ACCESSION: MSBNK-BAFG-CSL23111027771
RECORD_TITLE: 7-Amino-4-methylcoumarin; LC-ESI-QTOF; MS2; 80 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: 7-Amino-4-methylcoumarin
CH$FORMULA: C10H9NO2
CH$EXACT_MASS: 175.0633
CH$SMILES: CC1=CC(=O)OC2=C1C=CC(=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$LINK: INCHIKEY GLNDAGDHSLMOKX-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF X500R SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.107 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 176.0706
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0udi-9000000000-b8949417734b524fefb1
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  37.0073 0.7 33
  38.0153 1 47
  39.0229 5.1 243
  40.0182 0.6 28
  42.0338 0.8 38
  50.0154 5.8 277
  51.0232 20.9 999
  52.0307 1.1 52
  53.0381 1 47
  54.0341 0.8 38
  62.0152 1.6 76
  63.023 3.5 167
  65.0389 2.2 105
  66.047 1.2 57
  68.0137 0.4 19
  74.0152 1.6 76
  75.023 1 47
  76.0325 0.7 33
  77.0386 10.4 497
  78.0341 0.5 23
  78.0443 1.1 52
  80.0507 0.9 43
  89.0391 1.3 62
  91.0536 1.3 62
  92.0489 0.7 33
  93.0576 1.2 57
  102.0474 1.2 57
  103.0547 1 47
  104.0499 2.4 114
  116.047 0.4 19
  117.0587 0.8 38
  118.0655 0.6 28
//
