ACCESSION: MSBNK-Eawag-EQ313105
RECORD_TITLE: Tolnaftate; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-006x-9700000000-a217b6444068e1406235
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0387 C5H5+ 1 65.0386 1.13
  79.0542 C6H7+ 1 79.0542 0.3
  91.0543 C7H7+ 1 91.0542 0.7
  92.0621 C7H8+ 1 92.0621 0.42
  93.0698 C7H9+ 1 93.0699 -0.72
  109.0648 C7H9O+ 1 109.0648 0.45
  119.0604 C7H7N2+ 1 119.0604 0.13
  120.0808 C8H10N+ 1 120.0808 0.62
  123.0263 C7H7S+ 1 123.0263 0.26
  149.0295 C8H7NS+ 1 149.0294 0.66
  164.0527 C9H10NS+ 1 164.0528 -0.65
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  65.0387 3064870.4 384
  79.0542 939761.5 117
  91.0543 7971571.2 999
  92.0621 359762.4 45
  93.0698 819315.6 102
  109.0648 1932296.8 242
  119.0604 390387.2 48
  120.0808 5367406.1 672
  123.0263 1888935.1 236
  149.0295 994388.8 124
  164.0527 639545.2 80
//