ACCESSION: MSBNK-Antwerp_Univ-METOX_N100706_F638
RECORD_TITLE: Medroxyprogesterone; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+
DATE: 2022.04.07
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1007
CH$NAME: Medroxyprogesterone
CH$NAME: 17-Hydroxy-6-methylpregn-4-ene-3,20-dione
CH$NAME: (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C22H32O3
CH$EXACT_MASS: 344.2351
CH$SMILES: CC1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O)C)[C@@]4(C1=CC(=O)CC4)C
CH$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+/m1/s1
CH$LINK: CAS
14423-24-6
CH$LINK: PUBCHEM
CID:203441
CH$LINK: INCHIKEY
FRQMUZJSZHZSGN-NJMUXRGYSA-N
CH$LINK: CHEMSPIDER
176204
AC$INSTRUMENT: Agilent 6560 QTOF
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1267
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.157 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid
MS$FOCUSED_ION: BASE_PEAK 345.2434
MS$FOCUSED_ION: PRECURSOR_M/Z 345.2424
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 554214
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1
PK$SPLASH: splash10-0002-2629000000-5eadf59edd4bca810214
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0494 C4H7O+ 1 71.0491 3.66
77.0382 C6H5+ 1 77.0386 -5.31
79.0527 C6H7+ 1 79.0542 -19.34
81.0321 C5H5O+ 1 81.0335 -17.16
83.0488 C5H7O+ 1 83.0491 -4.59
91.053 C7H7+ 1 91.0542 -13.25
93.0697 C7H9+ 1 93.0699 -1.51
95.0851 C7H11+ 1 95.0855 -4.63
97.065 C6H9O+ 1 97.0648 2.26
99.0792 C6H11O+ 1 99.0804 -12.4
105.0679 C8H9+ 1 105.0699 -18.9
107.0482 C7H7O+ 1 107.0491 -8.59
107.0852 C8H11+ 1 107.0855 -2.79
109.103 C8H13+ 1 109.1012 16.75
111.0791 C7H11O+ 1 111.0804 -12.12
119.086 C9H11+ 1 119.0855 3.98
121.1017 C9H13+ 1 121.1012 4.27
123.0804 C8H11O+ 1 123.0804 -0.48
125.0978 C8H13O+ 1 125.0961 13.37
129.0695 C10H9+ 1 129.0699 -2.73
131.0848 C10H11+ 1 131.0855 -5.39
133.1015 C10H13+ 1 133.1012 2.29
135.08 C9H11O+ 1 135.0804 -3.52
135.1158 C10H15+ 1 135.1168 -7.88
137.0959 C9H13O+ 1 137.0961 -1.18
143.0848 C11H11+ 1 143.0855 -5.05
145.1009 C11H13+ 1 145.1012 -2.25
147.1154 C11H15+ 1 147.1168 -9.93
149.0944 C10H13O+ 1 149.0961 -11.31
149.1325 C11H17+ 1 149.1325 0.05
157.0994 C12H13+ 1 157.1012 -11.34
159.1164 C12H15+ 1 159.1168 -2.72
161.0971 C11H13O+ 1 161.0961 6.06
161.1319 C12H17+ 1 161.1325 -3.34
163.1107 C11H15O+ 1 163.1117 -6.22
163.149 C12H19+ 1 163.1481 5.11
165.1266 C11H17O+ 1 165.1274 -4.74
169.1006 C13H13+ 1 169.1012 -3.69
171.1156 C13H15+ 1 171.1168 -7.39
173.1327 C13H17+ 1 173.1325 1.32
175.1121 C12H15O+ 1 175.1117 1.99
175.1471 C13H19+ 1 175.1481 -5.95
177.1279 C12H17O+ 1 177.1274 2.7
177.1623 C13H21+ 1 177.1638 -8.61
183.1184 C14H15+ 1 183.1168 8.77
