MassBank Record: LU093451

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(4-Methylphenoxy) acetic acid ethyl ester; LC-ESI-QFT; MS2; CE: 15; R=17500; [M-H]-

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

ACCESSION: LU093451
RECORD_TITLE: (4-Methylphenoxy) acetic acid ethyl ester; LC-ESI-QFT; MS2; CE: 15; 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 934
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4768
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4767

CH$NAME: (4-Methylphenoxy) acetic acid ethyl ester
CH$NAME: Ethyl (4-methylphenoxy)acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H14O3
CH$EXACT_MASS: 194.0943
CH$SMILES: CCOC(=O)COC1=CC=C(C)C=C1
CH$IUPAC: InChI=1S/C11H14O3/c1-3-13-11(12)8-14-10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3
CH$LINK: CAS 67028-40-4
CH$LINK: PUBCHEM CID:4047281
CH$LINK: INCHIKEY UMNOIMVMNARUSB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3263307

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 17.576 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 193.0869
MS$FOCUSED_ION: PRECURSOR_M/Z 193.087
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 56755115.04102
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$SPLASH: splash10-0006-0900000000-b54e261cd8646b41d1f0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  82.0061 C4H2O2- 1 82.006 0.75
  92.0265 C6H4O- 1 92.0268 -3.36
  93.0346 C6H5O- 1 93.0346 0.04
  95.0139 C5H3O2- 1 95.0139 0.41
  108.0217 C6H4O2- 1 108.0217 0.17
  119.0138 C7H3O2- 1 119.0139 -0.07
  123.0088 C6H3O3- 1 123.0088 0.17
  136.0166 C7H4O3- 1 136.0166 -0.05
  137.0244 C7H5O3- 1 137.0244 -0.25
  149.0971 C10H13O- 1 149.0972 -0.63
  193.0869 C11H13O3- 1 193.087 -0.4
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  82.0061 24213.4 1
  92.0265 379620.5 16
  93.0346 1220322.8 54
  95.0139 194439.9 8
  108.0217 162687.9 7
  119.0138 43820.6 1
  123.0088 28099.3 1
  136.0166 3665433.2 162
  137.0244 4152195.8 184
  149.0971 28073.8 1
  193.0869 22499800 999
//