ACCESSION: MSBNK-LCSB-LU115354
RECORD_TITLE: Tomelukast; 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 1153
COMMENT: DATASET 20200303_ENTACT_RP_MIX499
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4333
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4329
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.659 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 39388874.17773
MS$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$SPLASH: splash10-0f6x-0900000000-a4e765ceab59b7646cfd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0137 C2H3O2- 1 59.0139 -2.57
65.0397 C5H5- 1 65.0397 0.37
67.019 C4H3O- 1 67.0189 0.27
81.0346 C5H5O- 1 81.0346 -0.08
83.0502 C5H7O- 1 83.0502 0.11
91.0554 C7H7- 1 91.0553 0.38
105.0344 C7H5O- 2 105.0346 -1.39
105.071 C8H9- 1 105.071 0.71
106.0424 C7H6O- 2 106.0424 -0.03
107.0503 C7H7O- 2 107.0502 0.79
107.0866 C8H11- 1 107.0866 0.22
108.0216 C6H4O2- 2 108.0217 -0.71
109.0294 C6H5O2- 2 109.0295 -0.92
119.0503 C8H7O- 2 119.0502 0.49
119.0866 C9H11- 1 119.0866 0.04
120.0581 C8H8O- 2 120.0581 0.09
121.0295 C7H5O2- 2 121.0295 -0.04
122.0373 C7H6O2- 2 122.0373 0.07
131.0865 C10H11- 1 131.0866 -0.57
133.066 C9H9O- 2 133.0659 0.53
135.0452 C8H7O2- 2 135.0452 0.57
136.053 C8H8O2- 2 136.053 0.39
146.0374 C9H6O2- 2 146.0373 0.34
147.0815 C10H11O- 2 147.0815 -0.1
149.0973 C10H13O- 2 149.0972 0.67
150.0323 C8H6O3- 2 150.0322 0.6
151.0766 C9H11O2- 2 151.0765 0.65
152.0481 C8H8O3- 2 152.0479 1.12
163.0402 C9H7O3- 2 163.0401 1.04
164.0481 C9H8O3- 2 164.0479 1.06
165.0922 C10H13O2- 2 165.0921 0.57
175.0766 C11H11O2- 2 175.0765 0.79
177.0559 C10H9O3- 3 177.0557 0.8
178.0272 C10H2N4- 3 178.0285 -7.24
191.0715 C11H11O3- 3 191.0714 0.94
193.0872 C11H13O3- 3 193.087 0.74
195.0664 C11H7N4- 3 195.0676 -6.18
196.0378 C10H4N4O- 2 196.0391 -6.39
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
59.0137 5223.7 1
65.0397 9842.5 2
67.019 12605.8 3
81.0346 7185.6 1
83.0502 67139.9 17
91.0554 11062.3 2
105.0344 4631.5 1
105.071 8425.8 2
106.0424 4716.4 1
107.0503 28818 7
107.0866 423343.1 108
108.0216 9666.1 2
109.0294 50913.4 13
119.0503 10989.2 2
119.0866 6134.7 1
120.0581 56439.8 14
121.0295 88967.2 22
122.0373 22990 5
131.0865 8680.3 2
133.066 1073854.5 274
135.0452 83025.7 21
136.053 268473.9 68
146.0374 36360.5 9
147.0815 15236.9 3
149.0973 771654.1 197
150.0323 10815.1 2
151.0766 2048469.1 523
152.0481 10973.4 2
163.0402 342962.1 87
164.0481 951915.8 243
165.0922 11286.9 2
175.0766 247789.3 63
177.0559 545095.9 139
178.0272 11213.3 2
191.0715 47420.9 12
193.0872 3909746.8 999
195.0664 271789.8 69
196.0378 110669.6 28
//
