ACCESSION: MSBNK-BAFG-CSL23111027769
RECORD_TITLE: 7-Amino-4-methylcoumarin; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0ufr-9300000000-c2cc0b95faf347f4c47c
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  38.016 0.4 11
  39.023 2.4 68
  40.0184 1.1 31
  41.0389 0.5 14
  42.0348 0.8 22
  50.015 1.5 43
  51.0231 16.3 467
  53.0388 1.5 43
  54.0341 0.6 17
  62.0151 0.4 11
  63.0228 2.5 71
  65.0389 5 143
  66.0463 2.8 80
  67.0401 0.5 14
  68.0139 1.8 51
  75.023 0.5 14
  77.0391 34.8 999
  78.0447 2.9 83
  79.0541 0.9 25
  80.0494 2 57
  89.0378 3 86
  90.0483 1 28
  91.0547 5.4 155
  92.0498 2.1 60
  93.0578 12.8 367
  94.0655 1.5 43
  101.0389 0.6 17
  102.0468 3.9 111
  103.055 8.8 252
  104.0497 15.5 444
  105.056 1.2 34
  115.0533 1.9 54
  117.058 2.5 71
  118.0654 4.1 117
  119.073 1.6 45
  120.0799 0.7 20
  130.0667 3.4 97
  133.0517 0.8 22
  146.0598 1 28
//