ACCESSION: MSBNK-Eawag-EQ313106
RECORD_TITLE: Tolnaftate; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-00kf-9200000000-dc89d8219d5ce2567f3c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.98
  79.0543 C6H7+ 1 79.0542 1.43
  91.0543 C7H7+ 1 91.0542 0.81
  92.0623 C7H8+ 1 92.0621 2.15
  93.07 C7H9+ 1 93.0699 0.79
  109.065 C7H9O+ 1 109.0648 2.1
  119.0602 C7H7N2+ 1 119.0604 -1.47
  120.0809 C8H10N+ 1 120.0808 0.7
  123.0264 C7H7S+ 1 123.0263 1.16
  149.0296 C8H7NS+ 1 149.0294 1.53
  164.0529 C9H10NS+ 1 164.0528 0.57
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  65.0386 7160060.1 654
  79.0543 979045.9 89
  91.0543 10932378.8 999
  92.0623 752143 68
  93.07 798850.9 72
  95.0492 213396.4695 19
  109.065 1280630.8 117
  119.0602 302190.2 27
  120.0809 2187130.1 199
  123.0264 882694.1 80
  149.0296 237625.4 21
  164.0529 263747.7 24
//