ACCESSION: MSBNK-Athens_Univ-AU249304
RECORD_TITLE: 7-(Ethylamino)-4-methylcoumarin; LC-ESI-QTOF; MS2; CE: 40 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 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 40 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$CHROMATOGRAPHY: RETENTION_TIME 7.691 min
AC$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 391.229
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$SPLASH: splash10-0002-0900000000-370906f6000b1e9137a5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0537 C9H7+ 1 115.0542 -4.57
117.0569 C8H7N+ 1 117.0573 -3.81
118.0636 C8H8N+ 1 118.0651 -12.53
119.0711 C8H9N+ 1 119.073 -15.43
120.0795 C8H10N+ 1 120.0808 -10.81
130.0642 C9H8N+ 1 130.0651 -7.19
131.0698 C9H9N+ 1 131.073 -24.31
132.0788 C9H10N+ 1 132.0808 -14.82
133.0858 C9H11N+ 1 133.0886 -20.87
144.0813 C10H10N+ 1 144.0808 3.79
146.0588 C9H8NO+ 1 146.06 -8.59
146.0957 C10H12N+ 1 146.0964 -5.08
147.063 C8[13]CH8NO+ 1 147.0639 -6.23
148.0519 C9H8O2+ 1 148.0519 0
148.1109 C10H14N+ 1 148.1121 -7.89
160.0508 C10H8O2+ 1 160.0519 -6.78
160.0761 C10H10NO+ 1 160.0757 2.67
161.0834 C10H11NO+ 1 161.0835 -0.85
175.0628 C10H9NO2+ 1 175.0628 -0.11
188.0683 C11H10NO2+ 1 188.0706 -12.47
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
115.0537 352 97
117.0569 432 119
118.0636 1184 327
119.0711 988 273
120.0795 640 177
130.0642 1044 288
131.0698 392 108
132.0788 1512 418
133.0858 548 151
144.0813 880 243
146.0588 3612 999
146.0957 524 144
147.063 536 148
148.0519 1084 299
148.1109 1252 346
160.0508 764 211
160.0761 468 129
161.0834 372 102
175.0628 532 147
188.0683 380 105
//