ACCESSION: MSBNK-UFZ-UA006635
RECORD_TITLE: 4-methyl-7-aminocoumarin; LC-ESI-QFT; MS2; CE: 50%; R=35000; [M+Na]+
DATE: 2017.08.13
AUTHORS: Muschket M, Brack W, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 66

CH$NAME: 4-methyl-7-aminocoumarin
CH$NAME: 7-amino-4-methylcoumarin
CH$NAME: 7-amino-4-methylchromen-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₉NO₂
CH$EXACT_MASS: 175.063328528
CH$SMILES: Cc1cc(=O)oc2c1ccc(c2)N
CH$IUPAC: InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3
CH$LINK: CAS 26093-31-2
CH$LINK: CHEBI 51771
CH$LINK: KEGG C01386
CH$LINK: PUBCHEM CID:92249
CH$LINK: INCHIKEY GLNDAGDHSLMOKX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 83285
CH$LINK: COMPTOX DTXSID40885333

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Accucore PhenylHexyl 2.6um, 3x150mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 3.2 min, 5/95 at 21 min, 5/95 at 41 min, 90/10 at 50 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.892 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitril with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 176.0705
MS$FOCUSED_ION: PRECURSOR_M/Z 198.0525
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.5.0

PK$SPLASH: splash10-000i-0900000000-561898fa937dadf0ff0c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  110.0718 C5H8N3+ 1 110.0713 4.78
  138.0663 C6H8N3O+ 1 138.0662 1.03
  152.9974 C10HO2+ 1 152.9971 1.76
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  110.0718 7360.9 200
  138.0663 36592.1 999
  152.9974 716 19
//