ACCESSION: MSBNK-LCSB-LU085003
RECORD_TITLE: Tolnaftate; LC-ESI-QFT; MS2; CE: 45; 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 10225
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10224
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 20920499.25
MS$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$SPLASH: splash10-006t-0900000000-24d6c1aff092807aa1c0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0179 C3H3O+ 1 55.0178 1.24
65.0385 C5H5+ 1 65.0386 -1.04
67.0543 C5H7+ 1 67.0542 0.46
79.0542 C6H7+ 1 79.0542 -0.37
91.0542 C7H7+ 1 91.0542 -0.03
92.062 C7H8+ 1 92.0621 -0.84
93.07 C7H9+ 1 93.0699 0.82
95.0492 C6H7O+ 1 95.0491 0.14
103.0544 C8H7+ 1 103.0542 1.61
106.0778 C8H10+ 1 106.0777 0.6
107.0492 C7H7O+ 1 107.0491 0.42
108.0808 C7H10N+ 1 108.0808 0.27
109.0649 C7H9O+ 1 109.0648 0.56
111.0264 C6H7S+ 1 111.0263 0.88
118.0651 C8H8N+ 1 118.0651 0
120.0808 C8H10N+ 1 120.0808 0.45
121.0885 C8H11N+ 1 121.0886 -0.91
123.0263 C7H7S+ 1 123.0263 0.18
125.0421 C7H9S+ 1 125.0419 1.27
133.0521 C8H7NO+ 1 133.0522 -0.51
137.0297 C7H7NS+ 1 137.0294 2.07
148.0757 C9H10NO+ 1 148.0757 -0.02
149.0294 C8H7NS+ 1 149.0294 0.03
152.0529 C8H10NS+ 1 152.0528 0.38
159.0264 C10H7S+ 1 159.0263 0.34
164.0529 C9H10NS+ 1 164.0528 0.15
165.0243 C8H7NOS+ 1 165.0243 0.3
180.0478 C9H10NOS+ 1 180.0478 0.16
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
55.0179 8531.4 1
65.0385 59375.3 8
67.0543 19610.6 2
79.0542 35995.3 5
91.0542 385819.8 57
92.062 19902.1 2
93.07 90003.9 13
95.0492 16173.6 2
103.0544 12571.4 1
106.0778 8152.6 1
107.0492 244658.1 36
108.0808 61813.1 9
109.0649 322818.2 48
111.0264 12806.6 1
118.0651 21763.4 3
120.0808 6295837.5 937
121.0885 51078.9 7
123.0263 224911.6 33
125.0421 17540.8 2
133.0521 55496.2 8
137.0297 7088.1 1
148.0757 6706540 999
149.0294 57648.3 8
152.0529 142098.8 21
159.0264 115970.7 17
164.0529 791463.2 117
165.0243 113034.5 16
180.0478 560569.4 83
//
