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MassBank Record: KW104904

cyclic3-(1,2-ethanediylacetale)-estra-5(10),9(11)-diene-3,17-dione; LC-ESI-ITFT; MS2; CE: 65 eV; R=30000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KW104904
RECORD_TITLE: cyclic3-(1,2-ethanediylacetale)-estra-5(10),9(11)-diene-3,17-dione; LC-ESI-ITFT; MS2; CE: 65 eV; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 65 eV FT-MS
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-0fdk-0090000000-6aa2626177ffbeb57b7b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  97.0648 C6H9O+ 1 97.0648 -0.42
  99.044 C5H7O2+ 1 99.0441 -0.11
  143.0854 C11H11+ 1 143.0855 -1.08
  157.1013 C12H13+ 1 157.1012 0.51
  159.0805 C11H11O+ 1 159.0804 0.31
  169.1012 C13H13+ 1 169.1012 0.21
  171.1167 C13H15+ 1 171.1168 -0.84
  175.1118 C12H15O+ 1 175.1117 0.17
  179.0854 C14H11+ 1 179.0855 -0.52
  179.1067 C11H15O2+ 1 179.1067 0.1
  181.1012 C14H13+ 1 181.1012 0.19
  183.1169 C14H15+ 1 183.1168 0.64
  189.2089 C11H27NO+ 1 189.2087 1.1
  193.1012 C15H13+ 1 193.1012 -0.14
  195.1168 C15H15+ 1 195.1168 -0.11
  196.1204 C10H16N2O2+ 1 196.1206 -1.13
  197.096 C14H13O+ 1 197.0961 -0.27
  197.1324 C15H17+ 1 197.1325 -0.16
  201.0909 C13H13O2+ 1 201.091 -0.7
  201.1272 C14H17O+ 1 201.1274 -0.81
  203.1066 C13H15O2+ 1 203.1067 -0.44
  205.1222 C13H17O2+ 1 205.1223 -0.7
  209.1323 C16H17+ 1 209.1325 -0.66
  211.1117 C15H15O+ 1 211.1117 -0.15
  211.148 C16H19+ 1 211.1481 -0.41
  213.1272 C15H17O+ 1 213.1274 -0.77
  219.1379 C14H19O2+ 1 219.138 -0.42
  223.1485 C17H19+ 1 223.1481 1.8
  225.1274 C16H17O+ 1 225.1274 0.02
  225.1638 C17H21+ 1 225.1638 -0.09
  229.1586 C16H21O+ 1 229.1587 -0.53
  235.148 C18H19+ 1 235.1481 -0.43
  236.1514 C13H20N2O2+ 1 236.1519 -2.38
  237.1636 C18H21+ 1 237.1638 -0.66
  241.1222 C16H17O2+ 1 241.1223 -0.41
  243.1748 C17H23O+ 1 243.1743 1.9
  253.1585 C18H21O+ 1 253.1587 -0.6
  254.1618 C13H22N2O3+ 1 254.1625 -2.53
  255.1378 C17H19O2+ 1 255.138 -0.78
  255.1741 C18H23O+ 1 255.1743 -0.88
  257.1538 C17H21O2+ 1 257.1536 0.91
  271.169 C18H23O2+ 1 271.1693 -0.92
  272.1723 C13H24N2O4+ 1 272.1731 -2.67
  296.0481 C20H8O3+ 1 296.0468 4.49
  297.1846 C20H25O2+ 1 297.1849 -1.03
  298.1879 C15H26N2O4+ 1 298.1887 -2.72
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  97.0648 3301.1 1
  99.044 71211.9 38
  143.0854 3694.7 1
  157.1013 14579.4 7
  159.0805 2571.9 1
  169.1012 2227.8 1
  171.1167 2248.9 1
  175.1118 22167.5 11
  179.0854 7061.9 3
  179.1067 3713.9 1
  181.1012 3956.2 2
  183.1169 5371.5 2
  189.2089 1900 1
  193.1012 25278.5 13
  195.1168 50196 26
  196.1204 2137.3 1
  197.096 38184.6 20
  197.1324 9591.5 5
  201.0909 4761.6 2
  201.1272 4807.2 2
  203.1066 2048.1 1
  205.1222 10056.5 5
  209.1323 19816.4 10
  211.1117 25647.7 13
  211.148 25810.1 13
  213.1272 11717.7 6
  219.1379 43232.2 23
  223.1485 2090.8 1
  225.1274 3939.9 2
  225.1638 16804.2 8
  229.1586 15955.2 8
  235.148 214589.8 114
  236.1514 7645 4
  237.1636 32586.6 17
  241.1222 9330.5 4
  243.1748 1967.5 1
  253.1585 1125611.1 602
  254.1618 26984.2 14
  255.1378 28269.1 15
  255.1741 37823.6 20
  257.1538 4417.2 2
  271.169 1310894.8 701
  272.1723 42147.5 22
  296.0481 2199.2 1
  297.1846 1867108.8 999
  298.1879 71671.1 38
//

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