ACCESSION: MSBNK-Athens_Univ-AU248306
RECORD_TITLE: 7-Diethylamino-4-methylcoumarin; LC-ESI-QTOF; MS2; CE: Ramp 19.2-28.7 eV; R=35000; [M+H]+
DATE: 2019.04.08
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 Ramp 19.2-28.7 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$CHROMATOGRAPHY: RETENTION_TIME 9.837 min
AC$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 232.133
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$SPLASH: splash10-001i-0290000000-76bb2118a742ae9244c4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
132.0797 C9H10N+ 1 132.0808 -7.8
144.0802 C10H10N+ 1 144.0808 -4.28
158.0955 C11H12N+ 1 158.0964 -6.05
159.1027 C11H13N+ 1 159.1043 -9.51
160.0753 C10H10NO+ 1 160.0757 -2.51
160.1117 C11H14N+ 1 160.1121 -2.24
172.1117 C12H14N+ 1 172.1121 -2.28
174.09 C11H12NO+ 1 174.0913 -7.79
175.0986 C11H13NO+ 1 175.0992 -3.46
176.1028 C11H14NO+ 1 176.107 -23.95
176.1419 C12H18N+ 1 176.1434 -8.25
177.146 C11[13]CH18N+ 1 177.1473 -7.06
188.0699 C11H10NO2+ 1 188.0706 -3.49
188.1426 C13H18N+ 1 188.1434 -4.24
189.0736 C10[13]CH10NO2+ 1 189.0745 -4.79
189.1142 C12H15NO+ 1 189.1148 -3.23
202.0853 C12H12NO2+ 1 202.0863 -4.69
203.093 C12H13NO2+ 1 203.0941 -5.56
204.0996 C12H14NO2+ 1 204.1019 -11.17
204.1374 C13H18NO+ 1 204.1383 -4.22
216.1011 C13H14NO2+ 1 216.1019 -3.58
217.1087 C13H15NO2+ 1 217.1097 -4.71
232.1327 C14H18NO2+ 1 232.1332 -2.23
233.1359 C13[13]CH18NO2+ 1 233.1371 -5.12
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
132.0797 1480 11
144.0802 2508 19
158.0955 908 7
159.1027 876 6
160.0753 1296 10
160.1117 640 5
172.1117 1056 8
174.09 2104 16
175.0986 1744 13
176.1028 692 5
176.1419 7100 56
177.146 1220 9
188.0699 18740 149
188.1426 2784 22
189.0736 2060 16
189.1142 1232 9
202.0853 3416 27
203.093 5860 46
204.0996 3608 28
204.1374 2796 22
216.1011 1508 12
217.1087 1368 10
232.1327 125520 999
233.1359 19164 152
//
