ACCESSION: MSBNK-UFZ-WANA242805070APH
RECORD_TITLE: Medroxyprogesteroneacetate; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2023.08.12
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$NAME: Medroxyprogesteroneacetate
CH$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: 386.245709568
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: 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 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-400
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 12.421 min
MS$FOCUSED_ION: BASE_PEAK 315.2317
MS$FOCUSED_ION: PRECURSOR_M/Z 387.253
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10381708
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: splash10-009i-1896000000-7ac30d5cf053ffd966b3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
97.0649 C6H9O+ 1 97.0648 1.18
111.0807 C7H11O+ 1 111.0804 2.13
123.0806 C8H11O+ 1 123.0804 0.97
137.0963 C9H13O+ 1 137.0961 1.73
145.1015 C11H13+ 1 145.1012 2.09
147.1168 C11H15+ 1 147.1168 -0.04
171.1167 C13H15+ 1 171.1168 -0.49
173.1325 C13H17+ 1 173.1325 0.33
175.1116 C12H15O+ 1 175.1117 -0.66
175.1483 C13H19+ 1 175.1481 1.21
177.128 C12H17O+ 1 177.1274 3.24
187.111 C13H15O+ 1 187.1117 -3.8
187.1484 C14H19+ 1 187.1481 1.38
191.1428 C13H19O+ 1 191.143 -1.21
197.1325 C15H17+ 1 197.1325 0.06
199.148 C15H19+ 1 199.1481 -0.69
203.1433 C14H19O+ 1 203.143 1.06
205.1588 C14H21O+ 1 205.1587 0.7
215.1432 C15H19O+ 1 215.143 0.84
217.1586 C15H21O+ 1 217.1587 -0.43
225.1647 C17H21+ 1 225.1638 4.05
227.1797 C17H23+ 1 227.1794 1.14
245.1902 C17H25O+ 1 245.19 0.98
251.1786 C19H23+ 1 251.1794 -3.24
257.1537 C17H21O2+ 1 257.1536 0.45
267.211 C20H27+ 1 267.2107 0.9
283.206 C20H27O+ 1 283.2056 1.14
285.2213 C20H29O+ 1 285.2213 0.06
291.2096 C22H27+ 1 291.2107 -3.94
309.2212 C22H29O+ 1 309.2213 -0.36
327.2317 C22H31O2+ 1 327.2319 -0.46
345.2423 C22H33O3+ 1 345.2424 -0.44
387.2535 C24H35O4+ 1 387.253 1.24
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
97.0649 25238.2 398
111.0807 3131.2 49
123.0806 63191.3 999
137.0963 8272.9 130
145.1015 3830.9 60
147.1168 2495.2 39
171.1167 4022.8 63
173.1325 6742.1 106
175.1116 2139.9 33
175.1483 8226.4 130
177.128 1988.4 31
187.111 2201 34
187.1484 4367.2 69
191.1428 1637.3 25
197.1325 2118.8 33
199.148 2446.8 38
203.1433 2801 44
205.1588 11182.2 176
215.1432 3023.3 47
217.1586 3364.8 53
225.1647 2399.1 37
227.1797 2578.4 40
245.1902 2671.2 42
251.1786 1160.5 18
257.1537 9468.4 149
267.211 18589.7 293
283.206 8596.3 135
285.2213 61109.3 966
291.2096 2756.9 43
309.2212 17294.7 273
327.2317 62384.6 986
345.2423 1583.3 25
387.2535 18054 285
//
