ACCESSION: MSBNK-LCSB-LU085006
RECORD_TITLE: Tolnaftate; LC-ESI-QFT; MS2; CE: 90; 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 10164
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10163
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 17791153.5
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$SPLASH: splash10-0006-9300000000-bb86041818a6e6a60389
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.2
  53.0386 C4H5+ 1 53.0386 0.11
  55.0178 C3H3O+ 1 55.0178 -0.57
  56.013 C2H2NO+ 1 56.0131 -1.38
  63.0228 C5H3+ 1 63.0229 -1.64
  65.0385 C5H5+ 1 65.0386 -0.68
  67.0542 C5H7+ 1 67.0542 -1.14
  77.0384 C6H5+ 1 77.0386 -1.69
  78.0463 C6H6+ 1 78.0464 -0.93
  79.0542 C6H7+ 1 79.0542 -0.57
  80.0494 C5H6N+ 1 80.0495 -0.47
  91.0542 C7H7+ 1 91.0542 -0.37
  92.0494 C6H6N+ 1 92.0495 -0.73
  92.062 C7H8+ 1 92.0621 -0.68
  93.0699 C7H9+ 1 93.0699 -0.24
  94.0413 C6H6O+ 1 94.0413 -0.21
  94.0652 C6H8N+ 1 94.0651 0.87
  95.0491 C6H7O+ 1 95.0491 -0.26
  103.0542 C8H7+ 1 103.0542 0.13
  104.0494 C7H6N+ 1 104.0495 -0.32
  105.0573 C7H7N+ 1 105.0573 -0.14
  106.0651 C7H8N+ 1 106.0651 -0.53
  107.0491 C7H7O+ 1 107.0491 -0.57
  108.0568 C7H8O+ 1 108.057 -1.16
  108.0807 C7H10N+ 1 108.0808 -0.44
  109.0648 C7H9O+ 1 109.0648 -0.07
  110.06 C6H8NO+ 1 110.06 -0.49
  111.0261 C6H7S+ 1 111.0263 -1.86
  115.0542 C9H7+ 1 115.0542 -0.47
  117.0573 C8H7N+ 1 117.0573 -0.16
  118.0651 C8H8N+ 1 118.0651 -0.25
  120.0807 C8H10N+ 1 120.0808 -0.31
  123.0263 C7H7S+ 1 123.0263 -0.38
  123.0801 C8H11O+ 1 123.0804 -2.65
  125.0421 C7H9S+ 1 125.0419 1.15
  128.0619 C10H8+ 1 128.0621 -0.97
  132.0445 C8H6NO+ 1 132.0444 0.73
  133.0521 C8H7NO+ 1 133.0522 -0.63
  136.0215 C7H6NS+ 1 136.0215 -0.06
  137.0291 C7H7NS+ 1 137.0294 -1.83
  148.0757 C9H10NO+ 1 148.0757 0.39
  149.0293 C8H7NS+ 1 149.0294 -0.17
  159.0262 C10H7S+ 1 159.0263 -0.42
  164.0526 C9H10NS+ 1 164.0528 -1.53
  165.0243 C8H7NOS+ 1 165.0243 0.3
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  53.0022 14844.1 2
  53.0386 87759.2 12
  55.0178 19619.7 2
  56.013 10396.4 1
  63.0228 32474.7 4
  65.0385 1722864.8 245
  67.0542 62806.5 8
  77.0384 34326.7 4
  78.0463 16160.6 2
  79.0542 368180.8 52
  80.0494 37972.1 5
  91.0542 7006884 999
  92.0494 36871.6 5
  92.062 533393.6 76
  93.0699 626357 89
  94.0413 19287.1 2
  94.0652 25223.1 3
  95.0491 298889.5 42
  103.0542 96629.9 13
  104.0494 147356.6 21
  105.0573 119651.9 17
  106.0651 12145.6 1
  107.0491 100918.9 14
  108.0568 15691.1 2
  108.0807 40477.6 5
  109.0648 619125.6 88
  110.06 18845.9 2
  111.0261 19959.6 2
  115.0542 162522.6 23
  117.0573 15862 2
  118.0651 156977.1 22
  120.0807 2545683.2 362
  123.0263 150890.8 21
  123.0801 10593.3 1
  125.0421 7126.1 1
  128.0619 11440 1
  132.0445 34005.8 4
  133.0521 153463.1 21
  136.0215 128069.1 18
  137.0291 9815.3 1
  148.0757 32900.9 4
  149.0293 126484.9 18
  159.0262 17721.2 2
  164.0526 16720 2
  165.0243 28802.3 4
//