ACCESSION: MSBNK-Antwerp_Univ-METOX_N100706_FB57
RECORD_TITLE: Medroxyprogesterone; LC-ESI-QTOF; MS2; CE: 40eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1316
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.156 min
AC$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 345.2432
MS$FOCUSED_ION: PRECURSOR_M/Z 345.2424
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 325569
MS$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$SPLASH: splash10-00dj-5900000000-fad9b748c60cbcd251c4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0381 C6H5+ 1 77.0386 -6.49
79.0541 C6H7+ 1 79.0542 -1.71
80.062 C6H8+ 1 80.0621 -0.69
81.0339 C5H5O+ 1 81.0335 4.58
81.0698 C6H9+ 1 81.0699 -0.82
82.0397 C5H6O+ 1 82.0413 -20.18
83.0486 C5H7O+ 1 83.0491 -6.95
83.0857 C6H11+ 1 83.0855 2.04
91.0541 C7H7+ 1 91.0542 -1.39
93.0701 C7H9+ 1 93.0699 2.11
95.0489 C6H7O+ 1 95.0491 -2.44
95.0852 C7H11+ 1 95.0855 -3.08
97.0645 C6H9O+ 1 97.0648 -2.95
103.0545 C8H7+ 1 103.0542 2.37
105.0692 C8H9+ 1 105.0699 -6.77
107.0478 C7H7O+ 1 107.0491 -12.35
107.0844 C8H11+ 1 107.0855 -10.16
108.0569 C7H8O+ 1 108.057 -0.64
109.0642 C7H9O+ 1 109.0648 -5.08
109.1012 C8H13+ 1 109.1012 0.53
110.0701 C7H10O+ 1 110.0726 -22.85
111.0797 C7H11O+ 1 111.0804 -6.39
117.0691 C9H9+ 1 117.0699 -7.03
119.085 C9H11+ 1 119.0855 -4.01
120.0943 C9H12+ 1 120.0934 7.65
121.0648 C8H9O+ 1 121.0648 0.4
121.1 C9H13+ 1 121.1012 -9.92
123.0805 C8H11O+ 1 123.0804 0.44
125.0577 C7H9O2+ 1 125.0597 -15.95
128.0602 C10H8+ 1 128.0621 -14.43
129.0682 C10H9+ 1 129.0699 -12.8
131.0859 C10H11+ 1 131.0855 2.65
133.1005 C10H13+ 1 133.1012 -4.73
134.1059 C10H14+ 1 134.109 -22.88
135.0797 C9H11O+ 1 135.0804 -5.46
135.1156 C10H15+ 1 135.1168 -9.21
137.0954 C9H13O+ 1 137.0961 -5.34
140.0624 C11H8+ 1 140.0621 2.49
141.0694 C11H9+ 1 141.0699 -3.38
142.0768 C11H10+ 1 142.0777 -6.3
143.0852 C11H11+ 1 143.0855 -2.42
144.0906 C11H12+ 1 144.0934 -19.31
145.0651 C10H9O+ 1 145.0648 2.43
145.1009 C11H13+ 1 145.1012 -1.85
147.0797 C10H11O+ 1 147.0804 -4.98
147.1175 C11H15+ 1 147.1168 4.59
149.0957 C10H13O+ 1 149.0961 -2.31
151.11 C10H15O+ 1 151.1117 -11.71
153.0702 C12H9+ 1 153.0699 2.36
153.0913 C9H13O2+ 1 153.091 2.16
154.0778 C12H10+ 1 154.0777 0.84
155.0861 C12H11+ 1 155.0855 3.78
156.0921 C12H12+ 1 156.0934 -8.21
157.1018 C12H13+ 1 157.1012 3.69
158.1082 C12H14+ 1 158.109 -5
159.1152 C12H15+ 1 159.1168 -10.37
160.09 C11H12O+ 1 160.0883 10.66
160.1252 C12H16+ 1 160.1247 3.32
161.0955 C11H13O+ 1 161.0961 -3.7
163.1122 C11H15O+ 1 163.1117 2.75
163.1471 C12H19+ 1 163.1481 -6.09
166.0748 C13H10+ 1 166.0777 -17.18
167.0858 C13H11+ 1 167.0855 1.39
168.0921 C13H12+ 1 168.0934 -7.67
169.099 C13H13+ 1 169.1012 -12.97
171.1143 C13H15+ 1 171.1168 -14.52
173.1324 C13H17+ 1 173.1325 -0.48
175.1483 C13H19+ 1 175.1481 1
177.1277 C12H17O+ 1 177.1274 1.85
180.0926 C14H12+ 1 180.0934 -4.26
181.0969 C14H13+ 1 181.1012 -23.5
182.107 C14H14+ 1 182.109 -11.2
183.1161 C14H15+ 1 183.1168 -3.92
185.1309 C14H17+ 1 185.1325 -8.28
187.1472 C14H19+ 1 187.1481 -4.79
188.0809 C12H12O2+ 1 188.0832 -12.23
