ACCESSION: MSBNK-BAFG-CSL2311109546
RECORD_TITLE: Tolnaftate; 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$NAME: Tolnaftate
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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$SPLASH: splash10-006x-9700000000-0f2b5ba778ba8748225c
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  44.9789 1.6 24
  65.0386 11.5 173
  77.0384 5.4 81
  79.0542 4.5 67
  91.0541 66.3 999
  92.0613 3.2 48
  93.0695 3.6 54
  103.0545 0.7 10
  104.0501 1.2 18
  105.0568 0.9 13
  106.077 0.8 12
  107.0504 1.1 16
  115.0534 1.1 16
  117.0576 1.3 19
  118.0645 1.3 19
  120.0807 25.5 384
  123.0256 13.9 209
  127.0529 0.9 13
  132.0439 0.7 10
  133.0539 1.2 18
  136.0224 1.1 16
  148.0208 1.2 18
  148.0759 2.6 39
  149.0291 15.1 227
  164.0529 10.6 159
//