ACCESSION: MSBNK-Eawag-EQ01072204
RECORD_TITLE: Montelukast; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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: splash10-004i-1490000000-cfc77a173412441b6cd8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 -0.75
  105.0698 C8H9+ 1 105.0699 -0.99
  115.0542 C9H7+ 1 115.0542 -0.08
  116.0621 C9H8+ 1 116.0621 0.38
  117.0697 C9H9+ 1 117.0699 -1.19
  128.0619 C10H8+ 1 128.0621 -0.86
  129.0698 C10H9+ 1 129.0699 -0.98
  131.0854 C10H11+ 1 131.0855 -0.85
  142.0776 C11H10+ 1 142.0777 -1.04
  143.0853 C11H11+ 1 143.0855 -1.56
  157.1011 C12H13+ 1 157.1012 -0.17
  164.0264 C9H7ClN+ 3 164.0262 1.28
  177.0339 C10H8ClN+ 3 177.034 -0.17
  180.0211 C9H7ClNO+ 2 180.0211 0.17
  202.0775 C16H10+ 1 202.0777 -1.06
  215.0858 C17H11+ 2 215.0855 1.09
  241.0881 C18H11N+ 2 241.0886 -1.88
  242.0964 C12H18O3S+ 3 242.0971 -2.94
  243.104 C18H13N+ 2 243.1043 -0.89
  251.0497 C16H10ClN+ 3 251.0496 0.12
  262.0419 C17H9ClN+ 3 262.0418 0.28
  263.0494 C17H10ClN+ 3 263.0496 -0.81
  264.0569 C20H8O+ 3 264.057 -0.28
  275.0496 C18H10ClN+ 3 275.0496 -0.27
  276.0574 C18H11ClN+ 3 276.0575 -0.2
  277.0652 C18H12ClN+ 3 277.0653 -0.35
  278.073 C18H13ClN+ 3 278.0731 -0.28
  279.0803 C18H14ClN+ 3 279.0809 -2.29
  290.0724 C22H10O+ 3 290.0726 -0.84
  292.0887 C19H15ClN+ 3 292.0888 -0.17
  294.0681 C18H13ClNO+ 2 294.068 0.31
  305.0971 C14H22ClO3S+ 3 305.0973 -0.47
  380.1203 C26H19ClN+ 3 380.1201 0.7
  392.1191 C30H16O+ 4 392.1196 -1.2
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  91.0542 7034283.5 494
  105.0698 2712590.5 190
  115.0542 1232371.5 86
  116.0621 888869.8 62
  117.0697 1875950.8 131
  128.0619 1107389.5 77
  129.0698 5208611.5 365
  131.0854 11997135 842
  142.0776 1964861.2 138
  143.0853 1746618.9 122
  157.1011 2312808.5 162
  164.0264 622457.3 43
  177.0339 1313892.4 92
  180.0211 255095.2 17
  202.0775 3273522.8 229
  215.0858 323685.5 22
  241.0881 675754 47
  242.0964 2511854 176
  243.104 4809469 337
  251.0497 754562.6 53
  262.0419 1742114.4 122
  263.0494 762542.9 53
  264.0569 750866.9 52
  275.0496 1068991 75
  276.0574 12877781 904
  277.0652 9419840 661
  278.073 14222605 999
  279.0803 1211670.6 85
  290.0724 685769.1 48
  292.0887 5504581.5 386
  294.0681 252214.6 17
  305.0971 1102953.4 77
  380.1203 590307.6 41
  392.1191 352715.5 24
//
