ACCESSION: MSBNK-Eawag-EQ367408
RECORD_TITLE: Diphenyl-phthalate; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-0udi-9100000000-ba29702bc6400a439dd0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.97
51.023 C4H3+ 1 51.0229 0.46
52.0182 C3H2N+ 1 52.0182 1.24
52.0307 C4H4+ 1 52.0308 -0.22
53.0022 C3HO+ 1 53.0022 -0.21
53.0386 C4H5+ 1 53.0386 0.25
55.0178 C3H3O+ 1 55.0178 -0.02
62.0151 C5H2+ 1 62.0151 -0.83
63.0229 C5H3+ 1 63.0229 -0.42
65.0022 C4HO+ 1 65.0022 0.14
65.0386 C5H5+ 1 65.0386 -0.1
66.01 C4H2O+ 1 66.01 0.06
66.0463 C5H6+ 1 66.0464 -1.08
74.0151 C6H2+ 1 74.0151 -0.56
75.0229 C6H3+ 1 75.0229 -0.35
76.0307 C6H4+ 1 76.0308 -0.02
77.0385 C6H5+ 1 77.0386 -0.73
78.0463 C6H6+ 1 78.0464 -0.79
81.0334 C5H5O+ 1 81.0335 -1
89.0386 C7H5+ 1 89.0386 -0.19
91.0542 C7H7+ 1 91.0542 -0.07
94.0412 C6H6O+ 1 94.0413 -0.92
95.0491 C6H7O+ 1 95.0491 -0.01
99.0227 C8H3+ 1 99.0229 -2.59
102.0463 C8H6+ 1 102.0464 -0.8
105.0447 C6H5N2+ 1 105.0447 0.15
115.0542 C9H7+ 1 115.0542 0.03
125.0384 C10H5+ 1 125.0386 -1.41
126.0464 C10H6+ 1 126.0464 0.23
127.0542 C10H7+ 1 127.0542 -0.6
139.0542 C11H7+ 1 139.0542 -0.19
141.0698 C11H9+ 1 141.0699 -0.33
145.0643 C10H9O+ 1 145.0648 -3.18
150.0464 C12H6+ 1 150.0464 0.32
151.054 C12H7+ 1 151.0542 -1.24
152.0621 C12H8+ 1 152.0621 0.32
155.0602 C10H7N2+ 1 155.0604 -1.06
169.0648 C12H9O+ 1 169.0648 0.23
179.0603 C12H7N2+ 1 179.0604 -0.42
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
50.0151 8127539.5 422
51.023 19211008 999
52.0182 30659.7 1
52.0307 75865.6 3
53.0022 181600.9 9
53.0386 1076026.9 55
55.0178 37202.7 1
62.0151 32812.9 1
63.0229 214401.6 11
65.0022 654841.6 34
65.0386 494684.6 25
66.01 131744.3 6
66.0463 95323.7 4
74.0151 156495.5 8
75.0229 295121.2 15
76.0307 125283.6 6
77.0385 4124917.8 214
78.0463 67593.3 3
81.0334 145337.3 7
89.0386 575985.2 29
91.0542 195576.7 10
94.0412 76048.6 3
95.0491 2934624.5 152
99.0227 41968 2
102.0463 119518.7 6
105.0447 2425364.8 126
115.0542 2534154.2 131
125.0384 41041.5 2
126.0464 293399.4 15
127.0542 74775.8 3
139.0542 388913.1 20
141.0698 20697.8 1
145.0643 20768.4 1
150.0464 505463.3 26
151.054 131568.2 6
152.0621 822709.9 42
155.0602 41084.9 2
169.0648 379979.1 19
179.0603 116321.2 6
//