185.1325 C14H17+ 1 185.1325 0.35
187.1117 C13H15O+ 1 187.1117 -0.22
187.146 C14H19+ 1 187.1481 -11.28
189.1303 C13H17O+ 1 189.1274 15.43
189.1633 C14H21+ 1 189.1638 -2.43
191.1403 C13H19O+ 1 191.143 -14.26
194.1636 C13H22O+ 1 194.1665 -15.07
195.1161 C15H15+ 1 195.1168 -3.51
197.1352 C15H17+ 1 197.1325 13.79
198.1002 C14H14O+ 1 198.1039 -18.87
199.1134 C14H15O+ 1 199.1117 8.47
199.1467 C15H19+ 1 199.1481 -7.17
201.1252 C14H17O+ 1 201.1274 -10.91
201.163 C15H21+ 1 201.1638 -3.94
203.1049 C13H15O2+ 1 203.1067 -8.88
203.1429 C14H19O+ 1 203.143 -0.7
203.1786 C15H23+ 1 203.1794 -4.25
205.1585 C14H21O+ 1 205.1587 -1.09
209.1324 C16H17+ 1 209.1325 -0.18
211.148 C16H19+ 1 211.1481 -0.62
213.1251 C15H17O+ 1 213.1274 -10.72
213.1653 C16H21+ 1 213.1638 7.22
214.1383 C15H18O+ 1 214.1352 14.6
217.1584 C15H21O+ 1 217.1587 -1.34
221.1337 C17H17+ 1 221.1325 5.67
225.1631 C17H21+ 1 225.1638 -3.16
226.1664 C17H22+ 1 226.1716 -22.88
227.1421 C16H19O+ 1 227.143 -4.05
227.1799 C17H23+ 1 227.1794 2.21
229.1588 C16H21O+ 1 229.1587 0.28
231.1753 C16H23O+ 1 231.1743 4.26
235.1463 C18H19+ 1 235.1481 -7.9
235.167 C15H23O2+ 1 235.1693 -9.59
237.1659 C18H21+ 1 237.1638 9.04
239.1425 C17H19O+ 1 239.143 -2.4
239.1788 C18H23+ 1 239.1794 -2.56
240.148 C17H20O+ 1 240.1509 -11.84
240.1828 C18H24+ 1 240.1873 -18.35
241.1584 C17H21O+ 1 241.1587 -1.33
241.1941 C18H25+ 1 241.1951 -4.24
243.1719 C17H23O+ 1 243.1743 -10.03
245.19 C17H25O+ 1 245.19 0.15
246.1922 C17H26O+ 1 246.1978 -22.9
247.1666 C16H23O2+ 1 247.1693 -10.67
248.1366 C15H20O3+ 1 248.1407 -16.41
249.1598 C19H21+ 1 249.1638 -15.8
251.1781 C19H23+ 1 251.1794 -5.31
253.1966 C19H25+ 1 253.1951 6.07
254.1932 C15H26O3+ 1 254.1876 22
255.1724 C18H23O+ 1 255.1743 -7.7
257.1555 C17H21O2+ 1 257.1536 7.2
257.1851 C18H25O+ 1 257.19 -19.01
259.2055 C18H27O+ 1 259.2056 -0.69
262.1911 C17H26O2+ 1 262.1927 -6.16
265.1972 C20H25+ 1 265.1951 8.06
266.2008 C20H26+ 1 266.2029 -7.81
267.1715 C19H23O+ 1 267.1743 -10.71
267.2114 C20H27+ 1 267.2107 2.65
268.2149 C20H28+ 1 268.2186 -13.72
269.1902 C19H25O+ 1 269.19 0.7
271.2 C19H27O+ 1 271.2056 -20.72
273.1836 C18H25O2+ 1 273.1849 -4.65
275.1649 C17H23O3+ 1 275.1642 2.63
281.2209 C21H29+ 1 281.2264 -19.39
283.2072 C20H27O+ 1 283.2056 5.34
284.2155 C20H28O+ 1 284.2135 7
285.2215 C20H29O+ 1 285.2213 0.63
286.2263 C20H30O+ 1 286.2291 -9.73
287.2008 C19H27O2+ 1 287.2006 0.96
291.2089 C22H27+ 1 291.2107 -6.15
297.2197 C21H29O+ 1 297.2213 -5.36
299.2385 C21H31O+ 1 299.2369 5.11
309.2203 C22H29O+ 1 309.2213 -3.16
327.2319 C22H31O2+ 1 327.2319 0.25
328.2383 C22H32O2+ 1 328.2397 -4.28
345.2433 C22H33O3+ 1 345.2424 2.64
PK$NUM_PEAK: 121
PK$PEAK: m/z int. rel.int.
