ACCESSION: MSBNK-BAFG-CSL2311109541
RECORD_TITLE: Tolnaftate; 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$NAME: Tolnaftate
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 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$SPLASH: splash10-00dl-5900000000-dfd4dd1c502eed43667a
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  44.9792 1.6 24
  65.0384 5.8 89
  77.0382 3.1 48
  79.0537 4.3 66
  91.0541 64.4 999
  92.0609 3.1 48
  93.0694 5.4 83
  103.0542 0.7 10
  104.0501 0.8 12
  107.0482 2.1 32
  115.0539 0.8 12
  118.064 1.3 20
  119.0603 1.2 18
  120.0808 58.6 909
  123.0259 22.6 350
  133.0532 1.8 27
  136.0213 1.2 18
  148.026 0.7 10
  148.076 7.6 117
  149.029 20.5 318
  152.0513 0.7 10
  159.0242 1 15
  164.0529 28.8 446
  165.0233 1.2 18
//