ACCESSION: MSBNK-KWR-KW104903
RECORD_TITLE: cyclic3-(1,2-ethanediylacetale)-estra-5(10),9(11)-diene-3,17-dione; LC-ESI-ITFT; MS2; CE: 35 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 35 eV FT-MS II
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: splash10-006t-0090000000-e806510ea36cec1de8ce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
97.0648 C6H9O+ 1 97.0648 -0.42
99.0441 C5H7O2+ 1 99.0441 -0.04
157.1011 C12H13+ 1 157.1012 -0.36
175.1118 C12H15O+ 1 175.1117 0.17
179.086 C14H11+ 1 179.0855 2.63
179.1068 C11H15O2+ 1 179.1067 0.87
181.1014 C14H13+ 1 181.1012 1.29
183.1167 C14H15+ 1 183.1168 -0.86
193.1011 C15H13+ 1 193.1012 -0.37
195.1167 C15H15+ 1 195.1168 -0.5
196.016 C12H4O3+ 1 196.0155 2.76
197.0961 C14H13O+ 1 197.0961 0.2
197.1322 C15H17+ 1 197.1325 -1.55
201.0908 C13H13O2+ 1 201.091 -0.92
201.1268 C14H17O+ 1 201.1274 -2.86
205.1222 C13H17O2+ 1 205.1223 -0.55
207.1168 C16H15+ 1 207.1168 -0.03
209.1326 C16H17+ 1 209.1325 0.36
211.1118 C15H15O+ 1 211.1117 0.14
211.1481 C16H19+ 1 211.1481 -0.26
211.2164 C13H27N2+ 1 211.2169 -2.11
213.1272 C15H17O+ 1 213.1274 -0.77
219.1378 C14H19O2+ 1 219.138 -0.56
225.1636 C17H21+ 1 225.1638 -0.7
229.1586 C16H21O+ 1 229.1587 -0.2
235.1481 C18H19+ 1 235.1481 -0.11
237.1637 C18H21+ 1 237.1638 -0.15
241.1222 C16H17O2+ 1 241.1223 -0.35
250.1105 C16H14N2O+ 1 250.1101 1.7
253.1586 C18H21O+ 1 253.1587 -0.48
255.1378 C17H19O2+ 1 255.138 -0.78
255.1742 C18H23O+ 1 255.1743 -0.52
256.0745 C18H10NO+ 1 256.0757 -4.56
271.1691 C18H23O2+ 1 271.1693 -0.7
286.1565 C18H22O3+ 1 286.1563 0.41
297.1847 C20H25O2+ 1 297.1849 -0.62
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
97.0648 5358.3 1
99.0441 118204.9 38
157.1011 16165.9 5
175.1118 20631.1 6
179.086 7530.9 2
179.1068 5372.7 1
181.1014 8600.4 2
183.1167 10009.3 3
193.1011 26956.3 8
195.1167 59043.7 19
196.016 4845.5 1
197.0961 36846.2 11
197.1322 5040.3 1
201.0908 7935.2 2
201.1268 4273.9 1
205.1222 10889.2 3
207.1168 3466.7 1
209.1326 17671.9 5
211.1118 18795.7 6
211.1481 31765.4 10
211.2164 3805.8 1
213.1272 10729 3
219.1378 75935.2 24
225.1636 23396.4 7
229.1586 22283.6 7
235.1481 289893.2 93
237.1637 42924.6 13
241.1222 7598.8 2
250.1105 3319.7 1
253.1586 1449518.8 467
255.1378 38584.1 12
255.1742 63044.7 20
256.0745 3614.9 1
271.1691 1866732.9 602
286.1565 3653.5 1
297.1847 3095841.5 999
//
