ACCESSION: MSBNK-Athens_Univ-AU248302
RECORD_TITLE: 7-Diethylamino-4-methylcoumarin; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 9.798 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$SPLASH: splash10-001i-0090000000-0ef003eb2242e8c20b13
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  176.1428 C12H18N+ 1 176.1434 -3.48
  188.0698 C11H10NO2+ 1 188.0706 -4.29
  188.1425 C13H18N+ 1 188.1434 -4.79
  202.0859 C12H12NO2+ 1 202.0863 -1.91
  203.0927 C12H13NO2+ 1 203.0941 -6.86
  204.1002 C12H14NO2+ 1 204.1019 -8.41
  204.1376 C13H18NO+ 1 204.1383 -3.52
  232.1329 C14H18NO2+ 1 232.1332 -1.14
  233.1362 C13[13]CH18NO2+ 1 233.1371 -3.81
  234.1392 C12[13]C2H18NO2+ 1 234.1405 -5.58
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  176.1428 16428 10
  188.0698 32804 21
  188.1425 15552 10
  202.0859 8952 5
  203.0927 25228 16
  204.1002 11724 7
  204.1376 12324 7
  232.1329 1541856 999
  233.1362 183816 119
  234.1392 18012 11
//