ACCESSION: MSBNK-CASMI_2016-SM874903
RECORD_TITLE: Medroxyprogesteroneacetate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8749
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: 386.24571
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: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.468 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 315.2316
MS$FOCUSED_ION: PRECURSOR_M/Z 387.253
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-009i-2947000000-2c9190ea372fd54323e9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0181 C3H3O+ 1 55.0178 3.97
55.0544 C4H7+ 1 55.0542 3.95
59.0493 C3H7O+ 1 59.0491 2.64
61.0286 C2H5O2+ 1 61.0284 2.87
67.0543 C5H7+ 1 67.0542 1.52
69.0337 C4H5O+ 1 69.0335 2.84
69.0699 C5H9+ 1 69.0699 0.51
77.0388 C6H5+ 1 77.0386 3.29
79.0542 C6H7+ 1 79.0542 -0.15
81.0335 C5H5O+ 1 81.0335 0.38
81.0699 C6H9+ 1 81.0699 -0.01
83.0491 C5H7O+ 1 83.0491 -0.03
85.0648 C5H9O+ 1 85.0648 0.32
91.0541 C7H7+ 1 91.0542 -1.26
93.0699 C7H9+ 1 93.0699 -0.2
95.0491 C6H7O+ 1 95.0491 -0.21
95.0855 C7H11+ 1 95.0855 -0.29
97.0648 C6H9O+ 1 97.0648 -0.21
99.0804 C6H11O+ 1 99.0804 -0.44
105.0699 C8H9+ 1 105.0699 0.19
107.0855 C8H11+ 1 107.0855 0.2
108.0569 C7H8O+ 1 108.057 -0.78
109.0647 C7H9O+ 1 109.0648 -0.42
109.1012 C8H13+ 1 109.1012 0.21
111.0804 C7H11O+ 1 111.0804 -0.05
117.0698 C9H9+ 1 117.0699 -0.37
119.0855 C9H11+ 1 119.0855 -0.03
121.0646 C8H9O+ 1 121.0648 -1.21
121.1012 C9H13+ 1 121.1012 -0.08
123.0804 C8H11O+ 1 123.0804 -0.13
125.0963 C8H13O+ 1 125.0961 1.78
129.0699 C10H9+ 1 129.0699 -0.19
131.0854 C10H11+ 1 131.0855 -1.03
133.1012 C10H13+ 1 133.1012 -0.13
135.0804 C9H11O+ 1 135.0804 -0.43
135.1168 C10H15+ 1 135.1168 -0.37
137.096 C9H13O+ 1 137.0961 -0.47
139.1117 C9H15O+ 1 139.1117 -0.2
141.0702 C11H9+ 1 141.0699 2.55
142.078 C11H10+ 1 142.0777 2.16
143.0856 C11H11+ 1 143.0855 0.27
144.0931 C11H12+ 1 144.0934 -1.69
145.1011 C11H13+ 1 145.1012 -0.47
147.1167 C11H15+ 1 147.1168 -0.58
149.0961 C10H13O+ 1 149.0961 0.39
149.1326 C11H17+ 1 149.1325 0.64
151.1118 C10H15O+ 1 151.1117 0.25
155.0855 C12H11+ 1 155.0855 -0.02
156.0933 C12H12+ 1 156.0934 -0.39
157.1011 C12H13+ 1 157.1012 -0.27
158.1087 C12H14+ 1 158.109 -1.88
159.0803 C11H11O+ 1 159.0804 -1.12
159.1168 C12H15+ 1 159.1168 -0.12
161.096 C11H13O+ 1 161.0961 -0.88
161.1324 C12H17+ 1 161.1325 -0.46
163.1117 C11H15O+ 1 163.1117 -0.54
163.1481 C12H19+ 1 163.1481 -0.22
165.1271 C11H17O+ 1 165.1274 -1.5
169.1013 C13H13+ 1 169.1012 0.72
170.109 C13H14+ 1 170.109 0.2
171.1168 C13H15+ 1 171.1168 -0.31
173.096 C12H13O+ 1 173.0961 -0.48
173.1325 C13H17+ 1 173.1325 -0.09
174.1405 C13H18+ 1 174.1403 1.07
