ACCESSION: MSBNK-Eawag-EQ01107509
RECORD_TITLE: 2-Ethylhexyl 4-(dimethylamino)benzoate; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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: splash10-0fvj-9210000000-d9fa9d2815e674378f57
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.39
  53.0385 C4H5+ 1 53.0386 -1.17
  65.0385 C5H5+ 1 65.0386 -0.91
  77.0385 C6H5+ 1 77.0386 -0.65
  78.0464 C6H6+ 1 78.0464 -0.3
  79.0542 C6H7+ 1 79.0542 -0.81
  94.0414 C6H6O+ 1 94.0413 1.08
  95.049 C6H7O+ 1 95.0491 -0.99
  104.0494 C7H6N+ 1 104.0495 -0.68
  105.0574 C7H7N+ 1 105.0573 1.3
  106.0651 C7H8N+ 1 106.0651 -0.43
  134.0598 C8H8NO+ 1 134.06 -1.69
  150.0548 C8H8NO2+ 1 150.055 -0.78
  202.0776 C16H10+ 1 202.0777 -0.47
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  51.0229 4557850.5 116
  53.0385 5669754 144
  65.0385 39200152 999
  77.0385 8658177 220
  78.0464 6612514 168
  79.0542 24085896 613
  94.0414 1409957 35
  95.049 23021622 586
  104.0494 3329035.2 84
  105.0574 952678.9 24
  106.0651 11128587 283
  134.0598 8199959 208
  150.0548 10231578 260
  202.0776 13391748 341
//
