ACCESSION: MSBNK-LCSB-LU030301
RECORD_TITLE: 2-[4-(Diethylamino)-2-hydroxybenzoyl]benzoic acid; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 303
COMMENT: DATASET 20200303_ENTACT_RP_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9164
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9163

CH$NAME: 2-[4-(Diethylamino)-2-hydroxybenzoyl]benzoic acid
CH$NAME: 2-(4-(Diethylamino)-2-hydroxybenzoyl)benzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₉NO₄
CH$EXACT_MASS: 313.1314
CH$SMILES: CCN(CC)C1=CC(O)=C(C=C1)C(=O)C1=C(C=CC=C1)C(O)=O
CH$IUPAC: InChI=1S/C18H19NO4/c1-3-19(4-2)12-9-10-15(16(20)11-12)17(21)13-7-5-6-8-14(13)18(22)23/h5-11,20H,3-4H2,1-2H3,(H,22,23)
CH$LINK: CAS 5809-23-4
CH$LINK: PUBCHEM CID:79878
CH$LINK: INCHIKEY FQNKTJPBXAZUGC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 72169

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 17.555 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 314.1387
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 19450930
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$SPLASH: splash10-03di-0409000000-18f28727593a8148c9d6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  138.0914 C8H12NO+ 1 138.0913 0.37
  149.0234 C8H5O3+ 1 149.0233 0.35
  166.1227 C10H16NO+ 1 166.1226 0.27
  181.0494 C9H9O4+ 1 181.0495 -0.64
  268.0959 C16H14NO3+ 1 268.0968 -3.39
  285.1 C16H15NO4+ 1 285.0996 1.67
  286.1076 C16H16NO4+ 1 286.1074 0.77
  296.1283 C18H18NO3+ 1 296.1281 0.55
  314.1387 C18H20NO4+ 1 314.1387 0
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  138.0914 53926 6
  149.0234 534381.4 67
  166.1227 3474092 441
  181.0494 12462.5 1
  268.0959 23164.1 2
  285.1 13853.5 1
  286.1076 18111.8 2
  296.1283 319235.8 40
  314.1387 7868289.5 999
//