MassBank Record: LU093454

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(4-Methylphenoxy) acetic acid ethyl ester; 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: LU093454
RECORD_TITLE: (4-Methylphenoxy) acetic acid ethyl ester; 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 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 4709
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4706

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 54892463.59473
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$SPLASH: splash10-0006-9400000000-b6faa526b8f78b2616a8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0033 C4HO- 1 65.0033 -0.15
  65.0397 C5H5- 1 65.0397 1
  67.0189 C4H3O- 1 67.0189 -0.75
  68.9983 C3HO2- 1 68.9982 0.78
  69.0346 C4H5O- 1 69.0346 -0.13
  70.006 C3H2O2- 1 70.006 0.29
  71.0139 C3H3O2- 1 71.0139 0.45
  71.0502 C4H7O- 1 71.0502 -0.21
  72.9931 C2HO3- 1 72.9931 -0.59
  73.0658 C4H9O- 1 73.0659 -1.15
  78.0111 C5H2O- 1 78.0111 0.12
  79.0189 C5H3O- 1 79.0189 0.09
  79.9903 C4O2- 1 79.9904 -0.38
  80.9981 C4HO2- 1 80.9982 -0.92
  82.006 C4H2O2- 1 82.006 0
  83.014 C4H3O2- 1 83.0139 1.18
  86.0011 C3H2O3- 1 86.0009 1.73
  91.019 C6H3O- 1 91.0189 0.3
  92.0268 C6H4O- 1 92.0268 0.12
  93.0345 C6H5O- 1 93.0346 -0.46
  95.0138 C5H3O2- 1 95.0139 -0.48
  97.0296 C5H5O2- 1 97.0295 0.8
  98.0011 C4H2O3- 1 98.0009 2.11
  106.006 C6H2O2- 1 106.006 0.2
  106.0424 C7H6O- 1 106.0424 -0.46
  107.0139 C6H3O2- 1 107.0139 0.85
  108.0217 C6H4O2- 1 108.0217 -0.19
  109.0294 C6H5O2- 1 109.0295 -1.34
  119.0138 C7H3O2- 1 119.0139 -0.65
  121.0295 C7H5O2- 1 121.0295 -0.14
  123.0088 C6H3O3- 1 123.0088 -0.14
  136.0165 C7H4O3- 1 136.0166 -0.5
  137.0244 C7H5O3- 1 137.0244 -0.47
  193.0869 C11H13O3- 1 193.087 -0.64
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  65.0033 10908 1
  65.0397 9475.9 1
  67.0189 17778.8 2
  68.9983 62522.4 9
  69.0346 64608.9 9
  70.006 51598.4 7
  71.0139 38278.9 5
  71.0502 485745.4 71
  72.9931 24807 3
  73.0658 40434.5 5
  78.0111 17868.1 2
  79.0189 52712.2 7
  79.9903 21652.5 3
  80.9981 25639.1 3
  82.006 257747.9 37
  83.014 9264.1 1
  86.0011 7856.1 1
  91.019 409759.8 60
  92.0268 2204928.5 325
  93.0345 6776430.5 999
  95.0138 2470972 364
  97.0296 33575.3 4
  98.0011 8226.7 1
  106.006 137836.6 20
  106.0424 11491.2 1
  107.0139 20021.9 2
  108.0217 2332408 343
  109.0294 19968.5 2
  119.0138 110996.4 16
  121.0295 186229.6 27
  123.0088 327117.8 48
  136.0165 2090404.4 308
  137.0244 1552388.1 228
  193.0869 436760.2 64
//