ACCESSION: MSBNK-Eawag-EQ313104
RECORD_TITLE: Tolnaftate; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3131

CH$NAME: Tolnaftate
CH$NAME: Carbamothioic acid, methyl(3-methylphenyl)-, O-2-naphthalenyl ester
CH$NAME: N-methyl-N-(3-methylphenyl)carbamothioic acid O-(2-naphthalenyl) ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₁₇NOS
CH$EXACT_MASS: 307.10309
CH$SMILES: S=C(Oc2ccc1c(cccc1)c2)N(c3cc(ccc3)C)C
CH$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: HMDB HMDB05005
CH$LINK: KEGG D00381
CH$LINK: PUBCHEM CID:5510
CH$LINK: INCHIKEY FUSNMLFNXJSCDI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5309
CH$LINK: COMPTOX DTXSID3042477

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 308.1106
MS$FOCUSED_ION: PRECURSOR_M/Z 308.1104
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-00di-3900000000-d0563822804c2844660b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0387 C5H5+ 1 65.0386 1.59
  79.0543 C6H7+ 1 79.0542 0.8
  91.0543 C7H7+ 1 91.0542 0.59
  93.07 C7H9+ 1 93.0699 1.22
  109.0649 C7H9O+ 1 109.0648 0.72
  119.0603 C7H7N2+ 1 119.0604 -0.54
  120.0808 C8H10N+ 1 120.0808 0.45
  123.0262 C7H7S+ 1 123.0263 -0.55
  148.0756 C9H10NO+ 1 148.0757 -0.41
  149.0295 C8H7NS+ 1 149.0294 0.86
  164.0531 C9H10NS+ 1 164.0528 1.73
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  65.0387 1105137.9 170
  79.0543 255155.9 39
  91.0543 3224145.2 497
  93.07 249162.3 38
  107.0491 197847.3762 30
  109.0649 1231773.2 190
  119.0603 299333.9 46
  120.0808 6468081 999
  123.0262 1831106.1 282
  148.0756 1521317.1 234
  149.0295 296736.6 45
  164.0531 1887458.3 291
//