MassBank Record: LU093455

Home Search Record Index Data Privacy Imprint

(4-Methylphenoxy) acetic acid ethyl ester; LC-ESI-QFT; MS2; CE: 75; R=17500; [M-H]-

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

ACCESSION: LU093455
RECORD_TITLE: (4-Methylphenoxy) acetic acid ethyl ester; LC-ESI-QFT; MS2; CE: 75; 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 4751
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4749

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 59358515.21484
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$SPLASH: splash10-0006-9200000000-343a334321d5481105c6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0032 C3HO- 1 53.0033 -0.96
  55.019 C3H3O- 1 55.0189 1.12
  65.0034 C4HO- 1 65.0033 1.26
  65.0397 C5H5- 1 65.0397 0.18
  66.0111 C4H2O- 1 66.0111 -0.39
  67.0189 C4H3O- 1 67.0189 0.16
  68.9982 C3HO2- 1 68.9982 0.22
  69.0346 C4H5O- 1 69.0346 0.09
  70.006 C3H2O2- 1 70.006 0.29
  71.0138 C3H3O2- 1 71.0139 -0.62
  71.0503 C4H7O- 1 71.0502 0.54
  72.9932 C2HO3- 1 72.9931 1.4
  73.0658 C4H9O- 1 73.0659 -0.63
  78.0113 C5H2O- 1 78.0111 1.78
  79.019 C5H3O- 1 79.0189 0.67
  79.9905 C4O2- 1 79.9904 1.34
  80.9983 C4HO2- 1 80.9982 0.96
  82.0061 C4H2O2- 1 82.006 0.56
  83.014 C4H3O2- 1 83.0139 2.28
  86.0011 C3H2O3- 1 86.0009 2.17
  91.019 C6H3O- 1 91.0189 0.64
  92.0268 C6H4O- 1 92.0268 0.7
  93.0346 C6H5O- 1 93.0346 0.2
  95.0139 C5H3O2- 1 95.0139 0.09
  97.0296 C5H5O2- 1 97.0295 1.5
  98.0011 C4H2O3- 1 98.0009 1.88
  106.0061 C6H2O2- 1 106.006 0.55
  107.0139 C6H3O2- 1 107.0139 0.07
  108.0217 C6H4O2- 1 108.0217 0.24
  109.0297 C6H5O2- 1 109.0295 1.39
  119.0138 C7H3O2- 1 119.0139 -0.2
  121.0295 C7H5O2- 1 121.0295 0.3
  123.0088 C6H3O3- 1 123.0088 0.35
  125.0242 C6H5O3- 1 125.0244 -1.79
  136.0166 C7H4O3- 1 136.0166 0.06
  137.0244 C7H5O3- 1 137.0244 0.08
  193.0871 C11H13O3- 1 193.087 0.23
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  53.0032 18027.8 2
  55.019 7824.4 1
  65.0034 8046.5 1
  65.0397 45949.9 7
  66.0111 6892.5 1
  67.0189 29748.1 4
  68.9982 58793.7 9
  69.0346 65355.8 10
  70.006 61376.9 9
  71.0138 45096.1 7
  71.0503 657728.6 105
  72.9932 24735.1 3
  73.0658 29611.8 4
  78.0113 13675.3 2
  79.019 45969.8 7
  79.9905 29594.4 4
  80.9983 22233.9 3
  82.0061 254240 40
  83.014 7459.9 1
  86.0011 6506.6 1
  91.019 524086.1 84
  92.0268 2107330.2 338
  93.0346 6226869 999
  95.0139 2624786 421
  97.0296 32952.3 5
  98.0011 11031.7 1
  106.0061 139508.6 22
  107.0139 22366.4 3
  108.0217 2567856.5 411
  109.0297 14043.5 2
  119.0138 44185.3 7
  121.0295 184276.6 29
  123.0088 336215.9 53
  125.0242 8256.9 1
  136.0166 390665.2 62
  137.0244 307343.4 49
  193.0871 27568.7 4
//