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MassBank Record: MSBNK-Athens_Univ-AU249306

7-(Ethylamino)-4-methylcoumarin; LC-ESI-QTOF; MS2; CE: Ramp 18.1-27.2 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Athens_Univ-AU249306
RECORD_TITLE: 7-(Ethylamino)-4-methylcoumarin; LC-ESI-QTOF; MS2; CE: Ramp 18.1-27.2 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 18.1-27.2 eV
AC$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 7.730 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$FOCUSED_ION: BASE_PEAK 391.2294
MS$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$SPLASH: splash10-0udi-0390000000-c6df1c06dfcc02c5fc40
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.063 C8H8N+ 1 118.0651 -17.93
  120.0809 C8H10N+ 1 120.0808 1.25
  130.0641 C9H8N+ 1 130.0651 -7.84
  131.0718 C9H9N+ 1 131.073 -8.46
  132.0799 C9H10N+ 1 132.0808 -6.88
  144.0793 C10H10N+ 1 144.0808 -10
  145.0871 C10H11N+ 1 145.0886 -10.67
  146.0594 C9H8NO+ 1 146.06 -4.23
  147.0674 C9H9NO+ 1 147.0679 -2.91
  148.1119 C10H14N+ 1 148.1121 -1.21
  149.1138 C9[13]CH14N+ 1 149.116 -14.79
  160.1116 C11H14N+ 1 160.1121 -3.16
  161.0815 C10H11NO+ 1 161.0835 -12.76
  162.0903 C10H12NO+ 1 162.0913 -6.63
  175.0607 C10H9NO2+ 1 175.0628 -12.13
  176.1072 C11H14NO+ 1 176.107 1.12
  189.0768 C11H11NO2+ 1 189.0784 -8.53
  204.1011 C12H14NO2+ 1 204.1019 -3.88
  205.104 C11[13]CH14NO2+ 1 205.1058 -8.79
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  118.063 404 13
  120.0809 492 16
  130.0641 1080 37
  131.0718 676 23
  132.0799 540 18
  144.0793 672 23
  145.0871 356 12
  146.0594 788 27
  147.0674 396 13
  148.1119 3912 135
  149.1138 472 16
  160.1116 1000 34
  161.0815 416 14
  162.0903 300 10
  175.0607 532 18
  176.1072 1320 45
  189.0768 388 13
  204.1011 28936 999
  205.104 3344 115
//

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