ACCESSION: MSBNK-Eawag-EQ367406
RECORD_TITLE: Diphenyl-phthalate; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-0zi1-9400000000-5dd43692b54a6b100b2c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.37
51.023 C4H3+ 1 51.0229 0.66
53.0386 C4H5+ 1 53.0386 0.44
55.0179 C3H3O+ 1 55.0178 0.34
65.0022 C4HO+ 1 65.0022 -0.32
65.0386 C5H5+ 1 65.0386 -0.41
67.0542 C5H7+ 1 67.0542 0.35
68.9971 C3HO2+ 1 68.9971 -0.37
75.0228 C6H3+ 1 75.0229 -1.69
77.0385 C6H5+ 1 77.0386 -0.99
79.0541 C6H7+ 1 79.0542 -2.23
80.0255 C5H4O+ 1 80.0257 -1.45
81.0335 C5H5O+ 1 81.0335 -0.51
91.0542 C7H7+ 1 91.0542 -0.07
93.0698 C7H9+ 1 93.0699 -0.5
94.0413 C6H6O+ 1 94.0413 0.15
95.0491 C6H7O+ 1 95.0491 -0.22
105.0335 C7H5O+ 1 105.0335 0.08
105.0447 C6H5N2+ 1 105.0447 0.05
106.0417 C7H6O+ 1 106.0413 4.09
109.0648 C7H9O+ 1 109.0648 0.17
115.0542 C9H7+ 1 115.0542 -0.06
119.0127 C7H3O2+ 1 119.0128 -0.8
121.0285 C7H5O2+ 1 121.0284 0.45
121.0396 C6H5N2O+ 1 121.0396 -0.08
127.0542 C10H7+ 1 127.0542 -0.21
139.0539 C11H7+ 1 139.0542 -2.06
141.0698 C11H9+ 1 141.0699 -0.33
145.0648 C10H9O+ 1 145.0648 -0.22
149.0233 C8H5O3+ 1 149.0233 0.06
150.0461 C12H6+ 1 150.0464 -1.81
151.0542 C12H7+ 1 151.0542 -0.24
152.0621 C12H8+ 1 152.0621 0.12
153.0699 C12H9+ 1 153.0699 0.22
155.0494 C11H7O+ 1 155.0491 1.93
155.0603 C10H7N2+ 1 155.0604 -0.55
168.0569 C12H8O+ 1 168.057 -0.16
169.0648 C12H9O+ 1 169.0648 0.23
179.0602 C12H7N2+ 1 179.0604 -0.81
183.044 C12H7O2+ 1 183.0441 -0.47
197.0598 C13H9O2+ 1 197.0597 0.68
225.0543 C14H9O3+ 1 225.0546 -1.51
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
50.0151 2731530.5 154
51.023 6021965.5 341
53.0386 6409917 363
55.0179 410652.2 23
65.0022 163633.7 9
65.0386 78293.1 4
67.0542 73039.6 4
68.9971 29659.1 1
75.0228 41506.2 2
77.0385 14215240 806
79.0541 24089.6 1
80.0255 21690 1
81.0335 714125.1 40
91.0542 100010.7 5
93.0698 19413.6 1
94.0413 342849.4 19
95.0491 17615622 999
105.0335 817741 46
105.0447 12968540 735
106.0417 123034.4 6
109.0648 74567.9 4
115.0542 2675793.8 151
119.0127 36743 2
121.0285 213564 12
121.0396 25700.9 1
127.0542 138915.4 7
139.0539 27494.8 1
141.0698 2618450.2 148
145.0648 116393.7 6
149.0233 25501 1
150.0461 30941.8 1
151.0542 441989.2 25
152.0621 3543068.2 200
153.0699 447304.9 25
155.0494 43642.7 2
155.0603 298851.8 16
168.0569 155500.3 8
169.0648 512848.5 29
179.0602 222599.5 12
183.044 167269.2 9
197.0598 299016.3 16
225.0543 35331.9 2
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