ACCESSION: MSBNK-LCSB-LU115355
RECORD_TITLE: Tomelukast; 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 1153
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 4808
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4806
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Tomelukast
CH$NAME: 1-[2-hydroxy-3-propyl-4-[4-(2H-tetrazol-5-yl)butoxy]phenyl]ethanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H22N4O3
CH$EXACT_MASS: 318.1692
CH$SMILES: CCCC1=C(OCCCCC2=NN=NN2)C=CC(C(C)=O)=C1O
CH$IUPAC: InChI=1S/C16H22N4O3/c1-3-6-13-14(9-8-12(11(2)21)16(13)22)23-10-5-4-7-15-17-19-20-18-15/h8-9,22H,3-7,10H2,1-2H3,(H,17,18,19,20)
CH$LINK: CAS
88107-10-2
CH$LINK: CHEBI
75310
CH$LINK: KEGG
D02851
CH$LINK: PUBCHEM
CID:3969
CH$LINK: INCHIKEY
MWYHLEQJTQJHSS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3831
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 17.661 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 317.1618
MS$FOCUSED_ION: PRECURSOR_M/Z 317.1619
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 32183651.06641
MS$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$SPLASH: splash10-0ilc-0900000000-8970042986b9a04ab686
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0345 C3H5O- 1 57.0346 -0.86
59.0139 C2H3O2- 1 59.0139 0.19
65.0033 C4HO- 1 65.0033 0.56
65.0397 C5H5- 1 65.0397 0.07
67.019 C4H3O- 1 67.0189 0.5
79.0553 C6H7- 1 79.0553 -0.41
81.0347 C5H5O- 1 81.0346 1.51
83.0502 C5H7O- 1 83.0502 0.06
91.0554 C7H7- 1 91.0553 0.96
93.0346 C6H5O- 2 93.0346 -0.37
103.055 C8H7- 1 103.0553 -2.86
104.0268 C7H4O- 2 104.0268 0.32
105.0345 C7H5O- 2 105.0346 -0.77
105.0709 C8H9- 1 105.071 -0.85
106.0425 C7H6O- 2 106.0424 0.83
107.0503 C7H7O- 2 107.0502 0.42
107.0866 C8H11- 1 107.0866 0.05
108.0217 C6H4O2- 2 108.0217 0.24
109.0295 C6H5O2- 2 109.0295 -0.15
109.066 C7H9O- 2 109.0659 0.61
119.0501 C8H7O- 2 119.0502 -0.85
119.0868 C9H11- 1 119.0866 1.13
120.058 C8H8O- 2 120.0581 -0.49
121.0295 C7H5O2- 2 121.0295 0.11
122.0373 C7H6O2- 2 122.0373 -0.36
123.0453 C7H7O2- 2 123.0452 1.46
131.0503 C9H7O- 2 131.0502 0.61
131.0867 C10H11- 1 131.0866 0.67
133.0659 C9H9O- 2 133.0659 -0.03
135.0452 C8H7O2- 2 135.0452 0.09
136.0529 C8H8O2- 2 136.053 -0.45
146.0373 C9H6O2- 2 146.0373 -0.44
147.0817 C10H11O- 2 147.0815 1.39
149.0244 C8H5O3- 2 149.0244 -0.11
149.0971 C10H13O- 2 149.0972 -0.33
150.0323 C8H6O3- 2 150.0322 0.22
151.0764 C9H11O2- 2 151.0765 -0.23
152.0481 C8H8O3- 2 152.0479 1.15
163.0401 C9H7O3- 2 163.0401 0.03
164.0479 C9H8O3- 2 164.0479 0.13
165.092 C10H13O2- 2 165.0921 -0.37
175.0765 C11H11O2- 2 175.0765 0.23
177.0557 C10H9O3- 2 177.0557 -0.21
191.0716 C11H11O3- 3 191.0714 1.32
193.087 C11H13O3- 3 193.087 -0.17
195.0663 C8H9N3O3- 3 195.0649 6.87
196.0376 C10H4N4O- 2 196.0391 -7.25
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
57.0345 4609.2 3
59.0139 11083.6 8
65.0033 7208.7 5
65.0397 20548.4 15
67.019 47874.5 35
79.0553 7279.8 5
81.0347 35782.5 26
83.0502 233105.3 173
91.0554 21730.6 16
93.0346 6811.2 5
103.055 6255.7 4
104.0268 26193.4 19
105.0345 42914.4 31
105.0709 18035 13
106.0425 14232.1 10
107.0503 41974.4 31
107.0866 650354.7 483
108.0217 17315.2 12
109.0295 76905 57
109.066 5804.8 4
119.0501 25863.2 19
119.0868 13243.5 9
120.058 93753.3 69
121.0295 207373.7 154
122.0373 76249.6 56
123.0453 5577.9 4
131.0503 5752.6 4
131.0867 23793.1 17
133.0659 1239501.1 922
135.0452 240191.9 178
136.0529 671920.4 499
146.0373 74438.4 55
147.0817 23992 17
149.0244 132174.2 98
149.0971 500292.2 372
150.0323 19717.9 14
151.0764 1342895.5 999
152.0481 7807.4 5
163.0401 576753.5 429
164.0479 829553.1 617
165.092 16565.7 12
175.0765 159192.2 118
177.0557 282624.3 210
191.0716 55190.5 41
193.087 863864.2 642
195.0663 124406.4 92
196.0376 85443.6 63
//