175.1118 C12H15O+ 1 175.1117 0.35
175.1481 C13H19+ 1 175.1481 0.13
177.1273 C12H17O+ 1 177.1274 -0.3
177.1637 C13H21+ 1 177.1638 -0.18
181.1011 C14H13+ 1 181.1012 -0.19
182.1087 C14H14+ 1 182.109 -1.51
183.1169 C14H15+ 1 183.1168 0.27
184.1244 C14H16+ 1 184.1247 -1.29
185.1324 C14H17+ 1 185.1325 -0.27
187.1118 C13H15O+ 1 187.1117 0.06
187.148 C14H19+ 1 187.1481 -0.48
189.1273 C13H17O+ 1 189.1274 -0.47
189.1639 C14H21+ 1 189.1638 0.78
191.143 C13H19O+ 1 191.143 -0.26
195.1169 C15H15+ 1 195.1168 0.32
196.1243 C15H16+ 1 196.1247 -1.92
197.1325 C15H17+ 1 197.1325 -0.03
198.1398 C15H18+ 1 198.1403 -2.32
199.1481 C15H19+ 1 199.1481 0.01
201.1276 C14H17O+ 1 201.1274 1.24
201.1638 C15H21+ 1 201.1638 0.36
203.1431 C14H19O+ 1 203.143 0.37
203.1794 C15H23+ 1 203.1794 -0.35
205.1586 C14H21O+ 1 205.1587 -0.33
207.1168 C16H15+ 1 207.1168 0.1
209.1322 C16H17+ 1 209.1325 -1.24
211.1481 C16H19+ 1 211.1481 -0.09
213.1273 C15H17O+ 1 213.1274 -0.58
213.1636 C16H21+ 1 213.1638 -0.83
214.1351 C15H18O+ 1 214.1352 -0.33
215.143 C15H19O+ 1 215.143 -0.17
215.1795 C16H23+ 1 215.1794 0.43
217.1588 C15H21O+ 1 217.1587 0.52
221.1325 C17H17+ 1 221.1325 0
223.1477 C17H19+ 1 223.1481 -2.07
224.1557 C17H20+ 1 224.156 -1.15
225.1638 C17H21+ 1 225.1638 0.1
226.1712 C17H22+ 1 226.1716 -1.63
227.143 C16H19O+ 1 227.143 -0.15
227.1792 C17H23+ 1 227.1794 -0.93
229.1589 C16H21O+ 1 229.1587 1.03
231.1743 C16H23O+ 1 231.1743 -0.38
233.1541 C15H21O2+ 1 233.1536 2.06
235.1477 C18H19+ 1 235.1481 -1.88
237.1637 C18H21+ 1 237.1638 -0.4
238.1709 C18H22+ 1 238.1716 -3
239.1429 C17H19O+ 1 239.143 -0.57
239.18 C18H23+ 1 239.1794 2.33
241.1589 C17H21O+ 1 241.1587 0.75
241.1947 C18H25+ 1 241.1951 -1.63
243.174 C17H23O+ 1 243.1743 -1.34
245.1899 C17H25O+ 1 245.19 -0.35
249.1634 C19H21+ 1 249.1638 -1.58
251.1795 C19H23+ 1 251.1794 0.36
252.1877 C19H24+ 1 252.1873 1.65
253.1585 C18H21O+ 1 253.1587 -0.83
255.1746 C18H23O+ 1 255.1743 0.96
257.1535 C17H21O2+ 1 257.1536 -0.22
265.195 C20H25+ 1 265.1951 -0.12
266.203 C20H26+ 1 266.2029 0.3
267.1741 C19H23O+ 1 267.1743 -1.08
267.2107 C20H27+ 1 267.2107 -0.19
269.1901 C19H25O+ 1 269.19 0.56
275.1629 C17H23O3+ 1 275.1642 -4.48
281.1898 C20H25O+ 1 281.19 -0.54
281.2269 C21H29+ 1 281.2264 1.71
283.2057 C20H27O+ 1 283.2056 0.15
284.2137 C20H28O+ 1 284.2135 0.65
285.2213 C20H29O+ 1 285.2213 0.19
291.2108 C22H27+ 1 291.2107 0.36
301.2167 C20H29O2+ 1 301.2162 1.68
303.2321 C20H31O2+ 1 303.2319 0.69
309.2213 C22H29O+ 1 309.2213 0.14
317.1749 C19H25O4+ 1 317.1747 0.43
327.2319 C22H31O2+ 1 327.2319 0.03
345.2424 C22H33O3+ 1 345.2424 0.02
387.253 C24H35O4+ 1 387.253 0
PK$NUM_PEAK: 141
PK$PEAK: m/z int. rel.int.
