ACCESSION: MSBNK-LCSB-LU085002
RECORD_TITLE: Tolnaftate; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 850
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 10249
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10244
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Tolnaftate
CH$NAME: O-naphthalen-2-yl N-methyl-N-(3-methylphenyl)carbamothioate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₁₇NOS
CH$EXACT_MASS: 307.1031
CH$SMILES: CN(C(=S)OC1=CC2=CC=CC=C2C=C1)C1=CC=CC(C)=C1
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$LINK: CHEBI 9620
CH$LINK: KEGG D00381
CH$LINK: PUBCHEM CID:5510
CH$LINK: INCHIKEY FUSNMLFNXJSCDI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5309

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 19.422 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 308.1104
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 17942878.75
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 2.99.2

PK$SPLASH: splash10-0002-0900000000-9f41afec476ff0ac31b0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0539 C7H7+ 1 91.0542 -3.89
  107.0493 C7H7O+ 1 107.0491 1.28
  108.0808 C7H10N+ 1 108.0808 -0.02
  109.065 C7H9O+ 1 109.0648 1.47
  120.0808 C8H10N+ 1 120.0808 0.19
  121.0885 C8H11N+ 1 121.0886 -0.53
  123.0262 C7H7S+ 1 123.0263 -0.81
  133.0521 C8H7NO+ 1 133.0522 -0.97
  148.0756 C9H10NO+ 1 148.0757 -0.54
  152.0528 C8H10NS+ 1 152.0528 -0.02
  159.0262 C10H7S+ 1 159.0263 -0.33
  164.0528 C9H10NS+ 1 164.0528 -0.23
  165.024 C8H7NOS+ 1 165.0243 -1.64
  180.0477 C9H10NOS+ 1 180.0478 -0.18
  308.1104 C19H18NOS+ 1 308.1104 0.16
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  91.0539 69254.7 6
  107.0493 33216.8 2
  108.0808 11727.5 1
  109.065 16311 1
  120.0808 1324278.1 118
  121.0885 92111.6 8
  123.0262 40114.8 3
  133.0521 14873 1
  148.0756 11180439 999
  152.0528 77401.6 6
  159.0262 117884.3 10
  164.0528 988722.7 88
  165.024 28856 2
  180.0477 1918053.2 171
  308.1104 303465 27
//