ACCESSION: MSBNK-Athens_Univ-AU249301
RECORD_TITLE: 7-(Ethylamino)-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 2493

CH$NAME: 7-(Ethylamino)-4-methylcoumarin
CH$NAME: 2H-1-Benzopyran-2-one, 7-(ethylamino)-4-methyl-
CH$NAME: 7-(ethylamino)-4-methylchromen-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₃NO₂
CH$EXACT_MASS: 203.0946287
CH$SMILES: CCNC1=CC=C2C(C)=CC(=O)OC2=C1
CH$IUPAC: InChI=1S/C12H13NO2/c1-3-13-9-4-5-10-8(2)6-12(14)15-11(10)7-9/h4-7,13H,3H2,1-2H3
CH$LINK: CAS 91-44-1
CH$LINK: PUBCHEM CID:120061
CH$LINK: INCHIKEY OTNIKUTWXUODJZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 107184
CH$LINK: COMPTOX DTXSID1067417

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 7.674 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$FOCUSED_ION: BASE_PEAK 204.1017
MS$FOCUSED_ION: PRECURSOR_M/Z 204.1019
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$SPLASH: splash10-0udi-0090000000-94e621a3a8b987f36832
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  204.1019 C12H14NO2+ 1 204.1019 -0.22
  205.1051 C11[13]CH14NO2+ 1 205.1058 -3.52
  206.107 C10[13]C2H14NO2+ 1 206.1092 -10.34
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  204.1019 942324 999
  205.1051 106404 112
  206.107 8964 9
//