ACCESSION: MSBNK-Athens_Univ-AU248206
RECORD_TITLE: 7-Amino-4-methylcoumarin; LC-ESI-QTOF; MS2; CE: Ramp 17.1-25.7 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 2482

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$EXACT_MASS: 175.0633285
CH$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$LINK: CHEMSPIDER 83285
CH$LINK: COMPTOX DTXSID40885333

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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 17.1-25.7 eV
AC$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 5.240 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$FOCUSED_ION: BASE_PEAK 307.1244
MS$FOCUSED_ION: PRECURSOR_M/Z 176.0706
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$SPLASH: splash10-004i-0900000000-df42c14bb5c98d21619c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0564 C8H7N+ 1 117.0573 -7.89
  120.08 C8H10N+ 1 120.0808 -6.88
  132.0808 C9H10N+ 1 132.0808 0.1
  176.0695 C10H10NO2+ 1 176.0706 -6.02
  177.0747 C9[13]CH10NO2+ 1 177.0745 1.34
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  117.0564 332 71
  120.08 780 168
  132.0808 320 69
  176.0695 4628 999
  177.0747 476 102
//