ACCESSION: MSBNK-Athens_Univ-AU248202
RECORD_TITLE: 7-Amino-4-methylcoumarin; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.04.05
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 5.286 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$FOCUSED_ION: BASE_PEAK 176.0702
MS$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$SPLASH: splash10-004i-0900000000-de0f6fce026dae3cc885
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0538 C9H7+ 1 115.0542 -3.72
  117.0567 C8H7N+ 1 117.0573 -4.87
  120.0802 C8H10N+ 1 120.0808 -4.4
  121.0832 C7[13]CH10N+ 1 121.0847 -12.22
  130.0644 C9H8N+ 1 130.0651 -5.55
  131.0492 C9H7O+ 1 131.0491 0.45
  131.0718 C9H9N+ 1 131.073 -8.89
  132.08 C9H10N+ 1 132.0808 -5.86
  133.0514 C8H7NO+ 1 133.0522 -6.19
  133.0839 C8[13]CH10N+ 1 133.0847 -5.96
  134.0589 C8H8NO+ 1 134.06 -8.39
  148.0747 C9H10NO+ 1 148.0757 -6.61
  149.078 C8[13]CH10NO+ 1 149.0796 -10.68
  176.0701 C10H10NO2+ 1 176.0706 -3.1
  177.0732 C9[13]CH10NO2+ 1 177.0745 -7.31
  178.0763 C8[13]C2H10NO2+ 1 178.0779 -8.61
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  115.0538 9632 23
  117.0567 16180 40
  120.0802 55368 137
  121.0832 4088 10
  130.0644 10560 26
  131.0492 4212 10
  131.0718 8332 20
  132.08 19224 47
  133.0514 8548 21
  133.0839 2132 5
  134.0589 2500 6
  148.0747 19868 49
  149.078 2104 5
  176.0701 403688 999
  177.0732 35460 87
  178.0763 3276 8
//