ACCESSION: MSBNK-LCSB-LU085004
RECORD_TITLE: Tolnaftate; LC-ESI-QFT; MS2; CE: 60; 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 10208
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10207
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 23227979.25
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$SPLASH: splash10-00di-2900000000-0a98af2c90de34b1d381
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.26
  55.0178 C3H3O+ 1 55.0178 -0.57
  65.0385 C5H5+ 1 65.0386 -0.8
  67.0542 C5H7+ 1 67.0542 -0.79
  77.0386 C6H5+ 1 77.0386 0.09
  79.0542 C6H7+ 1 79.0542 -0.57
  80.0494 C5H6N+ 1 80.0495 -0.47
  91.0542 C7H7+ 1 91.0542 -0.2
  92.062 C7H8+ 1 92.0621 -0.51
  93.0699 C7H9+ 1 93.0699 0.08
  94.0652 C6H8N+ 1 94.0651 1.03
  95.0491 C6H7O+ 1 95.0491 -0.5
  103.0543 C8H7+ 1 103.0542 0.79
  104.0495 C7H6N+ 1 104.0495 0.7
  105.0574 C7H7N+ 1 105.0573 1.24
  106.0653 C7H8N+ 1 106.0651 1.41
  106.0778 C8H10+ 1 106.0777 1.17
  107.0491 C7H7O+ 1 107.0491 -0.22
  108.057 C7H8O+ 1 108.057 0.53
  108.0808 C7H10N+ 1 108.0808 -0.16
  109.0648 C7H9O+ 1 109.0648 -0.07
  111.0262 C6H7S+ 1 111.0263 -0.9
  115.0542 C9H7+ 1 115.0542 -0.47
  118.0652 C8H8N+ 1 118.0651 0.46
  120.0807 C8H10N+ 1 120.0808 -0.38
  121.0883 C8H11N+ 1 121.0886 -2.3
  123.0262 C7H7S+ 1 123.0263 -0.5
  125.0419 C7H9S+ 1 125.0419 -0.5
  128.0618 C10H8+ 1 128.0621 -2.28
  133.0522 C8H7NO+ 1 133.0522 -0.4
  136.0217 C7H6NS+ 1 136.0215 1.39
  148.0756 C9H10NO+ 1 148.0757 -0.64
  149.0293 C8H7NS+ 1 149.0294 -0.17
  152.0528 C8H10NS+ 1 152.0528 -0.22
  159.0262 C10H7S+ 1 159.0263 -0.52
  164.0527 C9H10NS+ 1 164.0528 -0.6
  165.0242 C8H7NOS+ 1 165.0243 -0.34
  180.0477 C9H10NOS+ 1 180.0478 -0.35
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  53.0386 20740.6 2
  55.0178 17565.7 2
  65.0385 203316.5 24
  67.0542 62138.1 7
  77.0386 8834.6 1
  79.0542 182772.7 22
  80.0494 12499.2 1
  91.0542 1861567.9 225
  92.062 141764.6 17
  93.0699 392266.9 47
  94.0652 12063.5 1
  95.0491 66936.2 8
  103.0543 39084.1 4
  104.0495 10961.5 1
  105.0574 31326.8 3
  106.0653 10774.1 1
  106.0778 14704.9 1
  107.0491 330655.8 40
  108.057 13679.4 1
  108.0808 98921.7 11
  109.0648 854639.4 103
  111.0262 37579.8 4
  115.0542 44557.8 5
  118.0652 85237.2 10
  120.0807 8246459.5 999
  121.0883 36555.8 4
  123.0262 364775.3 44
  125.0419 29491.3 3
  128.0618 8755.5 1
  133.0522 150106.1 18
  136.0217 21978.9 2
  148.0756 1846242 223
  149.0293 146275.4 17
  152.0528 72506.3 8
  159.0262 78251.4 9
  164.0527 328705.3 39
  165.0242 131192.1 15
  180.0477 98470.4 11
//