ACCESSION: MSBNK-LCSB-LU115305
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_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9194
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9192
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.710 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 8983643.5625
MS$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$SPLASH: splash10-0a6r-8900000000-e38b50b52c0cd16119a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.1
53.0386 C4H5+ 1 53.0386 1.11
54.0339 C3H4N+ 1 54.0338 1.78
55.0291 C2H3N2+ 1 55.0291 0.83
55.0543 C4H7+ 1 55.0542 0.66
56.0495 C3H6N+ 1 56.0495 1.12
57.0447 C2H5N2+ 1 57.0447 -1.11
57.0572 C3H7N+ 1 57.0573 -1.42
57.0699 C4H9+ 1 57.0699 0.4
65.0386 C5H5+ 1 65.0386 0.03
67.0542 C5H7+ 1 67.0542 0.25
68.0495 C4H6N+ 1 68.0495 -0.22
69.0447 C3H5N2+ 1 69.0447 -0.01
70.0651 C4H8N+ 1 70.0651 0.35
71.0604 C3H7N2+ 1 71.0604 0.77
77.0384 C6H5+ 1 77.0386 -1.88
79.0542 C6H7+ 1 79.0542 0.14
80.0495 C5H6N+ 1 80.0495 0.52
81.0574 C5H7N+ 1 81.0573 1.13
81.07 C6H9+ 1 81.0699 1.1
82.0526 C4H6N2+ 1 82.0525 1.12
82.0652 C5H8N+ 1 82.0651 0.53
83.0604 C4H7N2+ 1 83.0604 0.15
89.0386 C7H5+ 1 89.0386 0.14
91.0543 C7H7+ 1 91.0542 0.85
93.0335 C6H5O+ 2 93.0335 0.55
93.0699 C7H9+ 1 93.0699 -0.04
94.0415 C6H6O+ 1 94.0413 1.78
95.0492 C6H7O+ 2 95.0491 0.35
97.0761 C5H9N2+ 1 97.076 0.93
99.0916 C5H11N2+ 1 99.0917 -0.26
102.0466 C8H6+ 1 102.0464 1.79
103.0543 C8H7+ 1 103.0542 0.55
104.0495 C7H6N+ 1 104.0495 0.68
105.0334 C7H5O+ 2 105.0335 -0.9
105.0448 C6H5N2+ 1 105.0447 0.74
105.07 C8H9+ 1 105.0699 1.42
107.0492 C7H7O+ 2 107.0491 0.34
109.0648 C7H9O+ 2 109.0648 0.48
111.0441 C6H7O2+ 2 111.0441 0.29
115.0542 C9H7+ 1 115.0542 -0.4
116.0496 C8H6N+ 1 116.0495 0.71
116.062 C9H8+ 1 116.0621 -0.23
117.0698 C9H9+ 1 117.0699 -0.52
119.0492 C8H7O+ 2 119.0491 0.59
121.0397 C6H5N2O+ 1 121.0396 0.5
121.0649 C8H9O+ 2 121.0648 0.77
123.0441 C7H7O2+ 2 123.0441 0.45
125.0823 C5H9N4+ 2 125.0822 0.63
128.0496 C9H6N+ 1 128.0495 0.95
128.0621 C10H8+ 1 128.0621 0.09
129.0699 C10H9+ 1 129.0699 0
130.0652 C9H8N+ 1 130.0651 0.62
131.0493 C9H7O+ 2 131.0491 0.92
131.0856 C10H11+ 1 131.0855 0.39
132.0441 C8H6NO+ 2 132.0444 -2.28
132.0566 C9H8O+ 2 132.057 -2.54
133.0648 C9H9O+ 2 133.0648 0.03
134.0362 C8H6O2+ 2 134.0362 -0.12
134.0598 C8H8NO+ 2 134.06 -1.53
135.0441 C8H7O2+ 2 135.0441 0.58
135.0555 C7H7N2O+ 1 135.0553 1.69
137.0598 C8H9O2+ 2 137.0597 0.84
144.0444 C9H6NO+ 2 144.0444 0.15
145.0648 C10H9O+ 2 145.0648 0.25
146.0597 C9H8NO+ 2 146.06 -2.01
147.0441 C9H7O2+ 2 147.0441 0.35
148.0394 C8H6NO2+ 2 148.0393 0.39
149.0233 C8H5O3+ 2 149.0233 0.14
149.0598 C9H9O2+ 2 149.0597 0.6
150.0678 C9H10O2+ 2 150.0675 1.84
151.0391 C8H7O3+ 2 151.039 0.99
153.0545 C8H9O3+ 2 153.0546 -1.07
153.0911 C9H13O2+ 2 153.091 0.47
155.0606 C10H7N2+ 1 155.0604 1.5
156.0444 C10H6NO+ 2 156.0444 -0.01
