ACCESSION: MSBNK-Eawag-EQ367304
RECORD_TITLE: Dimethyl-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 3673

CH$NAME: Dimethyl-phthalate
CH$NAME: Dimethyl phthalate
CH$NAME: Dimethyl benzene-1,2-dicarboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₀O₄
CH$EXACT_MASS: 194.05791
CH$SMILES: COC(=O)C1=CC=CC=C1C(=O)OC
CH$IUPAC: InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3
CH$LINK: CAS 131-11-3
CH$LINK: CHEBI 4609
CH$LINK: KEGG C11233
CH$LINK: PUBCHEM CID:8554
CH$LINK: INCHIKEY NIQCNGHVCWTJSM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13837329
CH$LINK: COMPTOX DTXSID3022455

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 6.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 163.0386
MS$FOCUSED_ION: PRECURSOR_M/Z 195.0652
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$SPLASH: splash10-03di-0900000000-7a5db9a65e7ae849df28
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0227 C4H3+ 1 51.0229 -3.66
  53.0386 C4H5+ 1 53.0386 0.44
  76.0306 C6H4+ 1 76.0308 -1.6
  77.0385 C6H5+ 1 77.0386 -1.12
  79.0542 C6H7+ 1 79.0542 -0.46
  81.0335 C5H5O+ 1 81.0335 -0.14
  91.0542 C7H7+ 1 91.0542 0.26
  92.0256 C6H4O+ 1 92.0257 -1.15
  95.0491 C6H7O+ 1 95.0491 0.09
  105.0335 C7H5O+ 1 105.0335 0.18
  105.0447 C6H5N2+ 1 105.0447 0.05
  107.0491 C7H7O+ 1 107.0491 -0.11
  120.0205 C7H4O2+ 1 120.0206 -0.42
  133.0284 C8H5O2+ 1 133.0284 0.18
  135.044 C8H7O2+ 1 135.0441 -0.19
  138.0313 C7H6O3+ 1 138.0311 1.34
  163.0389 C9H7O3+ 1 163.039 -0.19
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  51.0227 564665.8 2
  53.0386 4529307.5 16
  76.0306 298667.9 1
  77.0385 11701955 43
  79.0542 12257356 45
  81.0335 353941.9 1
  91.0542 479691.7 1
  92.0256 3134853 11
  95.0491 12772630 47
  105.0335 6133062 22
  105.0447 9339421 34
  107.0491 2239500.5 8
  120.0205 1907253 7
  133.0284 68415560 252
  135.044 73448584 270
  138.0313 703599.9 2
  163.0389 271177888 999
//