ACCESSION: MSBNK-Eawag-EQ313102
RECORD_TITLE: Tolnaftate; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-0002-0900000000-b026e71179265a982a40
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0541 C7H7+ 1 91.0542 -1.06
  120.0808 C8H10N+ 1 120.0808 0.54
  148.0759 C9H10NO+ 1 148.0757 1.21
  164.053 C9H10NS+ 1 164.0528 0.93
  180.0479 C9H10NOS+ 1 180.0478 0.55
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  91.0541 311287.9 29
  120.0808 2997025.1 286
  148.0759 10436949.7 999
  164.053 4589127.6 439
  180.0479 1425397.5 136
//