71.0494 257.8 4
77.0382 310.1 5
79.0527 299.6 5
81.0321 80 1
83.0488 1300.4 23
91.053 94.9 1
93.0697 313.6 5
95.0851 756.6 13
97.065 12250.9 220
99.0792 76.2 1
105.0679 434.2 7
107.0482 161.6 2
107.0852 654 11
109.103 402.4 7
111.0791 114 2
119.086 695.8 12
121.1017 139 2
123.0804 27638.2 498
125.0978 143.4 2
129.0695 309.6 5
131.0848 130.3 2
133.1015 743 13
135.08 324.5 5
135.1158 466.9 8
137.0959 1609.5 29
143.0848 367 6
145.1009 422.5 7
147.1154 559.4 10
149.0944 274.5 4
149.1325 148.4 2
157.0994 277.9 5
159.1164 417.4 7
161.0971 231.2 4
161.1319 437.2 7
163.1107 662.3 11
163.149 90.2 1
165.1266 180.6 3
169.1006 189 3
171.1156 348.5 6
173.1327 633.6 11
175.1121 550 9
175.1471 336.3 6
177.1279 861 15
177.1623 148 2
183.1184 325.4 5
185.1325 367.6 6
187.1117 278.6 5
187.146 293.6 5
189.1303 440.3 7
189.1633 223.4 4
191.1403 172.2 3
194.1636 114.8 2
195.1161 131.3 2
197.1352 532 9
198.1002 91.3 1
199.1134 82.2 1
199.1467 535.5 9
201.1252 235.9 4
201.163 192.3 3
203.1049 151.1 2
203.1429 761.1 13
203.1786 211 3
205.1585 713.4 12
209.1324 186.1 3
211.148 521.9 9
213.1251 144.5 2
213.1653 243.1 4
214.1383 65.7 1
217.1584 542.9 9
221.1337 71.1 1
225.1631 169.2 3
226.1664 93.1 1
227.1421 353.3 6
227.1799 439.2 7
229.1588 189.1 3
231.1753 237 4
235.1463 209.8 3
235.167 165.7 2
237.1659 141.3 2
239.1425 327.2 5
239.1788 192.4 3
240.148 72.3 1
240.1828 89.3 1
241.1584 127.7 2
241.1941 63.5 1
243.1719 189.6 3
245.19 353.8 6
246.1922 199.6 3
247.1666 107.1 1
248.1366 75.1 1
249.1598 110 1
251.1781 250.6 4
253.1966 89.6 1
254.1932 90.6 1
255.1724 146.2 2
257.1555 911.5 16
257.1851 243 4
259.2055 184 3
262.1911 89.6 1
265.1972 83.1 1
266.2008 231.2 4
267.1715 111.5 2
267.2114 2096.9 37
268.2149 207.6 3
269.1902 450.7 8
271.2 257.3 4
273.1836 253.7 4
275.1649 1654.9 29
281.2209 145.6 2
283.2072 105.6 1
284.2155 302.2 5
285.2215 2272.8 40
286.2263 120.5 2
287.2008 190.3 3
291.2089 590.4 10
297.2197 123.8 2
299.2385 195.7 3
309.2203 1659.5 29
327.2319 4243.6 76
328.2383 167.3 3
345.2433 55389.6 999
//
