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MassBank Record: MSBNK-BAFG-CSL2311109539

Tolnaftate; LC-ESI-QTOF; MS2; 140 V

Mass Spectrum
Chemical Structure
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ACCESSION: MSBNK-BAFG-CSL2311109539
RECORD_TITLE: Tolnaftate; LC-ESI-QTOF; MS2; 140 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$NAME: Tolnaftate
CH$COMPOUND_CLASS: Fungicide; Pharmaceutical
CH$FORMULA: C19H17NOS
CH$EXACT_MASS: 307.1031
CH$SMILES: CC1=CC(=CC=C1)N(C)C(=S)OC2=CC3=CC=CC=C3C=C2
CH$IUPAC: InChI=1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3
CH$LINK: CAS 2398-96-1
CH$LINK: INCHIKEY FUSNMLFNXJSCDI-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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 15.53 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 308.1104
MS$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$SPLASH: splash10-0170-9000000000-0d5584392837f222bb3b
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  37.0065 0.9 91
  38.0153 0.8 81
  39.0228 3.9 397
  44.9784 0.5 50
  51.0227 3.4 346
  65.0389 9.8 999
  68.9803 0.7 71
  74.0152 1.2 122
  75.0224 1 101
  77.0383 4.1 417
  89.0381 1.2 122
  91.0539 2.9 295
  104.0474 0.5 50
  115.0519 0.7 71
  126.0486 0.6 61
//

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