ACCESSION: MSBNK-Eawag-EQ367404
RECORD_TITLE: Diphenyl-phthalate; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-0kbb-9710000000-269db9e528f9d57b3fae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.03
51.0229 C4H3+ 1 51.0229 0.07
53.0386 C4H5+ 1 53.0386 0.25
55.0178 C3H3O+ 1 55.0178 -0.2
65.0022 C4HO+ 1 65.0022 -0.17
67.0542 C5H7+ 1 67.0542 -0.4
68.9971 C3HO2+ 1 68.9971 -0.66
77.0385 C6H5+ 1 77.0386 -1.12
81.0335 C5H5O+ 1 81.0335 -0.26
81.0699 C6H9+ 1 81.0699 -0.33
93.0699 C7H9+ 1 93.0699 0.04
94.0413 C6H6O+ 1 94.0413 0.15
95.0491 C6H7O+ 1 95.0491 -0.22
105.0335 C7H5O+ 1 105.0335 -0.01
105.0447 C6H5N2+ 1 105.0447 -0.14
106.0418 C7H6O+ 1 106.0413 4.37
109.0648 C7H9O+ 1 109.0648 -0.2
115.0542 C9H7+ 1 115.0542 0.03
119.0129 C7H3O2+ 1 119.0128 0.79
121.0285 C7H5O2+ 1 121.0284 0.37
127.0543 C10H7+ 1 127.0542 0.26
141.0698 C11H9+ 1 141.0699 -0.33
145.0645 C10H9O+ 1 145.0648 -1.8
151.0542 C12H7+ 1 151.0542 -0.11
152.062 C12H8+ 1 152.0621 -0.08
153.0699 C12H9+ 1 153.0699 -0.04
155.0493 C11H7O+ 1 155.0491 1.15
155.0604 C10H7N2+ 1 155.0604 0.42
168.0569 C12H8O+ 1 168.057 -0.63
169.0647 C12H9O+ 1 169.0648 -0.3
179.0494 C13H7O+ 1 179.0491 1.56
179.0606 C12H7N2+ 1 179.0604 1.04
181.0648 C13H9O+ 1 181.0648 -0.01
183.044 C12H7O2+ 1 183.0441 -0.14
197.0597 C13H9O2+ 1 197.0597 0.07
207.0441 C14H7O2+ 1 207.0441 0.02
225.0546 C14H9O3+ 1 225.0546 0.09
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
50.0151 626542.7 29
51.0229 1524060.1 72
53.0386 7098839.5 335
55.0178 491233.3 23
65.0022 24800.3 1
67.0542 32771.2 1
68.9971 42037.3 1
77.0385 13454234 635
81.0335 833942.5 39
81.0699 80183.2 3
93.0699 23608.3 1
94.0413 442035.8 20
95.0491 21141258 999
105.0335 2377053.2 112
105.0447 15707092 742
106.0418 164134.8 7
109.0648 78187.2 3
115.0542 225881.4 10
119.0129 85473.1 4
121.0285 79737.8 3
127.0543 92035.9 4
141.0698 2680404.8 126
145.0645 39014.6 1
151.0542 345761.1 16
152.062 2560540.8 120
153.0699 5534090 261
155.0493 44208 2
155.0604 82723.2 3
168.0569 43266.6 2
169.0647 1860981.5 87
179.0494 191613.4 9
179.0606 154340.4 7
181.0648 424092.1 20
183.044 782994 36
197.0597 3464783.2 163
207.0441 239867.8 11
225.0546 9340178 441
//
