ACCESSION: MSBNK-Athens_Univ-AU249303
RECORD_TITLE: 7-(Ethylamino)-4-methylcoumarin; LC-ESI-QTOF; MS2; CE: 30 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 30 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$CHROMATOGRAPHY: RETENTION_TIME 7.707 min
AC$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 391.2289
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$SPLASH: splash10-0f7k-0910000000-477758f3430d68f3dd35
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0538 C9H7+ 1 115.0542 -4.03
118.0648 C8H8N+ 1 118.0651 -2.95
119.0723 C8H9N+ 1 119.073 -5.8
120.0818 C8H10N+ 1 120.0808 8.61
130.0649 C9H8N+ 1 130.0651 -1.85
131.073 C9H9N+ 1 131.073 0.12
132.0803 C9H10N+ 1 132.0808 -3.56
133.0868 C9H11N+ 1 133.0886 -13.32
134.0965 C9H12N+ 1 134.0964 0.22
143.0757 C10H9N+ 1 143.073 19.18
144.0789 C10H10N+ 1 144.0808 -12.87
145.0863 C10H11N+ 1 145.0886 -15.89
146.0589 C9H8NO+ 1 146.06 -7.9
146.0952 C10H12N+ 1 146.0964 -8.09
147.067 C9H9NO+ 1 147.0679 -5.9
148.0514 C9H8O2+ 1 148.0519 -3.03
148.0739 C9H10NO+ 1 148.0757 -11.83
148.1112 C10H14N+ 1 148.1121 -6.07
149.1136 C9[13]CH14N+ 1 149.116 -15.8
158.0959 C11H12N+ 1 158.0964 -3.37
160.0509 C10H8O2+ 1 160.0519 -5.86
160.0751 C10H10NO+ 1 160.0757 -3.92
160.1114 C11H14N+ 1 160.1121 -4.19
161.082 C10H11NO+ 1 161.0835 -9.56
162.0885 C10H12NO+ 1 162.0913 -17.71
164.0702 C9H10NO2+ 1 164.0706 -2.24
175.0619 C10H9NO2+ 1 175.0628 -4.94
176.0689 C9[13]CH9NO2+ 1 176.0667 12.75
176.1063 C11H14NO+ 1 176.107 -4.14
189.0763 C11H11NO2+ 1 189.0784 -11.28
204.1013 C12H14NO2+ 1 204.1019 -2.9
205.1032 C11[13]CH14NO2+ 1 205.1058 -12.59
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
115.0538 348 64
118.0648 828 153
119.0723 428 79
120.0818 924 171
130.0649 2480 459
131.073 652 120
132.0803 1392 258
133.0868 548 101
134.0965 340 63
143.0757 304 56
144.0789 1932 358
145.0863 404 74
146.0589 2192 406
146.0952 360 66
147.067 924 171
148.0514 484 89
148.0739 500 92
148.1112 5352 992
149.1136 940 174
158.0959 636 117
160.0509 612 113
160.0751 464 86
160.1114 800 148
161.082 948 175
162.0885 300 55
164.0702 452 83
175.0619 1460 270
176.0689 320 59
176.1063 1060 196
189.0763 1124 208
204.1013 5388 999
205.1032 876 162
//
