ACCESSION: MSBNK-LCSB-LU115306
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_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9235
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9230
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 17.693 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 319.1765
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9931378
MS$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$SPLASH: splash10-0a4i-9500000000-1cc3bcfe88f5f4d0cbfb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 1.05
53.0386 C4H5+ 1 53.0386 1.04
54.0339 C3H4N+ 1 54.0338 0.86
55.0291 C2H3N2+ 1 55.0291 0.84
55.0543 C4H7+ 1 55.0542 0.74
56.0495 C3H6N+ 1 56.0495 0.17
57.0448 C2H5N2+ 1 57.0447 1.04
57.0574 C3H7N+ 1 57.0573 1.53
58.0651 C3H8N+ 1 58.0651 0.4
65.0386 C5H5+ 1 65.0386 -0.19
67.0542 C5H7+ 1 67.0542 -0.08
68.0495 C4H6N+ 1 68.0495 -0.2
69.0447 C3H5N2+ 1 69.0447 0.02
70.0651 C4H8N+ 1 70.0651 -0.28
77.0386 C6H5+ 1 77.0386 0.41
79.0543 C6H7+ 1 79.0542 0.3
80.0495 C5H6N+ 1 80.0495 0.41
81.0574 C5H7N+ 1 81.0573 1.57
81.0699 C6H9+ 1 81.0699 0.13
82.0526 C4H6N2+ 1 82.0525 0.36
82.0652 C5H8N+ 1 82.0651 0.51
83.0489 C5H7O+ 2 83.0491 -2.5
83.0605 C4H7N2+ 1 83.0604 1.14
89.0386 C7H5+ 1 89.0386 0.64
91.0543 C7H7+ 1 91.0542 0.75
93.0336 C6H5O+ 1 93.0335 1.53
93.07 C7H9+ 1 93.0699 1.11
95.0491 C6H7O+ 2 95.0491 -0.06
97.0762 C5H9N2+ 1 97.076 1.38
99.0918 C5H11N2+ 1 99.0917 1.73
103.0543 C8H7+ 1 103.0542 0.85
104.0496 C7H6N+ 1 104.0495 0.9
105.0337 C7H5O+ 2 105.0335 2.01
105.0449 C6H5N2+ 1 105.0447 1.4
105.0699 C8H9+ 1 105.0699 -0.03
107.0492 C7H7O+ 2 107.0491 0.7
109.0649 C7H9O+ 2 109.0648 1.18
111.044 C6H7O2+ 2 111.0441 -0.07
115.0544 C9H7+ 1 115.0542 1.37
116.0494 C8H6N+ 1 116.0495 -0.36
116.0622 C9H8+ 1 116.0621 1.06
117.0699 C9H9+ 1 117.0699 0.37
119.0492 C8H7O+ 2 119.0491 0.63
121.065 C8H9O+ 2 121.0648 1.45
123.0442 C7H7O2+ 2 123.0441 0.94
125.0823 C5H9N4+ 2 125.0822 0.69
128.0496 C9H6N+ 1 128.0495 1.03
128.0622 C10H8+ 1 128.0621 1.48
129.0447 C8H5N2+ 1 129.0447 -0.47
129.07 C10H9+ 1 129.0699 0.79
130.0651 C9H8N+ 1 130.0651 0.12
131.0492 C9H7O+ 2 131.0491 0.19
132.0447 C8H6NO+ 2 132.0444 2.43
133.0648 C9H9O+ 2 133.0648 0
134.0359 C8H6O2+ 2 134.0362 -2.3
134.0602 C8H8NO+ 2 134.06 1.18
135.044 C8H7O2+ 2 135.0441 -0.46
137.0601 C8H9O2+ 2 137.0597 2.82
144.0446 C9H6NO+ 2 144.0444 1.38
145.0649 C10H9O+ 2 145.0648 0.74
147.0441 C9H7O2+ 2 147.0441 0.31
147.0807 C10H11O+ 2 147.0804 1.91
148.0392 C8H6NO2+ 2 148.0393 -0.38
149.0595 C9H9O2+ 2 149.0597 -1.2
156.0443 C10H6NO+ 2 156.0444 -0.28
159.0444 C10H7O2+ 2 159.0441 2.12
160.052 C10H8O2+ 2 160.0519 0.88
161.0598 C10H9O2+ 2 161.0597 0.61
165.0549 C9H9O3+ 3 165.0546 1.74
171.0441 C11H7O2+ 2 171.0441 0.38
172.0392 C10H6NO2+ 2 172.0393 -0.65
174.0675 C11H10O2+ 2 174.0675 0.08
177.0549 C10H9O3+ 3 177.0546 1.47
177.0914 C11H13O2+ 2 177.091 2.02
179.0713 C10H11O3+ 3 179.0703 5.49
184.0394 C11H6NO2+ 2 184.0393 0.5
186.0552 C11H8NO2+ 2 186.055 1.2
189.091 C12H13O2+ 2 189.091 -0.15
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
53.0022 8124.1 41
53.0386 56350.6 288
54.0339 24146.3 123
55.0291 195147.3 999
55.0543 76378.3 390
56.0495 16650.9 85
57.0448 1956.9 10
57.0574 2716.1 13
58.0651 10193.2 52
65.0386 36887.3 188
67.0542 48415.2 247
68.0495 16181.7 82
69.0447 55501.4 284
70.0651 4580.4 23
77.0386 6491.1 33
79.0543 37080.8 189
80.0495 26883.4 137
81.0574 4113.5 21
81.0699 3440.8 17
82.0526 10463.3 53
82.0652 36031 184
83.0489 2133.6 10
83.0605 2042 10
89.0386 27539.2 140
91.0543 104045.2 532
93.0336 5684.9 29
93.07 7315.1 37
95.0491 35587.8 182
97.0762 13174.9 67
99.0918 2202.5 11
103.0543 38737.3 198
104.0496 6100.1 31
105.0337 3367.2 17
105.0449 14833.3 75
105.0699 11301.8 57
107.0492 35303.7 180
109.0649 2604.7 13
111.044 25888.7 132
115.0544 20373.3 104
116.0494 23963.4 122
116.0622 3490.8 17
117.0699 8035.3 41
119.0492 16211.2 82
121.065 6714.8 34
123.0442 19442.6 99
125.0823 51096 261
128.0496 7863.1 40
128.0622 14893.4 76
129.0447 6443.5 32
129.07 5609.8 28
130.0651 6648 34
131.0492 30559.1 156
132.0447 4900.7 25
133.0648 5101.7 26
134.0359 1959.3 10
134.0602 4021 20
135.044 8445.1 43
137.0601 5364.9 27
144.0446 6369.9 32
145.0649 6763.1 34
147.0441 40437 207
147.0807 2149.7 11
148.0392 2445.3 12
149.0595 4487.5 22
156.0443 16018.3 82
159.0444 3527.7 18
160.052 7581.9 38
161.0598 5925.2 30
165.0549 4442.5 22
171.0441 4262.9 21
172.0392 12855.2 65
174.0675 2156 11
177.0549 14215.4 72
177.0914 2672.3 13
179.0713 1982.1 10
184.0394 3472.1 17
186.0552 3468.7 17
189.091 2563.3 13
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