ACCESSION: MSBNK-Athens_Univ-AU249302
RECORD_TITLE: 7-(Ethylamino)-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 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 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$CHROMATOGRAPHY: RETENTION_TIME 7.692 min
AC$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 204.1016
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$SPLASH: splash10-0udi-0190000000-364012e872592e8dd8e4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
118.0642 C8H8N+ 1 118.0651 -7.81
130.0644 C9H8N+ 1 130.0651 -5.51
131.0718 C9H9N+ 1 131.073 -8.84
132.0802 C9H10N+ 1 132.0808 -4.62
144.0802 C10H10N+ 1 144.0808 -4.34
145.0872 C10H11N+ 1 145.0886 -9.92
146.0588 C9H8NO+ 1 146.06 -8.24
147.067 C9H9NO+ 1 147.0679 -5.82
148.1113 C10H14N+ 1 148.1121 -5.17
149.1144 C9[13]CH14N+ 1 149.116 -10.38
158.0961 C11H12N+ 1 158.0964 -2.31
160.1114 C11H14N+ 1 160.1121 -4.37
161.0829 C10H11NO+ 1 161.0835 -3.85
175.0621 C10H9NO2+ 1 175.0628 -4.01
176.1061 C11H14NO+ 1 176.107 -5.16
189.0782 C11H11NO2+ 1 189.0784 -1.31
204.1017 C12H14NO2+ 1 204.1019 -0.8
205.1049 C11[13]CH14NO2+ 1 205.1058 -4.51
206.1072 C10[13]C2H14NO2+ 1 206.1092 -9.55
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
118.0642 5216 5
130.0644 17992 18
131.0718 10948 11
132.0802 10148 10
144.0802 10924 11
145.0872 6648 6
146.0588 6940 7
147.067 6292 6
148.1113 59872 62
149.1144 6488 6
158.0961 4832 5
160.1114 28552 29
161.0829 9028 9
175.0621 5184 5
176.1061 25116 26
189.0782 5212 5
204.1017 954276 999
205.1049 93004 97
206.1072 7428 7
//
