MassBank Record: SM884001



 7-Amino-4-methylcoumarin; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM884001
RECORD_TITLE: 7-Amino-4-methylcoumarin; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8840

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$EXACT_MASS: 175.06333 CH$SMILES: CC1=CC(=O)OC2=CC(N)=CC=C12 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$LINK: CHEMSPIDER 83285
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 7.003 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 134.0711 MS$FOCUSED_ION: PRECURSOR_M/Z 176.0706 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-004i-0900000000-9498ceb31167ba961666 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 68.0133 C3H2NO+ 1 68.0131 2.41 79.0543 C6H7+ 1 79.0542 0.63 91.0543 C7H7+ 1 91.0542 0.33 93.0573 C6H7N+ 1 93.0573 0.16 93.0698 C7H9+ 1 93.0699 -0.78 103.0542 C8H7+ 1 103.0542 -0.32 105.0699 C8H9+ 1 105.0699 0.12 109.0647 C7H9O+ 1 109.0648 -0.49 115.0542 C9H7+ 1 115.0542 0.01 117.0573 C8H7N+ 1 117.0573 0.11 118.0652 C8H8N+ 1 118.0651 0.63 120.0808 C8H10N+ 1 120.0808 0.12 130.0651 C9H8N+ 1 130.0651 -0.19 131.0492 C9H7O+ 1 131.0491 0.55 131.0729 C9H9N+ 1 131.073 -0.08 132.0808 C9H10N+ 1 132.0808 0.03 133.0523 C8H7NO+ 1 133.0522 0.3 133.0649 C9H9O+ 1 133.0648 0.51 134.0601 C8H8NO+ 1 134.06 0.18 143.0607 C9H7N2+ 1 143.0604 2.12 148.0757 C9H10NO+ 1 148.0757 -0.24 176.0706 C10H10NO2+ 1 176.0706 0.09 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 68.0133 766781.9 1 79.0543 684475.6 1 91.0543 1313512 2 93.0573 484958.2 1 93.0698 734134.2 1 103.0542 4709790.5 9 105.0699 4663552.5 9 109.0647 652272.8 1 115.0542 9748562 20 117.0573 21936710 45 118.0652 582035.9 1 120.0808 41389352 86 130.0651 5115348 10 131.0492 1797069.5 3 131.0729 4135492.8 8 132.0808 12681677 26 133.0523 2224461 4 133.0649 1535973.9 3 134.0601 817806 1 143.0607 682887.6 1 148.0757 8032350 16 176.0706 478165248 999 //