ACCESSION: MSBNK-LCSB-LU115301
RECORD_TITLE: Tomelukast; LC-ESI-QFT; MS2; CE: 15; 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 9308
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9306
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 8577433.875
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$SPLASH: splash10-004i-0960000000-c642259acc7a5e157434
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0291 C2H3N2+ 1 55.0291 -0.2
  55.0542 C4H7+ 1 55.0542 -0.3
  80.0496 C5H6N+ 1 80.0495 1.55
  86.0966 C5H12N+ 1 86.0964 1.8
  97.0761 C5H9N2+ 1 97.076 0.36
  111.0444 C6H7O2+ 2 111.0441 2.89
  123.044 C7H7O2+ 2 123.0441 -0.18
  125.0822 C5H9N4+ 2 125.0822 0.14
  137.0598 C8H9O2+ 2 137.0597 0.6
  151.0753 C9H11O2+ 2 151.0754 -0.24
  153.0546 C8H9O3+ 2 153.0546 0.06
  153.091 C9H13O2+ 2 153.091 0.11
  165.0547 C9H9O3+ 2 165.0546 0.54
  165.0909 C10H13O2+ 2 165.091 -0.35
  175.0751 C11H11O2+ 2 175.0754 -1.39
  177.0917 C11H13O2+ 2 177.091 3.83
  179.0705 C10H11O3+ 3 179.0703 1.23
  189.091 C12H13O2+ 2 189.091 -0.23
  191.1069 C12H15O2+ 2 191.1067 1.42
  193.0861 C11H13O3+ 3 193.0859 1.02
  195.1016 C11H15O3+ 3 195.1016 0.36
  205.1224 C13H17O2+ 2 205.1223 0.54
  207.1018 C12H15O3+ 3 207.1016 0.92
  207.138 C13H19O2+ 2 207.138 0.29
  218.081 C12H12NO3+ 3 218.0812 -0.95
  220.0968 C12H14NO3+ 3 220.0968 0.08
  232.0969 C13H14NO3+ 3 232.0968 0.34
  232.1332 C14H18NO2+ 2 232.1332 0.04
  233.1169 C14H17O3+ 2 233.1172 -1.48
  247.1332 C15H19O3+ 2 247.1329 1.37
  274.1439 C16H20NO3+ 2 274.1438 0.35
  277.1659 C14H21N4O2+ 2 277.1659 0.01
  291.1706 C16H23N2O3+ 1 291.1703 0.86
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  55.0291 18706.6 12
  55.0542 18851.2 12
  80.0496 3141.4 2
  86.0966 2538.8 1
  97.0761 71056.2 47
  111.0444 2979.3 2
  123.044 4707.8 3
  125.0822 1486521.1 999
  137.0598 6076.5 4
  151.0753 14657.4 9
  153.0546 5106 3
  153.091 93985 63
  165.0547 4832.9 3
  165.0909 31867.2 21
  175.0751 3111.8 2
  177.0917 2620.9 1
  179.0705 6324.9 4
  189.091 4307 2
  191.1069 2038.7 1
  193.0861 38975.3 26
  195.1016 374183.4 251
  205.1224 6572.7 4
  207.1018 83472 56
  207.138 347481.2 233
  218.081 6176.4 4
  220.0968 5046.7 3
  232.0969 7617.1 5
  232.1332 8295.4 5
  233.1169 8019.4 5
  247.1332 2800.8 1
  274.1439 34025 22
  277.1659 916404.9 615
  291.1706 5925 3
//