MassBank Record: LU043704

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Monomethyl phthalate; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+

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

ACCESSION: LU043704
RECORD_TITLE: Monomethyl phthalate; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 437
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 10036
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10033

CH$NAME: Monomethyl phthalate
CH$NAME: 2-(Methoxycarbonyl)benzoic acid
CH$NAME: 2-methoxycarbonylbenzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H8O4
CH$EXACT_MASS: 180.0423
CH$SMILES: COC(=O)C1=C(C=CC=C1)C(O)=O
CH$IUPAC: InChI=1S/C9H8O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5H,1H3,(H,10,11)
CH$LINK: CAS 4376-18-5
CH$LINK: CHEBI 89749
CH$LINK: PUBCHEM CID:20392
CH$LINK: INCHIKEY FNJSWIPFHMKRAT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 19207

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 19.153 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 181.0495
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10248032.875
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 2.99.2

PK$SPLASH: splash10-0002-1900000000-00cf09af874d8e7859eb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0021 C3HO+ 1 53.0022 -1.18
  53.0386 C4H5+ 1 53.0386 0.25
  55.0178 C3H3O+ 1 55.0178 -0.29
  65.0385 C5H5+ 1 65.0386 -0.65
  77.0384 C6H5+ 1 77.0386 -2.37
  79.0542 C6H7+ 1 79.0542 -0.47
  81.0334 C5H5O+ 1 81.0335 -1.37
  91.0543 C7H7+ 1 91.0542 1.09
  92.0256 C6H4O+ 1 92.0257 -0.72
  93.0335 C6H5O+ 1 93.0335 0.05
  94.0412 C6H6O+ 1 94.0413 -1.15
  95.0491 C6H7O+ 1 95.0491 0.02
  98.0362 C5H6O2+ 1 98.0362 -0.11
  105.0335 C7H5O+ 1 105.0335 0.48
  107.0491 C7H7O+ 1 107.0491 -0.52
  109.0649 C7H9O+ 1 109.0648 0.62
  110.0363 C6H6O2+ 1 110.0362 0.24
  111.044 C6H7O2+ 1 111.0441 -0.21
  120.0205 C7H4O2+ 1 120.0206 -0.73
  121.0284 C7H5O2+ 1 121.0284 0.26
  133.0284 C8H5O2+ 1 133.0284 -0.05
  135.044 C8H7O2+ 1 135.0441 -0.34
  138.0313 C7H6O3+ 1 138.0311 0.79
  149.0233 C8H5O3+ 1 149.0233 -0.11
  163.0389 C9H7O3+ 1 163.039 -0.33
  165.0546 C9H9O3+ 1 165.0546 -0.11
  167.034 C8H7O4+ 1 167.0339 0.62
  181.0494 C9H9O4+ 1 181.0495 -0.8
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  53.0021 4608 1
  53.0386 74849.5 24
  55.0178 11019.8 3
  65.0385 370980.6 123
  77.0384 29886.1 9
  79.0542 113757.4 37
  81.0334 8607.7 2
  91.0543 5489.3 1
  92.0256 45486.2 15
  93.0335 156424.8 51
  94.0412 9228.1 3
  95.0491 248535 82
  98.0362 22734.5 7
  105.0335 72617 24
  107.0491 22470.8 7
  109.0649 4531.2 1
  110.0363 4560.5 1
  111.044 108231.9 35
  120.0205 3520.2 1
  121.0284 1051359.6 348
  133.0284 495548.2 164
  135.044 545848.4 181
  138.0313 19725.9 6
  149.0233 3011950 999
  163.0389 1431318.5 474
  165.0546 14397.6 4
  167.034 17395 5
  181.0494 83444.7 27
//