ACCESSION: MSBNK-BAFG-CSL23111027772
RECORD_TITLE: 7-Amino-4-methylcoumarin; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0v6r-2900000000-a1dc52c1fad813096b39
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  39.0233 1.1 26
  40.0179 0.5 12
  42.0343 1.3 31
  51.0237 2 48
  54.0334 0.5 12
  63.0225 0.4 9
  65.0386 1.8 43
  66.0476 0.7 16
  67.0188 1.4 33
  68.0134 4.8 115
  77.0388 20.1 485
  78.0458 0.5 12
  79.0546 2.3 55
  80.0501 0.9 21
  81.0699 0.9 21
  89.0385 1.8 43
  90.047 0.6 14
  91.0547 7.1 171
  92.0518 1.5 36
  93.0592 12.4 299
  94.0665 3.4 82
  102.0464 3.3 79
  103.0546 41.4 999
  104.0497 10.8 260
  105.0622 6.8 164
  106.0655 2.6 62
  107.05 0.7 16
  109.0651 2.3 55
  110.0595 1 24
  115.0548 12.4 299
  117.0574 15.8 381
  118.0658 7.5 180
  119.0735 5.5 132
  120.0814 38.2 921
  121.0624 0.6 14
  130.0658 10.4 250
  131.0498 2.5 60
  131.0741 3.4 82
  132.081 2 48
  133.0526 8.8 212
  134.0613 0.9 21
  146.0631 1.6 38
  147.0667 0.6 14
  148.0756 3.2 77
  159.0457 0.7 16
  176.0711 21.7 523
//