ACCESSION: MSBNK-Athens_Univ-AU248301
RECORD_TITLE: 7-Diethylamino-4-methylcoumarin; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.04.05
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2483

CH$NAME: 7-Diethylamino-4-methylcoumarin
CH$NAME: 7-(diethylamino)-4-methylchromen-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₇NO₂
CH$EXACT_MASS: 231.1259288
CH$SMILES: CCN(CC)C1=CC=C2C(C)=CC(=O)OC2=C1
CH$IUPAC: InChI=1S/C14H17NO2/c1-4-15(5-2)11-6-7-12-10(3)8-14(16)17-13(12)9-11/h6-9H,4-5H2,1-3H3
CH$LINK: CAS 91-44-1
CH$LINK: CHEBI 51938
CH$LINK: PUBCHEM CID:7050
CH$LINK: INCHIKEY AFYCEAFSNDLKSX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6783
CH$LINK: COMPTOX DTXSID9025035

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.830 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 232.1329
MS$FOCUSED_ION: PRECURSOR_M/Z 232.1332
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-001i-0090000000-d8b23cb1b9d1b7a8c95c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  232.133 C14H18NO2+ 1 232.1332 -0.75
  233.1362 C13[13]CH18NO2+ 1 233.1371 -3.81
  234.1384 C12[13]C2H18NO2+ 1 234.1405 -8.98
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  232.133 1112756 999
  233.1362 138656 124
  234.1384 14652 13
//