189.1609 C14H21+ 1 189.1638 -15.46
193.1004 C15H13+ 1 193.1012 -4.14
195.1181 C15H15+ 1 195.1168 6.39
196.1234 C15H16+ 1 196.1247 -6.15
197.1299 C15H17+ 1 197.1325 -12.95
199.1446 C15H19+ 1 199.1481 -17.74
200.1217 C14H16O+ 1 200.1196 10.42
202.0747 C16H10+ 1 202.0777 -14.97
205.1211 C13H17O2+ 1 205.1223 -5.8
208.1251 C16H16+ 1 208.1247 2.01
211.147 C16H19+ 1 211.1481 -5.55
212.1189 C15H16O+ 1 212.1196 -3.3
213.1266 C15H17O+ 1 213.1274 -3.93
213.161 C16H21+ 1 213.1638 -13
214.1343 C15H18O+ 1 214.1352 -4.25
219.1221 C17H15+ 1 219.1168 23.9
220.1252 C17H16+ 1 220.1247 2.63
221.1343 C17H17+ 1 221.1325 8.47
223.1452 C17H19+ 1 223.1481 -13.27
224.1577 C17H20+ 1 224.156 7.84
225.1628 C17H21+ 1 225.1638 -4.38
229.1563 C16H21O+ 1 229.1587 -10.5
235.1504 C18H19+ 1 235.1481 9.57
237.1609 C18H21+ 1 237.1638 -12.03
239.1396 C17H19O+ 1 239.143 -14.35
241.1945 C18H25+ 1 241.1951 -2.24
251.1781 C19H23+ 1 251.1794 -5.4
255.179 C18H23O+ 1 255.1743 18.4
261.1664 C20H21+ 1 261.1638 9.95
265.1945 C20H25+ 1 265.1951 -2.14
266.204 C20H26+ 1 266.2029 4.12
269.1878 C19H25O+ 1 269.19 -8.16
294.1936 C21H26O+ 1 294.1978 -14.48
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
77.0381 2163.9 97
79.0541 2324.3 104
80.062 67.1 3
81.0339 458 20
81.0698 1416.5 63
82.0397 265.1 11
83.0486 1913.1 85
83.0857 141.4 6
91.0541 2829.6 126
93.0701 2476.5 111
95.0489 1192.6 53
95.0852 3680 165
97.0645 14264 639
103.0545 206.2 9
105.0692 1726.5 77
107.0478 214.4 9
107.0844 646 28
108.0569 450.6 20
109.0642 760.7 34
109.1012 302.4 13
110.0701 59.4 2
111.0797 141.1 6
117.0691 607.6 27
119.085 1796 80
120.0943 98 4
121.0648 450.2 20
121.1 797.9 35
123.0805 22271.9 999
125.0577 98.4 4
128.0602 420.9 18
129.0682 263.6 11
131.0859 1204 54
133.1005 1120.6 50
134.1059 46.3 2
135.0797 306.1 13
135.1156 573.5 25
137.0954 1993.4 89
140.0624 97.4 4
141.0694 112 5
142.0768 696.5 31
143.0852 1083.3 48
144.0906 596.3 26
145.0651 179.6 8
145.1009 1173.5 52
147.0797 395.9 17
147.1175 764.2 34
149.0957 278.2 12
151.11 318.9 14
153.0702 33.8 1
153.0913 73 3
154.0778 40.2 1
155.0861 476.4 21
156.0921 280.7 12
157.1018 1111.7 49
158.1082 73.9 3
159.1152 390.1 17
160.09 129 5
160.1252 374.1 16
161.0955 478.7 21
163.1122 256.1 11
163.1471 75.3 3
166.0748 91.4 4
167.0858 218.6 9
168.0921 286.7 12
169.099 263.6 11
171.1143 565.8 25
173.1324 931.1 41
175.1483 190.5 8
177.1277 54.2 2
180.0926 121.5 5
181.0969 289.9 13
182.107 336.4 15
183.1161 544.6 24
185.1309 582.6 26
187.1472 92 4
188.0809 138.2 6
189.1609 70.3 3
193.1004 202.1 9
195.1181 426 19
196.1234 38.8 1
197.1299 363.7 16
199.1446 167.6 7
200.1217 22.5 1
202.0747 65.1 2
205.1211 116.8 5
208.1251 114 5
211.147 126.2 5
212.1189 23.1 1
213.1266 393.2 17
213.161 345.6 15
214.1343 985.1 44
219.1221 64 2
220.1252 132.1 5
221.1343 142.2 6
223.1452 153.6 6
224.1577 104.4 4
225.1628 282.1 12
229.1563 129.1 5
235.1504 105.7 4
237.1609 71.3 3
239.1396 185.5 8
241.1945 82.6 3
251.1781 465.4 20
255.179 41.3 1
261.1664 141.3 6
265.1945 47.1 2
266.204 47.9 2
269.1878 102.2 4
294.1936 71.8 3
//
