ACCESSION: MSBNK-Eawag-EQ01107507
RECORD_TITLE: 2-Ethylhexyl 4-(dimethylamino)benzoate; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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: splash10-0ue9-0900000000-3bd63b223f75e24811d8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -1.74
  77.0387 C6H5+ 1 77.0386 1.53
  78.0461 C6H6+ 1 78.0464 -3.62
  79.0542 C6H7+ 1 79.0542 0.05
  95.049 C6H7O+ 1 95.0491 -1.8
  106.0651 C7H8N+ 1 106.0651 -0.28
  107.0732 C7H9N+ 1 107.073 1.93
  134.06 C8H8NO+ 1 134.06 -0.32
  150.0549 C8H8NO2+ 1 150.055 -0.27
  151.0628 C8H9NO2+ 1 151.0628 -0.05
  202.0778 C16H10+ 1 202.0777 0.29
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  65.0385 2732229.2 27
  77.0387 1217960.5 12
  78.0461 1035080.1 10
  79.0542 13714052 135
  95.049 3302147.5 32
  106.0651 22112480 219
  107.0732 1676827.1 16
  134.06 79227544 784
  150.0549 100833456 999
  151.0628 35878140 355
  202.0778 14487296 143
//
