ACCESSION: MSBNK-LCSB-LU043202
RECORD_TITLE: 7-Diethylamino-4-methylcoumarin; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 432
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9251
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9250
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 7-Diethylamino-4-methylcoumarin
CH$NAME: 7-(diethylamino)-4-methylchromen-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₇NO₂
CH$EXACT_MASS: 231.1259
CH$SMILES: CCN(CC)C1=CC=C2C(C)=CC(=O)OC2=C1
CH$IUPAC: InChI=1S/C14H17NO2/c1-4-15(5-2)11-6-7-12-10(3)8-14(16)17-13(12)9-11/h6-9H,4-5H2,1-3H3
CH$LINK: CAS 91-44-1
CH$LINK: CHEBI 51938
CH$LINK: PUBCHEM CID:7050
CH$LINK: INCHIKEY AFYCEAFSNDLKSX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6783

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.638 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 232.1332
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 40766142.5
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2

PK$SPLASH: splash10-001i-0090000000-73c3709979ba68a41b5f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  96.0443 C5H6NO+ 1 96.0444 -1.19
  175.063 C10H9NO2+ 1 175.0628 1.24
  175.0993 C11H13NO+ 1 175.0992 0.5
  176.071 C10H10NO2+ 1 176.0706 2.21
  176.107 C11H14NO+ 1 176.107 -0.18
  188.0705 C11H10NO2+ 1 188.0706 -0.8
  188.1432 C13H18N+ 1 188.1434 -0.81
  202.0867 C12H12NO2+ 1 202.0863 2.45
  203.0942 C12H13NO2+ 1 203.0941 0.43
  204.102 C12H14NO2+ 1 204.1019 0.23
  232.1332 C14H18NO2+ 1 232.1332 -0.09
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  96.0443 39344.9 1
  175.063 28480.8 1
  175.0993 57572.9 2
  176.071 60691.9 2
  176.107 38285.2 1
  188.0705 316224.9 12
  188.1432 39406.2 1
  202.0867 94837.7 3
  203.0942 6451112.5 261
  204.102 3494609.2 141
  232.1332 24668818 999
//