55.0181 117198.8 1
55.0544 356078.6 5
59.0493 79705.4 1
61.0286 91065 1
67.0543 1472709.6 24
69.0337 70015.7 1
69.0699 475057.8 7
77.0388 83817.5 1
79.0542 966673.6 16
81.0335 96484.8 1
81.0699 1456519.4 24
83.0491 2997756.8 50
85.0648 355322.4 5
91.0541 624395 10
93.0699 2108608 35
95.0491 520390.8 8
95.0855 3533908.8 59
97.0648 24094342 402
99.0804 753080.3 12
105.0699 2164698 36
107.0855 1940895.8 32
108.0569 236634.5 3
109.0647 1058494 17
109.1012 1374050 22
111.0804 2399263.2 40
117.0698 419169.3 7
119.0855 2321736.2 38
121.0646 548057.6 9
121.1012 1202195.8 20
123.0804 45001784 751
125.0963 105319.8 1
129.0699 290242.2 4
131.0854 1470780.9 24
133.1012 2189320.8 36
135.0804 811350 13
135.1168 970984.6 16
137.096 5238769 87
139.1117 85972.4 1
141.0702 88108.5 1
142.078 82801.3 1
143.0856 1238312 20
144.0931 93557.8 1
145.1011 4352189 72
147.1167 4050924 67
149.0961 340858.1 5
149.1326 490631 8
151.1118 424298.7 7
155.0855 538263.1 8
156.0933 332984.9 5
157.1011 1696440.5 28
158.1087 106318.4 1
159.0803 145171.6 2
159.1168 2307005.8 38
161.096 466552.8 7
161.1324 2707571 45
163.1117 750402.5 12
163.1481 782534.2 13
165.1271 73261.5 1
169.1013 1101623.5 18
170.109 67645.9 1
171.1168 3207828.8 53
173.096 267424.6 4
173.1325 4593700.5 76
174.1405 130564.6 2
175.1118 1250804 20
175.1481 6240289 104
177.1273 1115693.4 18
177.1637 89209.7 1
181.1011 246722.8 4
182.1087 235160.6 3
183.1169 1084852 18
184.1244 86902.9 1
185.1324 1850190 30
187.1118 897129.1 14
187.148 2287212 38
189.1273 1519871.4 25
189.1639 499364.1 8
191.143 715510.4 11
195.1169 593398.4 9
196.1243 67184.8 1
197.1325 1627614.9 27
198.1398 260051.1 4
199.1481 1785692.1 29
201.1276 271519.4 4
201.1638 770898.8 12
203.1431 1199852.5 20
203.1794 317882.8 5
205.1586 2562868.5 42
207.1168 93416.3 1
209.1322 642255.6 10
211.1481 1415256.9 23
213.1273 439682.7 7
213.1636 872050.8 14
214.1351 4903721.5 81
215.143 1749347.1 29
215.1795 100376.4 1
217.1588 1030276.2 17
221.1325 446340.6 7
223.1477 370794.9 6
224.1557 148517 2
225.1638 1822692.6 30
226.1712 146871.3 2
227.143 439543.5 7
227.1792 1747513.8 29
229.1589 115688.2 1
231.1743 372028.8 6
233.1541 64114.2 1
235.1477 155869.7 2
237.1637 220067 3
238.1709 78303.2 1
239.1429 367733.7 6
239.18 450393.7 7
241.1589 270027.5 4
241.1947 139092.5 2
243.174 552829.1 9
245.1899 650823.2 10
249.1634 312250.6 5
251.1795 1007839.5 16
252.1877 68987.3 1
253.1585 334423.8 5
255.1746 85671.1 1
257.1535 2305747.8 38
265.195 696031.4 11
266.203 1812677.1 30
267.1741 314198.2 5
267.2107 6272048.5 104
269.1901 1269910 21
275.1629 71740.5 1
281.1898 126429.5 2
281.2269 223572.7 3
283.2057 2138317 35
284.2137 1720395.8 28
285.2213 14479552 241
291.2108 1014476.8 16
301.2167 79955.2 1
303.2321 397333 6
309.2213 4369486 72
317.1749 91538.2 1
327.2319 36001520 601
345.2424 435101.2 7
387.253 59813392 999
//
