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MassBank Record: MSBNK-Eawag-EQ367407

Diphenyl-phthalate; LC-ESI-QFT; MS2; CE: 120; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EQ367407
RECORD_TITLE: Diphenyl-phthalate; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-0udi-9300000000-a8b259af67bbaed42578
PK$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
  52.0307 C4H4+ 1 52.0308 -0.41
  53.0386 C4H5+ 1 53.0386 0.25
  55.0178 C3H3O+ 1 55.0178 -0.2
  63.0229 C5H3+ 1 63.0229 -0.74
  65.0022 C4HO+ 1 65.0022 -0.17
  65.0386 C5H5+ 1 65.0386 -0.1
  66.01 C4H2O+ 1 66.01 -1
  66.0463 C5H6+ 1 66.0464 -0.93
  67.0542 C5H7+ 1 67.0542 -0.25
  68.997 C3HO2+ 1 68.9971 -1.68
  74.015 C6H2+ 1 74.0151 -1.91
  75.0229 C6H3+ 1 75.0229 -0.75
  76.0307 C6H4+ 1 76.0308 -1.2
  77.0385 C6H5+ 1 77.0386 -0.86
  78.0464 C6H6+ 1 78.0464 0.62
  81.0335 C5H5O+ 1 81.0335 -0.39
  81.0699 C6H9+ 1 81.0699 -0.08
  89.0386 C7H5+ 1 89.0386 0.38
  91.0543 C7H7+ 1 91.0542 0.48
  94.0413 C6H6O+ 1 94.0413 0.04
  95.0491 C6H7O+ 1 95.0491 -0.01
  102.0465 C8H6+ 1 102.0464 0.96
  104.0256 C7H4O+ 1 104.0257 -0.64
  105.0447 C6H5N2+ 1 105.0447 0.05
  106.0418 C7H6O+ 1 106.0413 4.94
  109.0647 C7H9O+ 1 109.0648 -0.65
  115.0542 C9H7+ 1 115.0542 -0.06
  121.0284 C7H5O2+ 1 121.0284 0.12
  121.0396 C6H5N2O+ 1 121.0396 -0.65
  125.0385 C10H5+ 1 125.0386 -0.85
  126.0464 C10H6+ 1 126.0464 -0.17
  127.0542 C10H7+ 1 127.0542 -0.05
  139.0542 C11H7+ 1 139.0542 -0.05
  141.0699 C11H9+ 1 141.0699 -0.19
  145.065 C10H9O+ 1 145.0648 1.71
  150.0464 C12H6+ 1 150.0464 -0.21
  151.0543 C12H7+ 1 151.0542 0.49
  152.0621 C12H8+ 1 152.0621 0.12
  155.0603 C10H7N2+ 1 155.0604 -0.74
  168.0568 C12H8O+ 1 168.057 -0.75
  169.0648 C12H9O+ 1 169.0648 0.29
  179.0602 C12H7N2+ 1 179.0604 -0.81
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  50.0151 5690795.5 376
  51.023 15102517 999
  52.0307 26131.7 1
  53.0386 3496684.8 231
  55.0178 189817.8 12
  63.0229 96881.3 6
  65.0022 398832.8 26
  65.0386 312849.5 20
  66.01 85315.5 5
  66.0463 80418.3 5
  67.0542 88648.4 5
  68.997 24612.7 1
  74.015 45060.3 2
  75.0229 141679.5 9
  76.0307 93531.7 6
  77.0385 10752047 711
  78.0464 21023.1 1
  81.0335 301074 19
  81.0699 19586.3 1
  89.0386 175481.9 11
  91.0543 244005.2 16
  94.0413 226079.5 14
  95.0491 9804847 648
  102.0465 36714.1 2
  104.0256 20176.3 1
  105.0447 7079172.5 468
  106.0418 72484.8 4
  109.0647 40380.6 2
  115.0542 4157054.5 274
  121.0284 91042.2 6
  121.0396 36387.7 2
  125.0385 30968.3 2
  126.0464 90468.1 5
  127.0542 179184.2 11
  139.0542 269745.9 17
  141.0699 399687.1 26
  145.065 29744.5 1
  150.0464 424661.7 28
  151.0543 269104 17
  152.0621 2733485 180
  155.0603 164639.8 10
  168.0568 43157.4 2
  169.0648 476791.4 31
  179.0602 183895.3 12
//

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