ACCESSION: MSBNK-Eawag-EQ01107508
RECORD_TITLE: 2-Ethylhexyl 4-(dimethylamino)benzoate; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11075
CH$NAME: 2-Ethylhexyl 4-(dimethylamino)benzoate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H27NO2
CH$EXACT_MASS: 277.2041791
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$INSTRUMENT: Exploris 240 Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.727 min
MS$FOCUSED_ION: BASE_PEAK 278.2111
MS$FOCUSED_ION: PRECURSOR_M/Z 278.2115
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0ugi-6900000000-914e9a956b8c0d645a3d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 1.06
  65.0385 C5H5+ 1 65.0386 -0.68
  77.0386 C6H5+ 1 77.0386 0.24
  78.0465 C6H6+ 1 78.0464 0.97
  79.0542 C6H7+ 1 79.0542 -0.62
  95.0492 C6H7O+ 1 95.0491 0.29
  96.0445 C5H6NO+ 1 96.0444 1.38
  104.0495 C7H6N+ 1 104.0495 -0.02
  105.0577 C7H7N+ 1 105.0573 3.55
  106.0651 C7H8N+ 1 106.0651 -0.43
  134.06 C8H8NO+ 1 134.06 -0.44
  150.0549 C8H8NO2+ 1 150.055 -0.27
  151.0628 C8H9NO2+ 1 151.0628 -0.15
  202.0777 C16H10+ 1 202.0777 0.21
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  53.0386 4193859.5 85
  65.0385 21411826 438
  77.0386 3986100 81
  78.0465 5985445 122
  79.0542 32862294 672
  95.0492 13721255 280
  96.0445 1882422.1 38
  104.0495 4508714.5 92
  105.0577 1375821.2 28
  106.0651 26733184 546
  134.06 37589092 769
  150.0549 48830960 999
  151.0628 2749437.2 56
  202.0777 12341104 252
//
