 -3.71
124.0834 C7[13]CH11O+ 1 124.0843 -7.88
137.0954 C9H13O+ 1 137.0961 -5.07
145.1004 C11H13+ 1 145.1012 -5.39
147.1168 C11H15+ 1 147.1168 -0.38
159.1159 C12H15+ 1 159.1168 -5.88
161.132 C12H17+ 1 161.1325 -2.98
163.111 C11H15O+ 1 163.1117 -4.84
171.1161 C13H15+ 1 171.1168 -4.11
173.1316 C13H17+ 1 173.1325 -4.94
175.1469 C13H19+ 1 175.1481 -6.8
177.1268 C12H17O+ 1 177.1274 -3.42
187.1479 C14H19+ 1 187.1481 -1.01
189.1265 C13H17O+ 1 189.1274 -4.57
191.1423 C13H19O+ 1 191.143 -3.92
197.1321 C15H17+ 1 197.1325 -2.08
199.1474 C15H19+ 1 199.1481 -3.9
203.1423 C14H19O+ 1 203.143 -3.74
205.1585 C14H21O+ 1 205.1587 -0.84
213.1635 C16H21+ 1 213.1638 -1.48
215.1425 C15H19O+ 1 215.143 -2.68
217.1587 C15H21O+ 1 217.1587 -0.05
225.1629 C17H21+ 1 225.1638 -4.05
227.1791 C17H23+ 1 227.1794 -1.38
229.1583 C16H21O+ 1 229.1587 -1.93
231.1748 C16H23O+ 1 231.1743 2.13
245.1892 C17H25O+ 1 245.19 -3.35
257.1537 C17H21O2+ 1 257.1536 0.36
267.2102 C20H27+ 1 267.2107 -1.81
268.2136 C19[13]CH27+ 1 268.2146 -3.98
269.1903 C19H25O+ 1 269.19 0.96
275.1637 C17H23O3+ 1 275.1642 -1.78
276.1667 C16[13]CH23O3+ 1 276.1681 -5.05
283.2055 C20H27O+ 1 283.2056 -0.49
284.2131 C20H28O+ 1 284.2135 -1.32
285.2212 C20H29O+ 1 285.2213 -0.43
286.2247 C19[13]CH29O+ 1 286.2252 -1.8
291.2103 C22H27+ 1 291.2107 -1.36
309.2209 C22H29O+ 1 309.2213 -1.34
310.225 C21[13]CH29O+ 1 310.2252 -0.77
327.2321 C22H31O2+ 1 327.2319 0.72
328.2353 C21[13]CH31O2+ 1 328.2358 -1.45
345.2431 C22H33O3+ 1 345.2424 1.89
346.2464 C21[13]CH33O3+ 1 346.2463 0.28
347.2485 C20[13]C2H33O3+ 1 347.2497 -3.46
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
123.08 118516 247
124.0834 11048 23
137.0954 9384 19
145.1004 3704 7
147.1168 3328 6
159.1159 3224 6
161.132 2636 5
163.111 4288 8
171.1161 2616 5
173.1316 5336 11
175.1469 5832 12
177.1268 4360 9
187.1479 3556 7
189.1265 3836 7
191.1423 5116 10
197.1321 2672 5
199.1474 3292 6
203.1423 4288 8
205.1585 7988 16
213.1635 2948 6
215.1425 3660 7
217.1587 3948 8
225.1629 2544 5
227.1791 3412 7
229.1583 2728 5
231.1748 4560 9
245.1892 4120 8
257.1537 11448 23
267.2102 14824 30
268.2136 3556 7
269.1903 4260 8
275.1637 18448 38
276.1667 3108 6
283.2055 3108 6
284.2131 3172 6
285.2212 21624 45
286.2247 4792 9
291.2103 3520 7
309.2209 20904 43
310.225 5244 10
327.2321 49204 102
328.2353 11520 24
345.2431 479044 999
346.2464 107420 224
347.2485 11936 24
//