ACCESSION: MSBNK-Eawag-EQ367307
RECORD_TITLE: Dimethyl-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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 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$SPLASH: splash10-002g-9100000000-c25dca7bd8a39ec5ab15
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.97
  51.023 C4H3+ 1 51.0229 1.05
  53.0386 C4H5+ 1 53.0386 0.82
  54.0464 C4H6+ 1 54.0464 0.53
  55.0179 C3H3O+ 1 55.0178 0.52
  62.015 C5H2+ 1 62.0151 -1.64
  63.0229 C5H3+ 1 63.0229 0.21
  64.0308 C5H4+ 1 64.0308 0.29
  65.0022 C4HO+ 1 65.0022 0.29
  65.0386 C5H5+ 1 65.0386 0.21
  66.0101 C4H2O+ 1 66.01 0.51
  66.0464 C5H6+ 1 66.0464 -0.63
  67.0542 C5H7+ 1 67.0542 -0.25
  77.0385 C6H5+ 1 77.0386 -0.47
  79.0542 C6H7+ 1 79.0542 -0.21
  80.0256 C5H4O+ 1 80.0257 -0.45
  81.0335 C5H5O+ 1 81.0335 0.23
  91.0543 C7H7+ 1 91.0542 0.92
  92.0257 C6H4O+ 1 92.0257 0.37
  94.0413 C6H6O+ 1 94.0413 0.25
  95.0492 C6H7O+ 1 95.0491 0.41
  98.0363 C5H6O2+ 1 98.0362 0.3
  105.0336 C7H5O+ 1 105.0335 0.66
  105.0448 C6H5N2+ 1 105.0447 0.62
  106.0417 C7H6O+ 1 106.0413 3.71
  107.0492 C7H7O+ 1 107.0491 0.36
  109.0648 C7H9O+ 1 109.0648 0.35
  119.0127 C7H3O2+ 1 119.0128 -0.13
  120.0207 C7H4O2+ 1 120.0206 0.58
  133.0284 C8H5O2+ 1 133.0284 0.18
  135.044 C8H7O2+ 1 135.0441 -0.04
  138.0312 C7H6O3+ 1 138.0311 0.76
  163.0391 C9H7O3+ 1 163.039 0.49
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  50.0151 7409067 87
  51.023 12195339 143
  53.0386 16915338 199
  54.0464 1352258.9 15
  55.0179 1044727.6 12
  62.015 457295 5
  63.0229 7745876 91
  64.0308 9616228 113
  65.0022 313414.5 3
  65.0386 830346.3 9
  66.0101 100210.7 1
  66.0464 94981.3 1
  67.0542 338802.8 3
  77.0385 57042392 673
  79.0542 3073242.5 36
  80.0256 255906.9 3
  81.0335 3009827.8 35
  91.0543 916123.7 10
  92.0257 84640120 999
  94.0413 1093939.8 12
  95.0492 54746536 646
  98.0363 138597.2 1
  105.0336 7104147.5 83
  105.0448 39387800 464
  106.0417 125548.5 1
  107.0492 155087.1 1
  109.0648 265102.3 3
  119.0127 104586.5 1
  120.0207 2156012.5 25
  133.0284 2473605.8 29
  135.044 2378761.8 28
  138.0312 807626.8 9
  163.0391 426780 5
//