158.0598 C10H8NO+ 2 158.06 -1.61
159.0441 C10H7O2+ 2 159.0441 0.37
160.0519 C10H8O2+ 2 160.0519 0.11
161.0597 C10H9O2+ 2 161.0597 0.12
162.055 C9H8NO2+ 2 162.055 0.44
163.0751 C10H11O2+ 2 163.0754 -1.71
165.0548 C9H9O3+ 2 165.0546 0.8
167.0336 C6H5N3O3+ 2 167.0325 6.27
171.044 C11H7O2+ 2 171.0441 -0.34
172.0394 C10H6NO2+ 2 172.0393 0.58
173.0599 C11H9O2+ 2 173.0597 1.28
174.0552 C10H8NO2+ 2 174.055 1.4
174.0676 C11H10O2+ 2 174.0675 0.68
175.0752 C11H11O2+ 2 175.0754 -0.88
177.0548 C10H9O3+ 3 177.0546 1.11
177.091 C11H13O2+ 2 177.091 -0.23
179.0703 C10H11O3+ 3 179.0703 0.37
184.0395 C11H6NO2+ 2 184.0393 0.91
186.0552 C11H8NO2+ 2 186.055 1.52
188.0708 C11H10NO2+ 2 188.0706 0.82
189.0907 C12H13O2+ 2 189.091 -1.36
190.0499 C10H8NO3+ 3 190.0499 -0.07
195.102 C11H15O3+ 3 195.1016 2.08
202.0864 C12H12NO2+ 2 202.0863 0.94
212.0709 C13H10NO2+ 2 212.0706 1.21
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
53.0022 8906.6 38
53.0386 48330.1 208
54.0339 21247.7 91
55.0291 231683.4 999
55.0543 91063.1 392
56.0495 20035 86
57.0447 2012.2 8
57.0572 3369.6 14
57.0699 4517.5 19
65.0386 14839.4 63
67.0542 62142.5 267
68.0495 27864 120
69.0447 68537.3 295
70.0651 8749.1 37
71.0604 3847.9 16
77.0384 2515.5 10
79.0542 24422 105
80.0495 38908.9 167
81.0574 4984.8 21
81.07 3749.6 16
82.0526 14386.8 62
82.0652 55708 240
83.0604 1991 8
89.0386 7858.1 33
91.0543 55119.8 237
93.0335 4828.4 20
93.0699 6846.6 29
94.0415 1856.8 8
95.0492 15336.6 66
97.0761 21760.1 93
99.0916 2628.3 11
102.0466 2330.2 10
103.0543 27092.2 116
104.0495 7239.7 31
105.0334 4836.3 20
105.0448 7088.7 30
105.07 12724 54
107.0492 37404 161
109.0648 6585.3 28
111.0441 46557.8 200
115.0542 10357.8 44
116.0496 25403 109
116.062 3203 13
117.0698 3876.8 16
119.0492 13422.5 57
121.0397 2814.8 12
121.0649 11019.4 47
123.0441 34231.5 147
125.0823 164016.5 707
128.0496 8560.6 36
128.0621 6953.2 29
129.0699 6538.7 28
130.0652 4502.6 19
131.0493 33611.9 144
131.0856 3371.1 14
132.0441 9275.5 39
132.0566 3325.5 14
133.0648 7829.9 33
134.0362 1989 8
134.0598 3344.7 14
135.0441 16820.7 72
135.0555 3108.9 13
137.0598 24248.4 104
144.0444 7945.6 34
145.0648 8429.1 36
146.0597 2927.9 12
147.0441 64142.7 276
148.0394 2698.6 11
149.0233 1943.5 8
149.0598 20220.3 87
150.0678 3780.3 16
151.0391 3006.1 12
153.0545 3766.6 16
153.0911 2257.4 9
155.0606 2952.5 12
156.0444 18864.7 81
158.0598 2407.6 10
159.0441 6650.3 28
160.0519 7400.4 31
161.0597 21030.8 90
162.055 7725 33
163.0751 5741 24
165.0548 16699 72
167.0336 2308.4 9
171.044 2389.8 10
172.0394 39657.7 171
173.0599 2838.4 12
174.0552 5560.1 23
174.0676 5073.3 21
175.0752 4786.7 20
177.0548 21387.3 92
177.091 12445.2 53
179.0703 5595 24
184.0395 4027.4 17
186.0552 12407.3 53
188.0708 4373.1 18
189.0907 10086.5 43
190.0499 3375 14
195.102 3173.4 13
202.0864 4420.4 19
212.0709 3062 13
//
