ACCESSION: MSBNK-LCSB-LU115353
RECORD_TITLE: Tomelukast; LC-ESI-QFT; MS2; CE: 45; 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_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4786
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4784
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 17.661 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 34520747.80078
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$SPLASH: splash10-0006-0900000000-4d5e44acd11148c3e38b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  107.0866 C8H11- 1 107.0866 -0.59
  120.0581 C8H8O- 2 120.0581 0.59
  121.0294 C7H5O2- 2 121.0295 -1.21
  133.0659 C9H9O- 2 133.0659 -0.03
  136.0529 C8H8O2- 2 136.053 -0.56
  149.0971 C10H13O- 2 149.0972 -0.43
  151.0764 C9H11O2- 2 151.0765 -0.23
  163.04 C9H7O3- 2 163.0401 -0.44
  164.0479 C9H8O3- 2 164.0479 0.23
  175.0764 C11H11O2- 2 175.0765 -0.55
  177.0557 C10H9O3- 2 177.0557 -0.21
  191.0717 C11H11O3- 3 191.0714 1.48
  193.0869 C11H13O3- 3 193.087 -0.4
  195.0662 C8H9N3O3- 3 195.0649 6.4
  196.0373 C10H4N4O- 1 196.0391 -9.04
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  107.0866 106644.1 10
  120.0581 16526.6 1
  121.0294 13516.9 1
  133.0659 327483.7 32
  136.0529 29700.5 2
  149.0971 461044.8 45
  151.0764 1272371.1 124
  163.04 119990.2 11
  164.0479 361019.4 35
  175.0764 146383.2 14
  177.0557 479314.1 46
  191.0717 17878.6 1
  193.0869 10216275 999
  195.0662 188268.1 18
  196.0373 43318.3 4
//