ACCESSION: MSBNK-Eawag-EQ367253
RECORD_TITLE: Diethyl-phthalate; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3672
CH$NAME: Diethyl-phthalate
CH$NAME: Diethyl phthalate
CH$NAME: Diethyl benzene-1,2-dicarboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H14O4
CH$EXACT_MASS: 222.08921
CH$SMILES: CCOC(=O)C1=CC=CC=C1C(=O)OCC
CH$IUPAC: InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3
CH$LINK: CAS
84-66-2
CH$LINK: CHEBI
34698
CH$LINK: KEGG
C14175
CH$LINK: PUBCHEM
CID:6781
CH$LINK: INCHIKEY
FLKPEMZONWLCSK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
13837303
CH$LINK: COMPTOX
DTXSID7021780
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (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$CHROMATOGRAPHY: RETENTION_TIME 8.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 112.9857
MS$FOCUSED_ION: PRECURSOR_M/Z 221.0819
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
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: splash10-00di-9600000000-4bf131a7544bb092312a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0346 C4H5O- 1 69.0346 0.75
71.0503 C4H7O- 1 71.0502 1.29
73.066 C4H9O- 1 73.0659 1.66
75.0241 C6H3- 1 75.024 0.62
77.0396 C6H5- 1 77.0397 -1.22
93.0345 C6H5O- 1 93.0346 -0.52
99.0453 C5H7O2- 1 99.0452 1.08
107.0502 C7H7O- 1 107.0502 -0.45
108.0219 C6H4O2- 1 108.0217 1.59
119.0141 C7H3O2- 1 119.0139 2.16
121.0296 C7H5O2- 1 121.0295 0.47
134.0374 C8H6O2- 1 134.0373 0.46
135.0453 C8H7O2- 1 135.0452 1.31
147.0087 C8H3O3- 1 147.0088 -0.12
147.0817 C10H11O- 1 147.0815 1.23
149.0971 C10H13O- 1 149.0972 -0.26
165.0192 C8H5O4- 1 165.0193 -0.62
175.0764 C11H11O2- 1 175.0765 -0.53
177.0922 C11H13O2- 1 177.0921 0.38
179.0349 C9H7O4- 1 179.035 -0.24
190.9984 C9H3O5- 1 190.9986 -0.98
193.0868 C11H13O3- 1 193.087 -0.92
221.0822 C12H13O4- 1 221.0819 1.16
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
69.0346 42103.1 392
71.0503 107052.8 999
73.066 298.5 2
75.0241 1703.9 15
77.0396 338.3 3
93.0345 2894.3 27
99.0453 665.2 6
107.0502 5597.3 52
108.0219 436.4 4
119.0141 443 4
121.0296 52702.5 491
134.0374 19665.5 183
135.0453 1261.6 11
147.0087 8813.1 82
147.0817 6277.9 58
149.0971 2124.6 19
165.0192 3203 29
175.0764 1265.7 11
177.0922 1308.5 12
179.0349 523.7 4
190.9984 2895.1 27
193.0868 448 4
221.0822 610.5 5
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