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MassBank Record: MSBNK-Eawag-EQ367305

Dimethyl-phthalate; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+

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

ACCESSION: MSBNK-Eawag-EQ367305
RECORD_TITLE: Dimethyl-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 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$SPLASH: splash10-08j0-4900000000-a2f666b3eb48d44433f2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.23
  51.0229 C4H3+ 1 51.0229 -0.91
  53.0386 C4H5+ 1 53.0386 0.82
  55.0179 C3H3O+ 1 55.0178 0.34
  63.0229 C5H3+ 1 63.0229 -0.74
  64.0307 C5H4+ 1 64.0308 -0.65
  65.0386 C5H5+ 1 65.0386 -0.41
  77.0385 C6H5+ 1 77.0386 -0.6
  79.0542 C6H7+ 1 79.0542 -0.08
  81.0335 C5H5O+ 1 81.0335 0.23
  91.0542 C7H7+ 1 91.0542 0.26
  92.0257 C6H4O+ 1 92.0257 0.26
  94.0414 C6H6O+ 1 94.0413 0.78
  95.0492 C6H7O+ 1 95.0491 0.41
  105.0336 C7H5O+ 1 105.0335 0.66
  105.0448 C6H5N2+ 1 105.0447 0.53
  106.0418 C7H6O+ 1 106.0413 4.84
  107.0492 C7H7O+ 1 107.0491 0.18
  109.0649 C7H9O+ 1 109.0648 1.18
  120.0206 C7H4O2+ 1 120.0206 0.49
  133.0285 C8H5O2+ 1 133.0284 0.56
  135.0441 C8H7O2+ 1 135.0441 0.03
  138.0312 C7H6O3+ 1 138.0311 0.11
  163.039 C9H7O3+ 1 163.039 0.3
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  50.0151 814606.8 8
  51.0229 1163035.6 12
  53.0386 13038029 141
  55.0179 981579.4 10
  63.0229 124438.4 1
  64.0307 110179.2 1
  65.0386 105946.7 1
  77.0385 34919824 378
  79.0542 21049836 228
  81.0335 1399861.1 15
  91.0542 1040927.9 11
  92.0257 14557955 157
  94.0414 762863.4 8
  95.0492 41754992 452
  105.0336 17247496 187
  105.0448 28976812 314
  106.0418 155535 1
  107.0492 3380566 36
  109.0649 284803.1 3
  120.0206 5722474 62
  133.0285 64041408 694
  135.0441 75479968 818
  138.0312 1836612.4 19
  163.039 92134296 999
//

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