ACCESSION: MSBNK-CASMI_2016-SM873901
RECORD_TITLE: Medroxyprogesterone; 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 8739
CH$NAME: Medroxyprogesterone
CH$NAME: 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$EXACT_MASS: 344.23514
CH$SMILES: CC1CC2C3CCC(O)(C(C)=O)C3(C)CCC2C2(C)CCC(=O)C=C12
CH$IUPAC: InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3
CH$LINK: CAS
520-85-4
CH$LINK: PUBCHEM
CID:541103
CH$LINK: INCHIKEY
FRQMUZJSZHZSGN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
471209
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.203 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 345.2421
MS$FOCUSED_ION: PRECURSOR_M/Z 345.2424
MS$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: splash10-006t-3916000000-f1b704b4b765820320e8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.018 C3H3O+ 1 55.0178 3.42
55.0544 C4H7+ 1 55.0542 4.02
67.0543 C5H7+ 1 67.0542 0.95
69.0335 C4H5O+ 1 69.0335 0.52
69.07 C5H9+ 1 69.0699 1.17
77.0387 C6H5+ 1 77.0386 1.41
79.0542 C6H7+ 1 79.0542 -0.05
81.0699 C6H9+ 1 81.0699 -0.01
83.0491 C5H7O+ 1 83.0491 -0.3
85.0647 C5H9O+ 1 85.0648 -0.76
87.044 C4H7O2+ 1 87.0441 -0.46
91.0542 C7H7+ 1 91.0542 0.16
93.0698 C7H9+ 1 93.0699 -0.69
95.0491 C6H7O+ 1 95.0491 -0.77
95.0855 C7H11+ 1 95.0855 -0.29
97.0648 C6H9O+ 1 97.0648 -0.29
99.0803 C6H11O+ 1 99.0804 -1.14
105.0698 C8H9+ 1 105.0699 -0.46
107.0855 C8H11+ 1 107.0855 0.13
109.0647 C7H9O+ 1 109.0648 -0.56
109.1011 C8H13+ 1 109.1012 -0.35
111.0805 C7H11O+ 1 111.0804 0.15
117.0698 C9H9+ 1 117.0699 -0.44
119.0855 C9H11+ 1 119.0855 -0.23
121.0647 C8H9O+ 1 121.0648 -0.9
121.1012 C9H13+ 1 121.1012 -0.21
123.0804 C8H11O+ 1 123.0804 -0.25
125.0962 C8H13O+ 1 125.0961 0.81
129.0695 C10H9+ 1 129.0699 -2.67
131.0855 C10H11+ 1 131.0855 -0.21
133.1011 C10H13+ 1 133.1012 -0.7
135.0803 C9H11O+ 1 135.0804 -0.76
135.1168 C10H15+ 1 135.1168 -0.15
137.096 C9H13O+ 1 137.0961 -0.58
143.0854 C11H11+ 1 143.0855 -1.22
145.1011 C11H13+ 1 145.1012 -0.37
147.0803 C10H11O+ 1 147.0804 -0.94
147.1167 C11H15+ 1 147.1168 -0.58
149.0962 C10H13O+ 1 149.0961 0.59
149.1325 C11H17+ 1 149.1325 -0.08
151.1117 C10H15O+ 1 151.1117 -0.26
155.0856 C12H11+ 1 155.0855 0.18
157.1011 C12H13+ 1 157.1012 -0.36
159.1168 C12H15+ 1 159.1168 -0.22
161.0961 C11H13O+ 1 161.0961 -0.12
161.1324 C12H17+ 1 161.1325 -0.36
163.1117 C11H15O+ 1 163.1117 -0.35
163.1481 C12H19+ 1 163.1481 -0.31
165.1274 C11H17O+ 1 165.1274 -0.21
169.1012 C13H13+ 1 169.1012 -0.09
171.1167 C13H15+ 1 171.1168 -0.49
173.1324 C13H17+ 1 173.1325 -0.26
175.1118 C12H15O+ 1 175.1117 0.18
175.1481 C13H19+ 1 175.1481 -0.05
177.1273 C12H17O+ 1 177.1274 -0.3
183.1168 C14H15+ 1 183.1168 -0.15
185.0959 C13H13O+ 1 185.0961 -1.22
185.1325 C14H17+ 1 185.1325 -0.03
187.1119 C13H15O+ 1 187.1117 0.87
187.148 C14H19+ 1 187.1481 -0.64
189.1273 C13H17O+ 1 189.1274 -0.71
189.1637 C14H21+ 1 189.1638 -0.51
191.1431 C13H19O+ 1 191.143 0.06
195.1168 C15H15+ 1 195.1168 -0.31
197.1323 C15H17+ 1 197.1325 -0.88
199.1481 C15H19+ 1 199.1481 -0.3
201.1638 C15H21+ 1 201.1638 0.21
203.1428 C14H19O+ 1 203.143 -0.99
203.1795 C15H23+ 1 203.1794 0.47
205.1587 C14H21O+ 1 205.1587 0.11
207.1178 C16H15+ 1 207.1168 4.6
209.1323 C16H17+ 1 209.1325 -1.02
211.1482 C16H19+ 1 211.1481 0.2
213.1271 C15H17O+ 1 213.1274 -1.29
213.1635 C16H21+ 1 213.1638 -1.47
214.1351 C15H18O+ 1 214.1352 -0.48
215.1431 C15H19O+ 1 215.143 0.12
217.1589 C15H21O+ 1 217.1587 0.94
221.1324 C17H17+ 1 221.1325 -0.34
223.1476 C17H19+ 1 223.1481 -2.34
225.164 C17H21+ 1 225.1638 0.78
227.1431 C16H19O+ 1 227.143 0.39
227.1794 C17H23+ 1 227.1794 0.08
229.159 C16H21O+ 1 229.1587 1.16
231.1743 C16H23O+ 1 231.1743 -0.38
