ACCESSION: MSBNK-Eawag-EQ328401
RECORD_TITLE: Dienogest; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Otto J, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3284

CH$NAME: Dienogest
CH$NAME: 2-[(8S,13S,14S,17R)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₂₅NO₂
CH$EXACT_MASS: 311.18853
CH$SMILES: C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(CC#N)O
CH$IUPAC: InChI=1S/C20H25NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h12,17-18,23H,2-10H2,1H3/t17-,18+,19+,20-/m1/s1
CH$LINK: CAS 65928-58-7
CH$LINK: KEGG D03799
CH$LINK: PUBCHEM CID:68861
CH$LINK: INCHIKEY AZFLJNIPTRTECV-FUMNGEBKSA-N
CH$LINK: CHEMSPIDER 62093
CH$LINK: COMPTOX DTXSID80891478

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 312.1959
MS$FOCUSED_ION: PRECURSOR_M/Z 312.1958
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard
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 1.9.6

PK$SPLASH: splash10-03di-0009000000-f354babe14ff8cd78da5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  135.0802 C9H11O+ 1 135.0804 -1.64
  159.0803 C11H11O+ 1 159.0804 -0.95
  161.096 C11H13O+ 1 161.0961 -0.51
  294.1852 C20H24NO+ 1 294.1852 -0.04
  312.1958 C20H26NO2+ 1 312.1958 -0.15
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  135.0802 983820.8 1
  159.0803 1123404.2 1
  161.096 1441739.2 2
  294.1852 2503278.5 3
  312.1958 645466432 999
//