ACCESSION: MSBNK-Eawag-EQ367403
RECORD_TITLE: Diphenyl-phthalate; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
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 3674
CH$NAME: Diphenyl-phthalate
CH$NAME: Diphenyl phthalate
CH$NAME: Diphenyl benzene-1,2-dicarboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H14O4
CH$EXACT_MASS: 318.08921
CH$SMILES: C1=CC=C(C=C1)OC(=O)C2=CC=CC=C2C(=O)OC3=CC=CC=C3
CH$IUPAC: InChI=1S/C20H14O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h1-14H
CH$LINK: CAS
443-85-6
CH$LINK: CHEBI
60819
CH$LINK: PUBCHEM
CID:6778
CH$LINK: INCHIKEY
DWNAQMUDCDVSLT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
6520
CH$LINK: COMPTOX
DTXSID3021778
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 POSITIVE
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 12.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 225.054
MS$FOCUSED_ION: PRECURSOR_M/Z 319.0965
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$SPLASH: splash10-004i-4490000000-69c6f4d4a91165079ba3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -1.23
51.0229 C4H3+ 1 51.0229 -0.32
53.0386 C4H5+ 1 53.0386 0.06
55.0178 C3H3O+ 1 55.0178 -0.2
77.0385 C6H5+ 1 77.0386 -1.51
81.0335 C5H5O+ 1 81.0335 -0.51
94.0413 C6H6O+ 1 94.0413 -0.17
95.0491 C6H7O+ 1 95.0491 -0.33
105.0335 C7H5O+ 1 105.0335 -0.2
105.0447 C6H5N2+ 1 105.0447 -0.23
106.0417 C7H6O+ 1 106.0413 3.24
141.0698 C11H9+ 1 141.0699 -0.76
152.062 C12H8+ 1 152.0621 -0.54
153.0699 C12H9+ 1 153.0699 -0.17
169.0647 C12H9O+ 1 169.0648 -0.48
179.0488 C13H7O+ 1 179.0491 -1.91
181.0647 C13H9O+ 1 181.0648 -0.56
183.0441 C12H7O2+ 1 183.0441 0.02
197.0597 C13H9O2+ 1 197.0597 -0.23
207.0439 C14H7O2+ 1 207.0441 -0.61
225.0546 C14H9O3+ 1 225.0546 -0.31
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
50.015 161203.6 2
51.0229 647184.4 11
53.0386 4553365.5 83
55.0178 309466.5 5
77.0385 9177007 168
81.0335 502291.3 9
94.0413 315440.3 5
95.0491 13430963 246
105.0335 1169846.6 21
105.0447 9676188 177
106.0417 78252.5 1
141.0698 538522.9 9
152.062 601702.9 11
153.0699 7521740 137
169.0647 1130103.8 20
179.0488 81381.3 1
181.0647 1138314.2 20
183.0441 1084637.1 19
197.0597 4010705.8 73
207.0439 165289.8 3
225.0546 54510332 999
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