ACCESSION: MSBNK-LCSB-LU101706
RECORD_TITLE: 2-Ethylhexyl 4-(dimethylamino)benzoate; LC-ESI-QFT; MS2; CE: 90; 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 10788
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10787
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 39729610.84375
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$SPLASH: splash10-0udi-0900000000-50ec98fb2ecc0db3a6eb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 0.65
  57.0698 C4H9+ 1 57.0699 -0.62
  65.0384 C5H5+ 1 65.0386 -3.4
  77.0385 C6H5+ 1 77.0386 -0.88
  78.0463 C6H6+ 1 78.0464 -1.44
  79.0542 C6H7+ 1 79.0542 -0.59
  91.0541 C7H7+ 1 91.0542 -1.14
  95.0491 C6H7O+ 1 95.0491 -0.74
  105.0335 C7H5O+ 1 105.0335 0.2
  106.0651 C7H8N+ 1 106.0651 -0.04
  107.0729 C7H9N+ 1 107.073 -0.28
  120.0807 C8H10N+ 1 120.0808 -0.7
  121.0888 C8H11N+ 1 121.0886 1.86
  122.0599 C7H8NO+ 1 122.06 -1.3
  122.0965 C8H12N+ 1 122.0964 0.75
  123.0676 C7H9NO+ 1 123.0679 -2.07
  134.06 C8H8NO+ 1 134.06 -0.31
  150.0551 C8H8NO2+ 1 150.055 0.79
  151.0627 C8H9NO2+ 1 151.0628 -0.7
  166.0863 C9H12NO2+ 1 166.0863 0.5
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  55.0543 52013.3 3
  57.0698 29903 2
  65.0384 68608.6 4
  77.0385 24819.3 1
  78.0463 41047.2 2
  79.0542 442503 30
  91.0541 18963.9 1
  95.0491 87833.2 6
  105.0335 19125.7 1
  106.0651 1548815.2 107
  107.0729 557782.3 38
  120.0807 94530.8 6
  121.0888 66577.4 4
  122.0599 29984.2 2
  122.0965 35310.6 2
  123.0676 48741.4 3
  134.06 9245448 640
  150.0551 11939793 826
  151.0627 14428582 999
  166.0863 277665.4 19
//