MassBank Record: LU093456

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(4-Methylphenoxy) acetic acid ethyl ester; LC-ESI-QFT; MS2; CE: 90; R=17500; [M-H]-

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

ACCESSION: LU093456
RECORD_TITLE: (4-Methylphenoxy) acetic acid ethyl ester; LC-ESI-QFT; MS2; CE: 90; 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 4733
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4731

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 57046391.67676
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$SPLASH: splash10-0006-9200000000-0f0db0ca452fb800803e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0032 C3HO- 1 53.0033 -1.17
  55.019 C3H3O- 1 55.0189 1.12
  65.0033 C4HO- 1 65.0033 0.67
  65.0397 C5H5- 1 65.0397 0.42
  66.0112 C4H2O- 1 66.0111 1.34
  67.019 C4H3O- 1 67.0189 0.28
  68.9983 C3HO2- 1 68.9982 1.33
  69.0346 C4H5O- 1 69.0346 0.53
  70.0061 C3H2O2- 1 70.006 0.51
  71.0503 C4H7O- 1 71.0502 0.54
  72.9931 C2HO3- 1 72.9931 0.04
  73.0659 C4H9O- 1 73.0659 0
  78.0113 C5H2O- 1 78.0111 1.98
  79.019 C5H3O- 1 79.0189 0.48
  79.9904 C4O2- 1 79.9904 0.39
  80.9982 C4HO2- 1 80.9982 0.21
  82.0061 C4H2O2- 1 82.006 0.56
  83.0141 C4H3O2- 1 83.0139 3.38
  86.0009 C3H2O3- 1 86.0009 -0.49
  91.019 C6H3O- 1 91.0189 0.72
  92.0268 C6H4O- 1 92.0268 0.7
  93.0346 C6H5O- 1 93.0346 0.28
  95.0139 C5H3O2- 1 95.0139 0.17
  97.0295 C5H5O2- 1 97.0295 0.32
  98.0012 C4H2O3- 1 98.0009 2.19
  106.0061 C6H2O2- 1 106.006 0.63
  107.014 C6H3O2- 1 107.0139 0.92
  108.0217 C6H4O2- 1 108.0217 0.31
  109.0294 C6H5O2- 1 109.0295 -1.13
  119.014 C7H3O2- 1 119.0139 1.15
  121.0295 C7H5O2- 1 121.0295 0.3
  123.0088 C6H3O3- 1 123.0088 0.29
  125.0244 C6H5O3- 1 125.0244 -0.33
  136.0165 C7H4O3- 1 136.0166 -0.39
  137.0245 C7H5O3- 1 137.0244 0.86
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  53.0032 6912.1 1
  55.019 12119.1 2
  65.0033 18406.2 3
  65.0397 137468.1 24
  66.0112 6787.7 1
  67.019 23135.9 4
  68.9983 66103.9 11
  69.0346 82872.3 14
  70.0061 56199.2 10
  71.0503 753955.6 136
  72.9931 17040.9 3
  73.0659 12991.3 2
  78.0113 16047.9 2
  79.019 32165.8 5
  79.9904 24471.9 4
  80.9982 18864.7 3
  82.0061 251344.7 45
  83.0141 6358.2 1
  86.0009 17208.7 3
  91.019 492208.2 88
  92.0268 1844444.8 332
  93.0346 5537065.5 999
  95.0139 2479975.8 447
  97.0295 34342 6
  98.0012 16763 3
  106.0061 135409.1 24
  107.014 14374 2
  108.0217 2329060.5 420
  109.0294 8788.9 1
  119.014 10665.5 1
  121.0295 159760.1 28
  123.0088 298392.5 53
  125.0244 10247.6 1
  136.0165 86227.3 15
  137.0245 49125.9 8
//