ACCESSION: MSBNK-LCSB-LU099701
RECORD_TITLE: Mifepristone; 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 997
COMMENT: DATASET 20200303_ENTACT_RP_MIX502
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8539
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8537
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Mifepristone
CH$NAME: (8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₉H₃₅NO₂
CH$EXACT_MASS: 429.2668
CH$SMILES: CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)C1=CC=C(C=C1)N(C)C
CH$IUPAC: InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1
CH$LINK: CAS 84371-65-3
CH$LINK: CHEBI 50692
CH$LINK: KEGG D00585
CH$LINK: PUBCHEM CID:55245
CH$LINK: INCHIKEY VKHAHZOOUSRJNA-GCNJZUOMSA-N
CH$LINK: CHEMSPIDER 49889

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 16.426 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 430.2741
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8410984.75
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$SPLASH: splash10-001i-0000900000-1994e152ed37a2669742
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0886 C8H11N+ 1 121.0886 -0.16
  122.0963 C8H12N+ 1 122.0964 -0.75
  134.0964 C9H12N+ 1 134.0964 -0.49
  147.0804 C10H11O+ 1 147.0804 -0.17
  148.1119 C10H14N+ 1 148.1121 -1.21
  149.096 C10H13O+ 1 149.0961 -0.53
  159.0806 C11H11O+ 1 159.0804 1.26
  160.112 C11H14N+ 1 160.1121 -0.67
  162.1277 C11H16N+ 1 162.1277 -0.43
  163.1115 C11H15O+ 1 163.1117 -1.4
  173.0962 C12H13O+ 1 173.0961 0.58
  174.1278 C12H16N+ 1 174.1277 0.29
  186.1278 C13H16N+ 1 186.1277 0.61
  188.1435 C13H18N+ 1 188.1434 0.64
  199.1121 C14H15O+ 1 199.1117 1.65
  213.1276 C15H17O+ 1 213.1274 0.82
  225.1272 C16H17O+ 1 225.1274 -0.87
  242.1536 C16H20NO+ 1 242.1539 -1.37
  264.1749 C19H22N+ 1 264.1747 0.92
  265.1588 C19H21O+ 1 265.1587 0.33
  266.1901 C19H24N+ 1 266.1903 -0.88
  268.1697 C18H22NO+ 1 268.1696 0.45
  269.1533 C18H21O2+ 1 269.1536 -1.27
  280.1694 C19H22NO+ 1 280.1696 -0.55
  282.1853 C19H24NO+ 1 282.1852 0.24
  291.1739 C21H23O+ 1 291.1743 -1.48
  309.1848 C21H25O2+ 1 309.1849 -0.36
  372.2323 C26H30NO+ 1 372.2322 0.28
  412.2643 C29H34NO+ 1 412.2635 1.88
  415.2517 C28H33NO2+ 1 415.2506 2.68
  430.274 C29H36NO2+ 1 430.2741 -0.05
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  121.0886 21581 2
  122.0963 52013.9 6
  134.0964 109211.6 13
  147.0804 8331.5 1
  148.1119 25545.8 3
  149.096 9273.9 1
  159.0806 8657.7 1
  160.112 27376.3 3
  162.1277 20526.3 2
  163.1115 8189.8 1
  173.0962 9332.5 1
  174.1278 10492.8 1
  186.1278 16774.3 2
  188.1435 28859.2 3
  199.1121 8432.9 1
  213.1276 9972.1 1
  225.1272 10449.1 1
  242.1536 16497.6 2
  264.1749 11492.7 1
  265.1588 8649.5 1
  266.1901 14915.3 1
  268.1697 8846.8 1
  269.1533 38091.3 4
  280.1694 17574.9 2
  282.1853 32192.7 3
  291.1739 36713.7 4
  309.1848 83361.1 10
  372.2323 165794.2 20
  412.2643 54434.2 6
  415.2517 13982.3 1
  430.274 8136516.5 999
//