ACCESSION: MSBNK-Eawag-EQ367405
RECORD_TITLE: Diphenyl-phthalate; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-0kbb-9500000000-ab4df43bc717c07a006f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.37
51.0229 C4H3+ 1 51.0229 0.26
53.0386 C4H5+ 1 53.0386 0.25
55.0178 C3H3O+ 1 55.0178 -0.38
63.0227 C5H3+ 1 63.0229 -3.91
65.0022 C4HO+ 1 65.0022 -0.63
67.0542 C5H7+ 1 67.0542 -0.25
68.9971 C3HO2+ 1 68.9971 -0.52
75.0228 C6H3+ 1 75.0229 -1.42
77.0385 C6H5+ 1 77.0386 -1.12
79.0541 C6H7+ 1 79.0542 -1.48
80.0257 C5H4O+ 1 80.0257 0.17
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 -0.11
105.0447 C6H5N2+ 1 105.0447 -0.14
106.0417 C7H6O+ 1 106.0413 3.15
109.0648 C7H9O+ 1 109.0648 -0.38
115.0542 C9H7+ 1 115.0542 -0.32
119.0129 C7H3O2+ 1 119.0128 0.96
121.0283 C7H5O2+ 1 121.0284 -0.96
127.0539 C10H7+ 1 127.0542 -2.33
141.0698 C11H9+ 1 141.0699 -0.33
145.0648 C10H9O+ 1 145.0648 0.13
149.0234 C8H5O3+ 1 149.0233 0.4
151.0541 C12H7+ 1 151.0542 -0.57
152.062 C12H8+ 1 152.0621 -0.08
153.0699 C12H9+ 1 153.0699 -0.04
155.0491 C11H7O+ 1 155.0491 -0.01
155.0605 C10H7N2+ 1 155.0604 0.74
168.057 C12H8O+ 1 168.057 0.26
169.0648 C12H9O+ 1 169.0648 -0.13
179.049 C13H7O+ 1 179.0491 -0.62
179.0603 C12H7N2+ 1 179.0604 -0.25
181.0648 C13H9O+ 1 181.0648 -0.01
183.0441 C12H7O2+ 1 183.0441 0.02
197.0596 C13H9O2+ 1 197.0597 -0.33
207.0437 C14H7O2+ 1 207.0441 -1.86
225.0545 C14H9O3+ 1 225.0546 -0.4
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
50.0151 1740136.6 74
51.0229 3310969.5 141
53.0386 7874368.5 335
55.0178 540012.1 23
63.0227 25060.6 1
65.0022 43927.4 1
67.0542 84748.9 3
68.9971 88985 3
75.0228 23706 1
77.0385 16855242 719
79.0541 38917.9 1
80.0257 23904.8 1
81.0335 912548.6 38
94.0413 499654.3 21
95.0491 23417220 999
105.0335 2089892 89
105.0447 17260384 736
106.0417 111366.2 4
109.0648 97211.9 4
115.0542 1220203.5 52
119.0129 91309.2 3
121.0283 195663 8
127.0539 143207 6
141.0698 4383036.5 186
145.0648 84608.4 3
149.0234 36571.4 1
151.0541 606017.5 25
152.062 4330824.5 184
153.0699 2000056.5 85
155.0491 110923.6 4
155.0605 247229.3 10
168.057 146319.9 6
169.0648 1239179.9 52
179.049 142650.9 6
179.0603 253214.9 10
181.0648 83389.7 3
183.0441 509356.6 21
197.0596 1453192 61
207.0437 26258.2 1
225.0545 699859.3 29
//
