MassBank Record: SM884302



 7-Diethylamino-4-methylcoumarin; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SM884302
RECORD_TITLE: 7-Diethylamino-4-methylcoumarin; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8843

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$EXACT_MASS: 231.12593 CH$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
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 11.355 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
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 loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0f89-0290000000-c1fd0522c4c74d2892d4 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.018 C4H3O+ 1 67.0178 1.88 68.0132 C3H2NO+ 1 68.0131 1.4 91.0543 C7H7+ 1 91.0542 0.67 96.0444 C5H6NO+ 1 96.0444 -0.01 105.0699 C8H9+ 1 105.0699 0.19 117.0699 C9H9+ 1 117.0699 0.41 118.0653 C8H8N+ 1 118.0651 1.4 130.065 C9H8N+ 1 130.0651 -0.89 131.0729 C9H9N+ 1 131.073 -0.19 132.0808 C9H10N+ 1 132.0808 0.37 144.0809 C10H10N+ 1 144.0808 0.66 147.0679 C9H9NO+ 1 147.0679 -0.09 148.0758 C9H10NO+ 1 148.0757 0.79 148.1121 C10H14N+ 1 148.1121 -0.09 158.0965 C11H12N+ 1 158.0964 0.26 159.1044 C11H13N+ 1 159.1043 0.66 160.0757 C10H10NO+ 1 160.0757 0.35 160.1123 C11H14N+ 1 160.1121 1.25 161.12 C11H15N+ 1 161.1199 0.7 162.0912 C10H12NO+ 1 162.0913 -0.64 172.1121 C12H14N+ 1 172.1121 0.35 173.1197 C12H15N+ 1 173.1199 -1.31 174.0913 C11H12NO+ 1 174.0913 -0.09 175.0628 C10H9NO2+ 1 175.0628 -0.02 175.0992 C11H13NO+ 1 175.0992 0.37 176.0706 C10H10NO2+ 1 176.0706 0.17 176.1071 C11H14NO+ 1 176.107 0.73 176.1434 C12H18N+ 1 176.1434 0.16 188.0706 C11H10NO2+ 1 188.0706 0.22 189.1149 C12H15NO+ 1 189.1148 0.43 202.0864 C12H12NO2+ 1 202.0863 0.63 203.0941 C12H13NO2+ 1 203.0941 0.12 204.102 C12H14NO2+ 1 204.1019 0.52 216.1021 C13H14NO2+ 1 216.1019 1.11 217.1107 C13H15NO2+ 1 217.1097 4.51 232.1333 C14H18NO2+ 1 232.1332 0.42 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 67.018 1003381.2 1 68.0132 3430933 4 91.0543 1082816.2 1 96.0444 3304478 4 105.0699 1412320.6 1 117.0699 824468.6 1 118.0653 1372538.6 1 130.065 1756370.9 2 131.0729 1237422.5 1 132.0808 3109354.2 4 144.0809 5999788 8 147.0679 1195018.8 1 148.0758 815929.9 1 148.1121 3176214.5 4 158.0965 1994732.1 2 159.1044 1202199 1 160.0757 15912908 22 160.1123 2537376 3 161.12 1007146.3 1 162.0912 880323.1 1 172.1121 1006223.8 1 173.1197 775438.8 1 174.0913 2859875.5 3 175.0628 3506848.8 4 175.0992 32849732 45 176.0706 5564179 7 176.1071 8667933 12 176.1434 7551474.5 10 188.0706 152283840 211 189.1149 1064957 1 202.0864 9318797 12 203.0941 254864576 354 204.102 111594944 155 216.1021 1270569 1 217.1107 1481093.6 2 232.1333 718140160 999 //