ACCESSION: MSBNK-LCSB-LU101705
RECORD_TITLE: 2-Ethylhexyl 4-(dimethylamino)benzoate; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1017
COMMENT: DATASET 20200303_ENTACT_RP_MIX502
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 10791
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10789
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 2-Ethylhexyl 4-(dimethylamino)benzoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₇NO₂
CH$EXACT_MASS: 277.2042
CH$SMILES: CCCCC(CC)COC(=O)C1=CC=C(C=C1)N(C)C
CH$IUPAC: InChI=1S/C17H27NO2/c1-5-7-8-14(6-2)13-20-17(19)15-9-11-16(12-10-15)18(3)4/h9-12,14H,5-8,13H2,1-4H3
CH$LINK: CAS 21245-02-3
CH$LINK: CHEBI 135932
CH$LINK: KEGG D05335
CH$LINK: PUBCHEM CID:30541
CH$LINK: INCHIKEY WYWZRNAHINYAEF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 28343

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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 20.789 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 278.2115
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 49804798.98438
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$SPLASH: splash10-0udi-0900000000-cdb23adc43c739cd13f9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 0.09
  57.0698 C4H9+ 1 57.0699 -1.16
  65.0386 C5H5+ 1 65.0386 0.7
  79.0541 C6H7+ 1 79.0542 -1.56
  106.0651 C7H8N+ 1 106.0651 -0.11
  107.0729 C7H9N+ 1 107.073 -0.57
  120.0807 C8H10N+ 1 120.0808 -0.9
  121.0886 C8H11N+ 1 121.0886 0.35
  122.0964 C8H12N+ 1 122.0964 0.13
  123.0678 C7H9NO+ 1 123.0679 -0.58
  134.06 C8H8NO+ 1 134.06 -0.42
  150.0551 C8H8NO2+ 1 150.055 1.1
  151.0627 C8H9NO2+ 1 151.0628 -0.6
  166.0862 C9H12NO2+ 1 166.0863 -0.15
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  55.0542 51621.4 1
  57.0698 33081.9 1
  65.0386 28464.9 1
  79.0541 60880 2
  106.0651 617311.3 23
  107.0729 861086.7 33
  120.0807 87821.9 3
  121.0886 110100.4 4
  122.0964 140906.2 5
  123.0678 27932.1 1
  134.06 4517976 174
  150.0551 6094375.5 234
  151.0627 25938594 999
  166.0862 1929805 74
//