235.1484 C18H19+ 1 235.1481 0.97
237.1637 C18H21+ 1 237.1638 -0.47
239.1426 C17H19O+ 1 239.143 -1.78
239.1794 C18H23+ 1 239.1794 0.03
241.1577 C17H21O+ 1 241.1587 -4
241.1954 C18H25+ 1 241.1951 1.54
243.1743 C17H23O+ 1 243.1743 -0.21
245.1897 C17H25O+ 1 245.19 -1.03
251.1797 C19H23+ 1 251.1794 0.91
253.1586 C18H21O+ 1 253.1587 -0.41
255.1741 C18H23O+ 1 255.1743 -0.96
257.1535 C17H21O2+ 1 257.1536 -0.46
257.19 C18H25O+ 1 257.19 -0.02
259.2058 C18H27O+ 1 259.2056 0.61
265.1949 C20H25+ 1 265.1951 -0.7
266.2028 C20H26+ 1 266.2029 -0.39
267.1741 C19H23O+ 1 267.1743 -1.08
267.2106 C20H27+ 1 267.2107 -0.31
269.1897 C19H25O+ 1 269.19 -1.03
271.2056 C19H27O+ 1 271.2056 -0.3
273.1843 C18H25O2+ 1 273.1849 -2.35
275.1641 C17H23O3+ 1 275.1642 -0.27
281.2271 C21H29+ 1 281.2264 2.58
283.2061 C20H27O+ 1 283.2056 1.55
284.2133 C20H28O+ 1 284.2135 -0.42
285.2214 C20H29O+ 1 285.2213 0.29
287.2002 C19H27O2+ 1 287.2006 -1.13
291.2109 C22H27+ 1 291.2107 0.46
299.2374 C21H31O+ 1 299.2369 1.63
303.2318 C20H31O2+ 1 303.2319 -0.31
309.2213 C22H29O+ 1 309.2213 0.04
327.2319 C22H31O2+ 1 327.2319 0.13
345.2424 C22H33O3+ 1 345.2424 0.02
PK$NUM_PEAK: 118
PK$PEAK: m/z int. rel.int.
55.018 285527.4 2
55.0544 412595.7 3
67.0543 1894711.9 14
69.0335 142377.8 1
69.07 880729.6 6
77.0387 171688.4 1
79.0542 1455671.6 11
81.0699 1735839 13
83.0491 3144332.2 24
85.0647 290655.4 2
87.044 424548.8 3
91.0542 882107.8 6
93.0698 2827761.8 22
95.0491 808775.2 6
95.0855 3844034 30
97.0648 48537320 383
99.0803 365045.5 2
105.0698 2476091.5 19
107.0855 2378087 18
109.0647 1337175.8 10
109.1011 1119122.2 8
111.0805 829248.9 6
117.0698 477805.9 3
119.0855 2987496.5 23
121.0647 544261.9 4
121.1012 1852472 14
123.0804 109552400 865
125.0962 154274.3 1
129.0695 285043.1 2
131.0855 1479777 11
133.1011 2269691.5 17
135.0803 1174845 9
135.1168 861198.2 6
137.096 5774269.5 45
143.0854 1178125.2 9
145.1011 2918121.8 23
147.0803 309562.8 2
147.1167 2459613 19
149.0962 885657.6 6
149.1325 542928.2 4
151.1117 400014.1 3
155.0856 394600.9 3
157.1011 1327104 10
159.1168 1911147.1 15
161.0961 770510.8 6
161.1324 1743784 13
163.1117 1610488.2 12
163.1481 306965.8 2
165.1274 151979.6 1
169.1012 744534.7 5
171.1167 1840016.8 14
173.1324 3378771.5 26
175.1118 1243169 9
175.1481 1898918.8 15
177.1273 1647218 13
183.1168 838298.4 6
185.0959 162708 1
185.1325 1835103.6 14
187.1119 728652.6 5
187.148 1665943.2 13
189.1273 1509377.8 11
189.1637 591506.5 4
191.1431 1335402.2 10
195.1168 434073.6 3
197.1323 1475848 11
199.1481 1602808.9 12
201.1638 433454 3
203.1428 1057714.6 8
203.1795 144110.5 1
205.1587 1469308.8 11
207.1178 127090.7 1
209.1323 421936.1 3
211.1482 1127381.1 8
213.1271 428225.7 3
213.1635 816288.1 6
214.1351 995338.8 7
215.1431 1804416.2 14
217.1589 778209.6 6
221.1324 149377.8 1
223.1476 364982.5 2
225.164 1081005.2 8
227.1431 167002.9 1
227.1794 1333656.4 10
229.159 562694.4 4
231.1743 517100.7 4
235.1484 161301.5 1
237.1637 404119.2 3
239.1426 821924 6
239.1794 490865.6 3
241.1577 171497 1
241.1954 128341.9 1
243.1743 388554.8 3
245.1897 351389 2
251.1797 1023729 8
253.1586 286576.2 2
255.1741 333989.5 2
257.1535 2606349.8 20
257.19 366294.5 2
259.2058 302308.5 2
265.1949 305468.6 2
266.2028 407577.8 3
267.1741 284635.3 2
267.2106 3423095 27
269.1897 1021098.2 8
271.2056 131349.9 1
273.1843 152308.8 1
275.1641 1924698.4 15
281.2271 162743.2 1
283.2061 822620.6 6
284.2133 698451 5
285.2214 2744336.5 21
287.2002 248167.7 1
291.2109 753098.6 5
299.2374 335783.3 2
303.2318 354226.4 2
309.2213 2805859 22
327.2319 4376427.5 34
345.2424 126418304 999
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