ACCESSION: MSBNK-LCSB-LU115356
RECORD_TITLE: Tomelukast; 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 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 4323
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4321
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.659 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 30133388.32031
MS$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$SPLASH: splash10-03ei-1900000000-97170af60e443e33c0d0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0345 C3H5O- 1 57.0346 -0.68
59.0138 C2H3O2- 1 59.0139 -0.31
65.0398 C5H5- 1 65.0397 1.31
67.019 C4H3O- 1 67.0189 0.27
79.0552 C6H7- 1 79.0553 -1.27
81.0346 C5H5O- 1 81.0346 0.58
83.0503 C5H7O- 1 83.0502 0.2
91.0554 C7H7- 1 91.0553 0.72
93.0346 C6H5O- 2 93.0346 -0.09
95.0502 C6H7O- 2 95.0502 -0.49
104.0268 C7H4O- 2 104.0268 0.72
105.0346 C7H5O- 2 105.0346 0.14
105.071 C8H9- 1 105.071 -0.02
106.0427 C7H6O- 2 106.0424 2.27
107.0503 C7H7O- 2 107.0502 0.87
107.0867 C8H11- 1 107.0866 0.29
108.0218 C6H4O2- 2 108.0217 1.48
109.0294 C6H5O2- 2 109.0295 -0.64
109.0658 C7H9O- 2 109.0659 -1.14
119.0501 C8H7O- 2 119.0502 -1.04
119.0866 C9H11- 1 119.0866 -0.22
120.0581 C8H8O- 2 120.0581 0.22
121.0295 C7H5O2- 2 121.0295 0.27
122.0373 C7H6O2- 2 122.0373 0.01
123.0452 C7H7O2- 2 123.0452 -0.01
131.0866 C10H11- 1 131.0866 0.02
133.066 C9H9O- 2 133.0659 0.64
135.0452 C8H7O2- 2 135.0452 0.68
136.053 C8H8O2- 2 136.053 0.28
146.0374 C9H6O2- 2 146.0373 0.76
147.0817 C10H11O- 2 147.0815 0.84
149.0245 C8H5O3- 2 149.0244 0.69
149.0972 C10H13O- 2 149.0972 -0.04
150.0328 C8H6O3- 3 150.0322 3.55
151.0766 C9H11O2- 2 151.0765 0.76
163.0402 C9H7O3- 2 163.0401 0.95
164.0481 C9H8O3- 2 164.0479 0.97
165.0924 C10H13O2- 2 165.0921 2.05
167.035 C9H3N4- 2 167.0363 -7.74
175.0763 C11H11O2- 2 175.0765 -0.69
177.056 C10H9O3- 3 177.0557 1.4
178.0274 C10H2N4- 3 178.0285 -6.13
191.0714 C11H11O3- 3 191.0714 0.38
193.0873 C11H13O3- 3 193.087 1.22
195.0663 C8H9N3O3- 3 195.0649 6.85
196.038 C10H4N4O- 2 196.0391 -5.3
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
57.0345 11943.3 16
59.0138 15217.1 20
65.0398 20713 28
67.019 60049.1 82
79.0552 8945.5 12
81.0346 71711.4 98
83.0503 295071.7 406
91.0554 36494 50
93.0346 25623.2 35
95.0502 11820.1 16
104.0268 87735.1 121
105.0346 143005.4 197
105.071 29050.7 40
106.0427 6370.9 8
107.0503 23710.8 32
107.0867 336465.1 464
108.0218 15622.2 21
109.0294 59817.7 82
109.0658 8638.9 11
119.0501 23347.6 32
119.0866 13821.9 19
120.0581 59012.4 81
121.0295 252955.4 348
122.0373 90022.5 124
123.0452 5180.6 7
131.0866 16502.3 22
133.066 543738.1 749
135.0452 324778.7 447
136.053 486673.7 671
146.0374 33066 45
147.0817 16476.1 22
149.0245 156968.1 216
149.0972 132090.4 182
150.0328 6756.7 9
151.0766 382062.1 526
163.0402 724270.8 999
164.0481 300340.6 414
165.0924 8833.4 12
167.035 35322.3 48
175.0763 37081.5 51
177.056 63480.1 87
178.0274 13875 19
191.0714 15490.3 21
193.0873 118912.7 164
195.0663 28635.4 39
196.038 33604.8 46
//
