MassBank Record: LU093452

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(4-Methylphenoxy) acetic acid ethyl ester; LC-ESI-QFT; MS2; CE: 30; R=17500; [M-H]-

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

ACCESSION: LU093452
RECORD_TITLE: (4-Methylphenoxy) acetic acid ethyl ester; LC-ESI-QFT; MS2; CE: 30; 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 4776
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4775

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 58959442.39258
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$SPLASH: splash10-000f-0900000000-4aa7281cf950b7696f41
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0502 C4H7O- 1 71.0502 -0.75
  82.0059 C4H2O2- 1 82.006 -1.11
  91.0189 C6H3O- 1 91.0189 -0.29
  92.0266 C6H4O- 1 92.0268 -1.7
  93.0346 C6H5O- 1 93.0346 0.04
  95.0139 C5H3O2- 1 95.0139 0.01
  108.0217 C6H4O2- 1 108.0217 0.24
  119.0138 C7H3O2- 1 119.0139 -0.77
  120.0217 C7H4O2- 1 120.0217 0.28
  121.0294 C7H5O2- 1 121.0295 -0.77
  123.0088 C6H3O3- 1 123.0088 0.42
  136.0166 C7H4O3- 1 136.0166 -0.05
  137.0244 C7H5O3- 1 137.0244 -0.25
  149.097 C10H13O- 1 149.0972 -1.15
  193.087 C11H13O3- 1 193.087 -0.32
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  71.0502 23387.6 1
  82.0059 19723.1 1
  91.0189 27972.7 1
  92.0266 629087.9 35
  93.0346 1959903.8 110
  95.0139 366813.9 20
  108.0217 292091.6 16
  119.0138 65084.7 3
  120.0217 23618.5 1
  121.0294 46125.3 2
  123.0088 43679.5 2
  136.0166 5041227 285
  137.0244 4884315 276
  149.097 45713.1 2
  193.087 17646928 999
//