ACCESSION: MSBNK-KWR-KW104901
RECORD_TITLE: cyclic3-(1,2-ethanediylacetale)-estra-5(10),9(11)-diene-3,17-dione; LC-ESI-ITFT; MS2; CE: 35 eV; R=nominal; [M+H]+
DATE: 2017.03.12
AUTHORS: Erik Emke, Andrea Brunner, KWR
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017 KWR watercycle research institute
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1049

CH$NAME: cyclic3-(1,2-ethanediylacetale)-estra-5(10),9(11)-diene-3,17-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₂₆O₃
CH$EXACT_MASS: 314.1882
CH$SMILES: C[C@]12CC=C3[C@@H](CCC4=C3CCC5(C4)OCCO5)[C@@H]1CCC2=O
CH$IUPAC: InChI=1S/C20H26O3/c1-19-8-6-15-14-7-9-20(22-10-11-23-20)12-13(14)2-3-16(15)17(19)4-5-18(19)21/h6,16-17H,2-5,7-12H2,1H3/t16-,17+,19+/m1/s1
CH$LINK: CAS 5571-36-8
CH$LINK: PUBCHEM CID:7076399
CH$LINK: INCHIKEY XUOQKQRMICQUQC-AOIWGVFYSA-N
CH$LINK: CHEMSPIDER 5429226
CH$LINK: COMPTOX DTXSID30427741

AC$INSTRUMENT: Orbitrap Classic, Thermo Scientific
AC$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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV IT-MS
AC$MASS_SPECTROMETRY: RESOLUTION nominal
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x150mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 0/100 at 40 min, 0/100 at 45 min, 95/5 at 47 min, 95/5 at 52 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 23.221 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05% formic acid

MS$FOCUSED_ION: BASE_PEAK 315.1949
MS$FOCUSED_ION: PRECURSOR_M/Z 315.1955
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.0

PK$SPLASH: splash10-0a4i-0390000000-627d48ac2a00fd1497e9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.9924 C6HO3+ 1 120.992 3.53
  157.1339 C8H17N2O+ 1 157.1335 2.17
  159.1012 C8H15O3+ 1 159.1016 -2.55
  173.0924 C7H13N2O3+ 1 173.0921 1.69
  175.1433 C8H19N2O2+ 1 175.1441 -4.53
  181.1949 C13H25+ 1 181.1951 -0.72
  223.1207 C12H17NO3+ 1 223.1203 1.67
  227.2011 C14H27O2+ 1 227.2006 2.57
  241.1189 C11H17N2O4+ 1 241.1183 2.54
  244.2054 C17H26N+ 1 244.206 -2.43
  255.1697 C13H23N2O3+ 1 255.1703 -2.39
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  120.9924 182.5 8
  157.1339 2246.9 107
  159.1012 467.7 22
  173.0924 341.3 16
  175.1433 4691.5 224
  181.1949 648 30
  223.1207 706.9 33
  227.2011 1417.7 67
  241.1189 1795.8 85
  244.2054 64.3 3
  255.1697 20921.2 999
//