MassBank Record: UA006401



 4-methyl-7-diethylaminocoumarin; LC-ESI-QFT; MS2; CE: 50%; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UA006401
RECORD_TITLE: 4-methyl-7-diethylaminocoumarin; LC-ESI-QFT; MS2; CE: 50%; R=35000; [M+H]+
DATE: 2017.08.13
AUTHORS: Muschket M, Brack W, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 64

CH$NAME: 4-methyl-7-diethylaminocoumarin CH$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: 231.125928784 CH$SMILES: CCN(CC)c1ccc2c(cc(=O)oc2c1)C CH$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$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Accucore PhenylHexyl 2.6um, 3x150mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 3.2 min, 5/95 at 21 min, 5/95 at 41 min, 90/10 at 50 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 11.298 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitril with 0.1% formic acid
MS$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$DATA_PROCESSING: WHOLE RMassBank 2.5.0
PK$SPLASH: splash10-0udi-0490000000-bdb3eba45dbb903ead92 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.018 C4H3O+ 1 67.0178 2.39 68.0132 C3H2NO+ 1 68.0131 1.99 72.0809 C4H10N+ 1 72.0808 1.75 91.0543 C7H7+ 1 91.0542 0.74 96.0444 C5H6NO+ 1 96.0444 0.48 103.0543 C8H7+ 1 103.0542 0.55 105.0699 C8H9+ 1 105.0699 0.42 106.0651 C7H8N+ 1 106.0651 0.15 109.0648 C7H9O+ 1 109.0648 0.44 115.0543 C9H7+ 1 115.0542 0.8 117.0573 C8H7N+ 1 117.0573 -0.13 117.0699 C9H9+ 1 117.0699 -0.02 118.0652 C8H8N+ 1 118.0651 0.77 130.0651 C9H8N+ 1 130.0651 -0.39 131.0494 C9H7O+ 1 131.0491 2.11 131.073 C9H9N+ 1 131.073 0.33 132.0808 C9H10N+ 1 132.0808 0.46 133.0649 C9H9O+ 1 133.0648 0.5 134.0598 C8H8NO+ 1 134.06 -1.77 134.0963 C9H12N+ 1 134.0964 -0.58 138.0913 C8H12NO+ 1 138.0913 -0.17 144.0809 C10H10N+ 1 144.0808 0.95 145.0887 C10H11N+ 1 145.0886 0.59 146.0966 C10H12N+ 1 146.0964 1.37 147.0678 C9H9NO+ 1 147.0679 -0.51 148.076 C9H10NO+ 1 148.0757 2 148.1121 C10H14N+ 1 148.1121 0.09 158.0964 C11H12N+ 1 158.0964 -0.43 159.1043 C11H13N+ 1 159.1043 0.07 160.0758 C10H10NO+ 1 160.0757 0.62 160.1122 C11H14N+ 1 160.1121 1.04 161.0597 C10H9O2+ 1 161.0597 0.18 161.0836 C10H11NO+ 1 161.0835 0.53 161.1199 C11H15N+ 1 161.1199 -0.19 162.0914 C10H12NO+ 1 162.0913 0.23 172.1122 C12H14N+ 1 172.1121 0.7 173.1198 C12H15N+ 1 173.1199 -0.45 174.0915 C11H12NO+ 1 174.0913 0.92 175.0629 C10H9NO2+ 1 175.0628 0.71 175.0993 C11H13NO+ 1 175.0992 0.57 176.0707 C10H10NO2+ 1 176.0706 0.35 176.1071 C11H14NO+ 1 176.107 0.65 176.1435 C12H18N+ 1 176.1434 0.69 186.1278 C13H16N+ 1 186.1277 0.23 188.0707 C11H10NO2+ 1 188.0706 0.45 189.0784 C11H11NO2+ 1 189.0784 -0.17 189.1151 C12H15NO+ 1 189.1148 1.4 190.1228 C12H16NO+ 1 190.1226 0.87 202.0865 C12H12NO2+ 1 202.0863 1.01 203.0942 C12H13NO2+ 1 203.0941 0.42 204.102 C12H14NO2+ 1 204.1019 0.58 204.1385 C13H18NO+ 1 204.1383 0.83 216.1019 C13H14NO2+ 1 216.1019 -0.07 217.1108 C13H15NO2+ 1 217.1097 4.93 230.1183 C14H16NO2+ 1 230.1176 3.15 232.1333 C14H18NO2+ 1 232.1332 0.3 PK$NUM_PEAK: 56 PK$PEAK: m/z int. rel.int. 67.018 238549.9 2 68.0132 1233956.6 11 72.0809 283967.4 2 91.0543 219710.8 2 96.0444 1545358 14 103.0543 285576.9 2 105.0699 257430.5 2 106.0651 187117.9 1 109.0648 201201.1 1 115.0543 172027.3 1 117.0573 172925.9 1 117.0699 356890.8 3 118.0652 381312.2 3 130.0651 535528.9 4 131.0494 179720.3 1 131.073 612926.2 5 132.0808 1510625.2 14 133.0649 164626.3 1 134.0598 305982.3 2 134.0963 168310 1 138.0913 374783.7 3 144.0809 1955457.1 18 145.0887 262818.5 2 146.0966 267554.9 2 147.0678 415389.3 3 148.076 370588.3 3 148.1121 1237121.1 11 158.0964 719580.9 6 159.1043 690344 6 160.0758 3949723.2 36 160.1122 1628248.4 15 161.0597 198239.6 1 161.0836 160129.7 1 161.1199 176132.3 1 162.0914 382660.9 3 172.1122 383123.2 3 173.1198 386565.7 3 174.0915 829416.8 7 175.0629 2042501.5 18 175.0993 14049809 130 176.0707 2986651 27 176.1071 4294948 39 176.1435 3403713 31 186.1278 323581.2 3 188.0707 64414304 598 189.0784 176812.8 1 189.1151 429104.8 3 190.1228 188622.6 1 202.0865 3466248.5 32 203.0942 107521872 999 204.102 37202704 345 204.1385 2019216.9 18 216.1019 496891.1 4 217.1108 777872.5 7 230.1183 186318.7 1 232.1333 64964484 603 //