ACCESSION: MSBNK-Eawag-EQ367251
RECORD_TITLE: Diethyl-phthalate; LC-ESI-QFT; MS2; CE: 15; 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 15 (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-7950000000-17006e6795e6cbb4bcf7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
60.9931 CHO3- 1 60.9931 -0.45
69.0347 C4H5O- 1 69.0346 1.18
71.0503 C4H7O- 1 71.0502 1.43
73.0661 C4H9O- 1 73.0659 3.31
77.0395 C6H5- 1 77.0397 -2.39
93.0346 C6H5O- 1 93.0346 -0.3
99.0452 C5H7O2- 1 99.0452 0.58
105.0345 C7H5O- 1 105.0346 -0.37
107.0502 C7H7O- 1 107.0502 -0.17
121.0296 C7H5O2- 1 121.0295 0.64
134.0374 C8H6O2- 1 134.0373 0.61
135.0452 C8H7O2- 1 135.0452 0.42
147.0089 C8H3O3- 1 147.0088 0.7
147.0815 C10H11O- 1 147.0815 0.08
149.0972 C10H13O- 1 149.0972 0.28
151.0402 C8H7O3- 1 151.0401 0.68
165.0194 C8H5O4- 1 165.0193 0.29
175.0762 C11H11O2- 1 175.0765 -1.16
177.0922 C11H13O2- 1 177.0921 0.49
179.0349 C9H7O4- 1 179.035 -0.29
190.999 C9H3O5- 1 190.9986 2.16
193.087 C11H13O3- 1 193.087 -0.35
221.0821 C12H13O4- 1 221.0819 0.76
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
60.9931 503.8 2
69.0347 80618.9 475
71.0503 127439.9 751
73.0661 645.6 3
77.0395 745.6 4
93.0346 1262.3 7
99.0452 594.1 3
105.0345 520.4 3
107.0502 5481.8 32
121.0296 74913.8 441
134.0374 28550.6 168
135.0452 1895.3 11
147.0089 12759.6 75
147.0815 2151.1 12
149.0972 49241.6 290
151.0402 397.7 2
165.0194 4094.2 24
175.0762 3372.5 19
177.0922 75014.3 442
179.0349 1659.9 9
190.999 3636.6 21
193.087 4899.7 28
221.0821 169331.5 999
//
