ACCESSION: MSBNK-BAFG-CSL23111027768
RECORD_TITLE: 7-Amino-4-methylcoumarin; LC-ESI-QTOF; MS2; 50 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$NAME: 7-Amino-4-methylcoumarin
CH$COMPOUND_CLASS:
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0ufr-8900000000-6fc7d2294d5412c97862
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  39.0229 2.2 46
  40.0184 0.8 16
  42.0337 1.1 23
  51.0231 6.9 145
  53.039 0.7 14
  54.0343 0.7 14
  63.0231 1.2 25
  65.0393 3.9 82
  66.0457 1.3 27
  68.0131 2.5 52
  77.0388 47.4 999
  78.0462 2.3 48
  79.0541 1.9 40
  80.0501 2.4 50
  89.0386 3 63
  90.0458 1.5 31
  91.0542 7.3 153
  92.0492 1.8 37
  93.0577 17.2 362
  94.0397 0.6 12
  94.0657 3.4 71
  101.0398 0.8 16
  102.0465 5.7 120
  103.0548 30 632
  104.0497 22.3 469
  105.057 3.8 80
  106.0662 1.5 31
  109.0515 0.6 12
  115.0547 4.9 103
  117.058 6.3 132
  118.0653 8.9 187
  119.0734 5.3 111
  120.0804 5.5 115
  130.0655 8.9 187
  131.0499 0.6 12
  131.0746 0.6 12
  133.0524 3.3 69
  146.0603 2 42
//