ACCESSION: MSBNK-Eawag-EQ367252
RECORD_TITLE: Diethyl-phthalate; LC-ESI-QFT; MS2; CE: 30; 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 30 (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-9810000000-2c960e7f0228478b0576
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
60.9931 CHO3- 1 60.9931 -0.94
69.0346 C4H5O- 1 69.0346 0.89
71.0503 C4H7O- 1 71.0502 1.43
73.066 C4H9O- 1 73.0659 1.53
77.0396 C6H5- 1 77.0397 -1.22
93.0347 C6H5O- 1 93.0346 0.88
99.045 C5H7O2- 1 99.0452 -1.24
105.0344 C7H5O- 1 105.0346 -1.7
107.0503 C7H7O- 1 107.0502 0.11
108.989 HN2O5- 1 108.9891 -1.05
121.0296 C7H5O2- 1 121.0295 0.55
134.0374 C8H6O2- 1 134.0373 0.24
135.0453 C8H7O2- 1 135.0452 0.87
147.0089 C8H3O3- 1 147.0088 0.83
147.0816 C10H11O- 1 147.0815 0.28
149.0972 C10H13O- 1 149.0972 0.08
151.0402 C8H7O3- 1 151.0401 0.88
165.0192 C8H5O4- 1 165.0193 -0.56
175.0764 C11H11O2- 1 175.0765 -0.53
177.0921 C11H13O2- 1 177.0921 -0.02
179.0348 C9H7O4- 1 179.035 -0.79
190.9986 C9H3O5- 1 190.9986 0.07
193.087 C11H13O3- 1 193.087 -0.14
221.082 C12H13O4- 1 221.0819 0.4
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
60.9931 378.4 2
69.0346 69049.7 428
71.0503 161076.3 999
73.066 497.1 3
77.0396 1408.6 8
93.0347 1335 8
99.045 1100.7 6
105.0344 581.7 3
107.0503 7412.4 45
108.989 405.3 2
121.0296 76656.8 475
134.0374 37925.5 235
135.0453 2020.5 12
147.0089 15450.3 95
147.0816 3438.3 21
149.0972 26291 163
151.0402 1196 7
165.0192 3963.2 24
175.0764 2928.1 18
177.0921 26419.6 163
179.0348 2203.1 13
190.9986 3811.4 23
193.087 2640.5 16
221.082 32184.7 199
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