ACCESSION: MSBNK-Eawag-EQ01072207
RECORD_TITLE: Montelukast; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-0006-6890000000-fccd31ad1d5ec5c875d3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 -0.26
  75.0229 C6H3+ 1 75.0229 -1
  79.0543 C6H7+ 1 79.0542 0.99
  89.0385 C7H5+ 1 89.0386 -0.99
  91.0542 C7H7+ 1 91.0542 -0.5
  99.0229 C8H3+ 1 99.0229 -0.21
  103.054 C8H7+ 1 103.0542 -2.56
  105.0698 C8H9+ 1 105.0699 -1.06
  115.0542 C9H7+ 1 115.0542 -0.28
  116.0619 C9H8+ 1 116.0621 -1.6
  127.0418 C9H5N+ 2 127.0417 1.02
  127.0543 C10H7+ 1 127.0542 0.22
  128.0496 C9H6N+ 2 128.0495 0.95
  128.0618 C10H8+ 1 128.0621 -2.05
  129.0699 C10H9+ 1 129.0699 0.44
  140.0493 C10H6N+ 1 140.0495 -1.14
  141.0571 C10H7N+ 1 141.0573 -1.67
  141.0699 C11H9+ 1 141.0699 0.04
  142.0778 C11H10+ 1 142.0777 0.9
  145.0647 C10H9O+ 2 145.0648 -0.73
  162.0105 C9H5ClN+ 3 162.0105 -0.14
  177.0342 C10H8ClN+ 3 177.034 1.21
  180.0209 C9H7ClNO+ 2 180.0211 -0.85
  189.0701 C15H9+ 1 189.0699 1.19
  201.0341 C12H8ClN+ 3 201.034 0.79
  202.0778 C16H10+ 1 202.0777 0.37
  203.0838 C10H16ClO2+ 1 203.0833 2.08
  216.0809 C16H10N+ 3 216.0808 0.75
  227.0722 C17H9N+ 1 227.073 -3.17
  228.0801 C17H10N+ 1 228.0808 -3.01
  229.0882 C11H17O3S+ 2 229.0893 -4.87
  240.0804 C18H10N+ 2 240.0808 -1.39
  241.0885 C18H11N+ 2 241.0886 -0.36
  242.0964 C12H18O3S+ 2 242.0971 -3.07
  251.0499 C16H10ClN+ 3 251.0496 1.28
  275.0496 C18H10ClN+ 3 275.0496 -0.16
  276.0576 C18H11ClN+ 3 276.0575 0.35
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  65.0386 2137463.2 123
  75.0229 350045.5 20
  79.0543 492349.4 28
  89.0385 609560 35
  91.0542 17336868 999
  99.0229 397965.6 22
  103.054 871968.1 50
  105.0698 1317130.9 75
  115.0542 6547120 377
  116.0619 1960583.8 112
  127.0418 3353066.5 193
  127.0543 311171.4 17
  128.0496 575797.6 33
  128.0618 4082860 235
  129.0699 805227 46
  140.0493 627302.1 36
  141.0571 532868.8 30
  141.0699 1754545.6 101
  142.0778 466438 26
  145.0647 319468.9 18
  162.0105 3226368.5 185
  177.0342 708532.8 40
  180.0209 998831.5 57
  189.0701 256853.8 14
  201.0341 291762.5 16
  202.0778 3598494.8 207
  203.0838 1006224.6 57
  216.0809 1205073.1 69
  227.0722 852915.5 49
  228.0801 1189522.1 68
  229.0882 693451.7 39
  240.0804 2252232.5 129
  241.0885 9968033 574
  242.0964 1778068.6 102
  251.0499 1066342.1 61
  275.0496 4937012.5 284
  276.0576 2003380.9 115
//
