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MassBank Record: MSBNK-Athens_Univ-AU249305

7-(Ethylamino)-4-methylcoumarin; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+

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

ACCESSION: MSBNK-Athens_Univ-AU249305
RECORD_TITLE: 7-(Ethylamino)-4-methylcoumarin; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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$FOCUSED_ION: BASE_PEAK 391.2289
MS$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$SPLASH: splash10-00l2-0900000000-de62bb6a2157515e49f8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.054 C9H7+ 1 115.0542 -1.99
  117.0548 C8H7N+ 1 117.0573 -21.7
  118.0396 C8H6O+ 1 118.0413 -14.3
  118.0638 C8H8N+ 1 118.0651 -11.23
  119.0708 C8H9N+ 1 119.073 -18.25
  130.0654 C9H8N+ 1 130.0651 2.09
  131.0478 C9H7O+ 1 131.0491 -10.15
  132.0806 C9H10N+ 1 132.0808 -1.62
  144.0802 C10H10N+ 1 144.0808 -4.14
  146.0592 C9H8NO+ 1 146.06 -6.05
  148.0513 C9H8O2+ 1 148.0519 -4.25
  148.1097 C10H14N+ 1 148.1121 -16.32
  160.0742 C10H10NO+ 1 160.0757 -9.58
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  115.054 432 243
  117.0548 376 211
  118.0396 552 310
  118.0638 748 420
  119.0708 588 330
  130.0654 704 396
  131.0478 636 357
  132.0806 788 443
  144.0802 492 276
  146.0592 1776 999
  148.0513 592 333
  148.1097 332 186
  160.0742 564 317
//

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