ACCESSION: MSBNK-LCSB-LU031801
RECORD_TITLE: Cyproterone acetate; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 318
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9608
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9606
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Cyproterone acetate
CH$NAME: [(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl] acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H29ClO4
CH$EXACT_MASS: 416.1754
CH$SMILES: CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@]12C)C(C)=O
CH$IUPAC: InChI=1S/C24H29ClO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3/t14-,15+,16-,17-,18-,22-,23-,24-/m0/s1
CH$LINK: CAS
427-51-0
CH$LINK: CHEBI
50743
CH$LINK: KEGG
D01368
CH$LINK: PUBCHEM
CID:9880
CH$LINK: INCHIKEY
UWFYSQMTEOIJJG-FDTZYFLXSA-N
CH$LINK: CHEMSPIDER
9496
AC$INSTRUMENT: Q Exactive 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 15
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.263 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 417.1827
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4555007.125
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-014i-0001900000-d5078569dc73d022c3ce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
107.0855 C8H11+ 1 107.0855 -0.1
133.1012 C10H13+ 1 133.1012 0.51
145.1009 C11H13+ 2 145.1012 -1.95
147.1168 C11H15+ 2 147.1168 -0.22
151.1114 C10H15O+ 2 151.1117 -2.31
175.1115 C12H15O+ 2 175.1117 -1.26
181.0418 C10H10ClO+ 1 181.0415 1.78
181.0774 C11H14Cl+ 1 181.0779 -2.31
201.1279 C14H17O+ 2 201.1274 2.6
205.042 C12H10ClO+ 1 205.0415 2.68
261.1641 C20H21+ 2 261.1638 1.24
263.1442 C19H19O+ 2 263.143 4.31
277.1585 C20H21O+ 2 277.1587 -0.84
278.1665 C20H22O+ 2 278.1665 0.11
279.1742 C20H23O+ 2 279.1743 -0.36
297.1403 C20H22Cl+ 1 297.1405 -0.49
303.1743 C22H23O+ 2 303.1743 -0.29
313.1355 C20H22ClO+ 1 313.1354 0.46
314.1435 C20H23ClO+ 1 314.1432 1.11
315.1512 C20H24ClO+ 1 315.151 0.49
321.1851 C22H25O2+ 2 321.1849 0.47
339.1512 C22H24ClO+ 1 339.151 0.67
357.1617 C22H26ClO2+ 1 357.1616 0.43
417.183 C24H30ClO4+ 1 417.1827 0.62
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
107.0855 4173.5 1
133.1012 7040.4 1
145.1009 8298.1 2
147.1168 40357.6 10
151.1114 3974.4 1
175.1115 4732.3 1
181.0418 5408 1
181.0774 6204.6 1
201.1279 11775.2 3
205.042 12758.4 3
261.1641 8036.6 2
263.1442 3919.7 1
277.1585 5835.5 1
278.1665 8194.7 2
279.1742 44613.2 12
297.1403 6209.9 1
303.1743 15494.2 4
313.1355 41565.5 11
314.1435 27984.3 7
315.1512 56151.2 15
321.1851 100469.3 27
339.1512 14058.5 3
357.1617 480253.5 129
417.183 3711666 999
//
