ACCESSION: MSBNK-UFZ-WANA2218213166PH
RECORD_TITLE: Medroxyprogesterone; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
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$EXACT_MASS: 344.235144884
CH$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: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$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 70 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.134 min
MS$FOCUSED_ION: BASE_PEAK 345.2422
MS$FOCUSED_ION: PRECURSOR_M/Z 345.2424
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 16404513
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-00dj-4900000000-1d2db5e7ba7db96057c8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0539 C5H7+ 1 67.0542 -4.52
69.0695 C5H9+ 1 69.0699 -4.83
79.054 C6H7+ 1 79.0542 -3.25
81.0334 C5H5O+ 1 81.0335 -1.53
81.0696 C6H9+ 1 81.0699 -3.23
83.0489 C5H7O+ 1 83.0491 -3.03
87.0438 C4H7O2+ 1 87.0441 -2.7
91.054 C7H7+ 1 91.0542 -2.66
93.0697 C7H9+ 1 93.0699 -2.29
95.0489 C6H7O+ 1 95.0491 -2.57
95.0853 C7H11+ 1 95.0855 -2.26
97.0645 C6H9O+ 1 97.0648 -2.54
105.0696 C8H9+ 1 105.0699 -2.4
107.0852 C8H11+ 1 107.0855 -2.93
108.0567 C7H8O+ 1 108.057 -2.12
109.0645 C7H9O+ 1 109.0648 -2.32
109.1009 C8H13+ 1 109.1012 -2.82
111.0801 C7H11O+ 1 111.0804 -2.75
117.0697 C9H9+ 1 117.0699 -1.76
119.0853 C9H11+ 1 119.0855 -2.32
121.0644 C8H9O+ 1 121.0648 -3.15
121.1009 C9H13+ 1 121.1012 -1.9
123.0801 C8H11O+ 1 123.0804 -2.73
129.0695 C10H9+ 1 129.0699 -2.57
131.0852 C10H11+ 1 131.0855 -2.87
133.1008 C10H13+ 1 133.1012 -2.48
135.0801 C9H11O+ 1 135.0804 -2.71
135.1163 C10H15+ 1 135.1168 -3.9
137.0957 C9H13O+ 1 137.0961 -2.56
142.0773 C11H10+ 1 142.0777 -2.69
143.0851 C11H11+ 1 143.0855 -2.67
144.093 C11H12+ 1 144.0934 -2.55
145.1009 C11H13+ 1 145.1012 -2.22
147.0802 C10H11O+ 1 147.0804 -1.93
147.1165 C11H15+ 1 147.1168 -2.5
149.0955 C10H13O+ 1 149.0961 -4.05
149.1321 C11H17+ 1 149.1325 -2.37
155.0853 C12H11+ 1 155.0855 -1.75
157.1007 C12H13+ 1 157.1012 -2.81
159.0808 C11H11O+ 1 159.0804 2.45
159.1164 C12H15+ 1 159.1168 -2.88
161.0958 C11H13O+ 1 161.0961 -1.94
161.1322 C12H17+ 1 161.1325 -1.8
163.1113 C11H15O+ 1 163.1117 -2.93
169.1006 C13H13+ 1 169.1012 -3.22
170.1086 C13H14+ 1 170.109 -2.21
171.1165 C13H15+ 1 171.1168 -2.19
173.0955 C12H13O+ 1 173.0961 -3.35
173.1321 C13H17+ 1 173.1325 -2.16
175.1113 C12H15O+ 1 175.1117 -2.44
175.1477 C13H19+ 1 175.1481 -2.57
177.1269 C12H17O+ 1 177.1274 -2.84
181.101 C14H13+ 1 181.1012 -0.97
183.1164 C14H15+ 1 183.1168 -2.37
185.1321 C14H17+ 1 185.1325 -2.08
187.1114 C13H15O+ 1 187.1117 -1.6
187.1483 C14H19+ 1 187.1481 0.8
189.1269 C13H17O+ 1 189.1274 -2.78
195.1163 C15H15+ 1 195.1168 -2.72
197.1322 C15H17+ 1 197.1325 -1.44
199.1108 C14H15O+ 1 199.1117 -4.89
199.1478 C15H19+ 1 199.1481 -1.64
201.1631 C15H21+ 1 201.1638 -3.5
209.1315 C16H17+ 1 209.1325 -4.85
211.1476 C16H19+ 1 211.1481 -2.33
214.1348 C15H18O+ 1 214.1352 -1.81
215.1424 C15H19O+ 1 215.143 -2.78
221.1317 C17H17+ 1 221.1325 -3.54
223.148 C17H19+ 1 223.1481 -0.35
225.1632 C17H21+ 1 225.1638 -2.77
227.1787 C17H23+ 1 227.1794 -3.4
251.1786 C19H23+ 1 251.1794 -3.16
257.1536 C17H21O2+ 1 257.1536 -0.15
266.2017 C20H26+ 1 266.2029 -4.6
267.2105 C20H27+ 1 267.2107 -0.98
269.1897 C19H25O+ 1 269.19 -1.16
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
67.0539 31465.7 22
69.0695 14680.2 10
79.054 24844.4 18
81.0334 2846.3 2
81.0696 33830.6 24
83.0489 54357.2 39
87.0438 5729.3 4
91.054 17989.9 13
93.0697 66931.9 48
95.0489 17073.7 12
95.0853 92207.6 67
97.0645 708342.4 516
105.0696 62897.8 45
107.0852 46836.9 34
108.0567 8030.8 5
109.0645 35828.3 26
109.1009 23923.2 17
111.0801 14178.6 10
117.0697 9941.8 7
119.0853 63978.7 46
121.0644 8678.1 6
121.1009 32976.1 24
123.0801 1369951.9 999
129.0695 8795.7 6
131.0852 34122 24
133.1008 51116.6 37
135.0801 13726.5 10
135.1163 9112.9 6
137.0957 105879.6 77
142.0773 5103.7 3
143.0851 19939 14
144.093 5216.6 3
145.1009 52012.2 37
147.0802 4855.3 3
147.1165 38689 28
149.0955 7595.5 5
149.1321 4298.4 3
155.0853 7919.6 5
157.1007 29840.3 21
159.0808 2773.9 2
159.1164 38156.2 27
161.0958 9788.3 7
161.1322 27714.6 20
163.1113 8805.4 6
169.1006 10947.5 7
170.1086 3092.2 2
171.1165 24696.7 18
173.0955 4436 3
173.1321 31375.2 22
175.1113 5714.8 4
175.1477 22022.6 16
177.1269 7973.4 5
181.101 3663.7 2
183.1164 16690.1 12
185.1321 13936 10
187.1114 7032.5 5
187.1483 9210.4 6
189.1269 9530.4 6
195.1163 3220.4 2
197.1322 16374 11
199.1108 3236.2 2
199.1478 12375.4 9
201.1631 3208.6 2
209.1315 6361.6 4
211.1476 10934.7 7
214.1348 25970.7 18
215.1424 14071.5 10
221.1317 3035.8 2
223.148 4577.5 3
225.1632 5340.5 3
227.1787 7984.9 5
251.1786 7606.1 5
257.1536 4814.4 3
266.2017 3047.2 2
267.2105 2893.9 2
269.1897 5314.8 3
//
