ACCESSION: MSBNK-Eawag-EQ367409
RECORD_TITLE: Diphenyl-phthalate; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-0udi-9000000000-78c62e098e1f319f0613
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.77
51.023 C4H3+ 1 51.0229 0.46
52.0182 C3H2N+ 1 52.0182 0.86
52.0308 C4H4+ 1 52.0308 0.16
53.0022 C3HO+ 1 53.0022 0.17
53.0386 C4H5+ 1 53.0386 0.25
62.0151 C5H2+ 1 62.0151 -0.67
63.0229 C5H3+ 1 63.0229 0.06
65.0022 C4HO+ 1 65.0022 -0.48
65.0386 C5H5+ 1 65.0386 -0.41
66.01 C4H2O+ 1 66.01 -0.24
66.0463 C5H6+ 1 66.0464 -1.54
74.015 C6H2+ 1 74.0151 -0.83
75.0229 C6H3+ 1 75.0229 -0.62
76.0307 C6H4+ 1 76.0308 -0.94
77.0385 C6H5+ 1 77.0386 -0.99
78.0463 C6H6+ 1 78.0464 -1.3
81.0335 C5H5O+ 1 81.0335 0.23
89.0385 C7H5+ 1 89.0386 -0.41
91.054 C7H7+ 1 91.0542 -2.05
95.0491 C6H7O+ 1 95.0491 -0.22
99.0226 C8H3+ 1 99.0229 -3.4
102.0464 C8H6+ 1 102.0464 -0.02
105.0447 C6H5N2+ 1 105.0447 -0.23
115.0542 C9H7+ 1 115.0542 0.2
126.0465 C10H6+ 1 126.0464 0.54
139.0542 C11H7+ 1 139.0542 -0.41
150.0464 C12H6+ 1 150.0464 -0.21
152.0622 C12H8+ 1 152.0621 0.71
169.0646 C12H9O+ 1 169.0648 -1.31
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
50.0151 11783856 568
51.023 20712958 999
52.0182 30217.5 1
52.0308 109815.7 5
53.0022 299363.6 14
53.0386 437449.3 21
62.0151 141820.6 6
63.0229 528873.9 25
65.0022 1096989.8 52
65.0386 576239.8 27
66.01 210823.8 10
66.0463 31029 1
74.015 443478.3 21
75.0229 386876.9 18
76.0307 204645.4 9
77.0385 1353628.1 65
78.0463 39759.9 1
81.0335 23753.9 1
89.0385 776356.1 37
91.054 95250.9 4
95.0491 940073.6 45
99.0226 81234.3 3
102.0464 126474.5 6
105.0447 674151.7 32
115.0542 743419.1 35
126.0465 308522.5 14
139.0542 272305 13
150.0464 335151.1 16
152.0622 183405 8
169.0646 164555.5 7
//
