MassBank Record: LU093453

Home Search Record Index Data Privacy Imprint

(4-Methylphenoxy) acetic acid ethyl ester; LC-ESI-QFT; MS2; CE: 45; R=17500; [M-H]-

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

ACCESSION: LU093453
RECORD_TITLE: (4-Methylphenoxy) acetic acid ethyl ester; LC-ESI-QFT; MS2; CE: 45; 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 4734
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4732

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 62871782.12109
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$SPLASH: splash10-000f-5900000000-ebec78235c53f5c4dc75
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.019 C4H3O- 1 67.0189 0.96
  68.9981 C3HO2- 1 68.9982 -1.1
  69.0347 C4H5O- 1 69.0346 1.53
  70.0061 C3H2O2- 1 70.006 0.4
  71.0139 C3H3O2- 1 71.0139 0.99
  71.0502 C4H7O- 1 71.0502 0.11
  72.9931 C2HO3- 1 72.9931 0.35
  73.0659 C4H9O- 1 73.0659 0.52
  78.0111 C5H2O- 1 78.0111 -0.27
  79.019 C5H3O- 1 79.0189 0.67
  79.9904 C4O2- 1 79.9904 0.1
  80.9983 C4HO2- 1 80.9982 0.59
  82.006 C4H2O2- 1 82.006 0.1
  91.019 C6H3O- 1 91.0189 0.22
  92.0268 C6H4O- 1 92.0268 0.21
  93.0346 C6H5O- 1 93.0346 0.04
  95.0138 C5H3O2- 1 95.0139 -0.07
  97.0296 C5H5O2- 1 97.0295 1.27
  106.0061 C6H2O2- 1 106.006 0.41
  106.0424 C7H6O- 1 106.0424 -0.32
  107.0138 C6H3O2- 1 107.0139 -0.64
  108.0217 C6H4O2- 1 108.0217 0.03
  119.0138 C7H3O2- 1 119.0139 -0.33
  121.0295 C7H5O2- 1 121.0295 0.24
  123.0087 C6H3O3- 1 123.0088 -0.2
  136.0166 C7H4O3- 1 136.0166 -0.17
  137.0244 C7H5O3- 1 137.0244 -0.36
  149.0974 C10H13O- 1 149.0972 1.11
  193.087 C11H13O3- 1 193.087 -0.24
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  67.019 17639.2 2
  68.9981 50087 8
  69.0347 31388.2 5
  70.0061 52256.8 8
  71.0139 24487.1 3
  71.0502 172659.5 27
  72.9931 18540.3 2
  73.0659 27011.9 4
  78.0111 13312.7 2
  79.019 36171.7 5
  79.9904 20212.3 3
  80.9983 12534.8 2
  82.006 162563.6 26
  91.019 168026.6 27
  92.0268 1755348 283
  93.0346 5830809 940
  95.0138 1628916.2 262
  97.0296 23040.4 3
  106.0061 85941.8 13
  106.0424 20165.7 3
  107.0138 8784.1 1
  108.0217 1507672.8 243
  119.0138 182556.9 29
  121.0295 137155 22
  123.0087 188636.8 30
  136.0166 6193587.5 999
  137.0244 4819204 777
  149.0974 29321.8 4
  193.087 4366336 704
//