ACCESSION: MSBNK-LCSB-LU085005
RECORD_TITLE: Tolnaftate; LC-ESI-QFT; MS2; CE: 75; 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 10182
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10181
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 19103736
MS$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$SPLASH: splash10-00dl-7900000000-e100dca52980333f31cc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 1.35
53.0386 C4H5+ 1 53.0386 0.83
55.0179 C3H3O+ 1 55.0178 0.27
56.0131 C2H2NO+ 1 56.0131 0.73
63.0228 C5H3+ 1 63.0229 -1.88
65.0385 C5H5+ 1 65.0386 -0.45
67.0542 C5H7+ 1 67.0542 -1.02
77.0386 C6H5+ 1 77.0386 -0.31
79.0542 C6H7+ 1 79.0542 -0.18
80.0495 C5H6N+ 1 80.0495 0.11
89.0385 C7H5+ 1 89.0386 -0.33
91.0542 C7H7+ 1 91.0542 0.05
92.0494 C6H6N+ 1 92.0495 -0.98
92.062 C7H8+ 1 92.0621 -0.1
93.0699 C7H9+ 1 93.0699 0.17
94.0415 C6H6O+ 1 94.0413 2.23
94.065 C6H8N+ 1 94.0651 -0.83
95.0491 C6H7O+ 1 95.0491 -0.02
103.0542 C8H7+ 1 103.0542 0.05
104.0495 C7H6N+ 1 104.0495 0.19
105.0574 C7H7N+ 1 105.0573 0.81
105.0699 C8H9+ 1 105.0699 0.05
106.065 C7H8N+ 1 106.0651 -0.89
106.0778 C8H10+ 1 106.0777 0.52
107.0491 C7H7O+ 1 107.0491 -0.15
108.0572 C7H8O+ 1 108.057 1.87
108.0808 C7H10N+ 1 108.0808 -0.02
109.0648 C7H9O+ 1 109.0648 0.21
110.0601 C6H8NO+ 1 110.06 0.62
111.0263 C6H7S+ 1 111.0263 -0.35
115.0542 C9H7+ 1 115.0542 0
117.0573 C8H7N+ 1 117.0573 0.23
118.0652 C8H8N+ 1 118.0651 0.46
120.0808 C8H10N+ 1 120.0808 -0.06
121.0885 C8H11N+ 1 121.0886 -0.53
123.0263 C7H7S+ 1 123.0263 -0.19
123.0802 C8H11O+ 1 123.0804 -1.6
125.0418 C7H9S+ 1 125.0419 -1.23
128.062 C10H8+ 1 128.0621 -0.01
132.0445 C8H6NO+ 1 132.0444 0.73
133.0522 C8H7NO+ 1 133.0522 -0.05
136.0216 C7H6NS+ 1 136.0215 0.27
137.0294 C7H7NS+ 1 137.0294 -0.16
148.0756 C9H10NO+ 1 148.0757 -0.33
149.0294 C8H7NS+ 1 149.0294 0.34
152.0529 C8H10NS+ 1 152.0528 0.08
159.0263 C10H7S+ 1 159.0263 0.25
164.0528 C9H10NS+ 1 164.0528 -0.32
165.0242 C8H7NOS+ 1 165.0243 -0.34
180.0477 C9H10NOS+ 1 180.0478 -0.09
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
53.0023 6652.7 1
53.0386 51322 9
55.0179 21390 4
56.0131 8358.3 1
63.0228 8773.4 1
65.0385 657507.1 124
67.0542 67397.3 12
77.0386 19159.5 3
79.0542 313795 59
80.0495 26161.6 4
89.0385 6618.2 1
91.0542 4491939 852
92.0494 28388.6 5
92.062 348179.3 66
93.0699 661089.9 125
94.0415 8420.8 1
94.065 19441.8 3
95.0491 153177.1 29
103.0542 75824.5 14
104.0495 54289 10
105.0574 72663 13
105.0699 11010.3 2
106.065 17290.6 3
106.0778 11201.4 2
107.0491 232821.2 44
108.0572 19719.1 3
108.0808 82166.2 15
109.0648 870011.8 165
110.0601 11244.3 2
111.0263 40318.2 7
115.0542 100711.6 19
117.0573 6818.6 1
118.0652 141769.6 26
120.0808 5262545 999
121.0885 13278.5 2
123.0263 260187.5 49
123.0802 16344.4 3
125.0418 20720.1 3
128.062 8776.4 1
132.0445 12663.6 2
133.0522 186863.1 35
136.0216 70861.2 13
137.0294 12304.5 2
148.0756 276039.4 52
149.0294 163098 30
152.0529 23872.4 4
159.0263 33588.4 6
164.0528 92691.6 17
165.0242 71895.7 13
180.0477 12915.4 2
//
