ACCESSION: MSBNK-Eawag-EQ01072202
RECORD_TITLE: Montelukast; LC-ESI-QFT; MS2; CE: 20%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10722
CH$NAME: Montelukast
CH$NAME: 2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C35H36ClNO3S
CH$EXACT_MASS: 585.2104427
CH$SMILES: CC(C)(C1=CC=CC=C1CCC(C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)O
CH$IUPAC: InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)
CH$LINK: PUBCHEM CID:5281040
CH$LINK: INCHIKEY UCHDWCPVSPXUMX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4099
AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-619
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.027 min
MS$FOCUSED_ION: BASE_PEAK 586.2179
MS$FOCUSED_ION: PRECURSOR_M/Z 586.2177
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-00di-0150900000-8828dfc42f6d627cf38a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0697 C9H9+ 1 117.0699 -1.19
  131.0854 C10H11+ 1 131.0855 -0.74
  143.0854 C11H11+ 1 143.0855 -1.02
  157.101 C12H13+ 1 157.1012 -1.34
  202.0776 C16H10+ 1 202.0777 -0.31
  278.073 C18H13ClN+ 3 278.0731 -0.28
  280.089 C18H15ClN+ 3 280.0888 0.95
  292.0888 C19H15ClN+ 3 292.0888 0.25
  306.1041 C23H14O+ 3 306.1039 0.66
  318.1053 C21H17ClN+ 3 318.1044 2.75
  422.1673 C29H25ClN+ 3 422.167 0.68
  440.178 C29H27ClNO+ 2 440.1776 0.89
  524.2163 C34H35ClNS+ 2 524.2173 -1.87
  568.2074 C35H35ClNO2S+ 1 568.2072 0.36
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  117.0697 505881.2 10
  131.0854 3686496 75
  143.0854 1818952.9 37
  157.101 3162515.8 64
  202.0776 3437706.2 70
  278.073 23597016 480
  280.089 1353089.9 27
  292.0888 7609637.5 154
  306.1041 721977.4 14
  318.1053 1036773.9 21
  422.1673 49057476 999
  440.178 10020077 204
  524.2163 1437080.1 29
  568.2074 1982474.8 40
//
