ACCESSION: MSBNK-Eawag-EQ01072206
RECORD_TITLE: Montelukast; LC-ESI-QFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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: splash10-002f-3590000000-6170142e8356a72bf939
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0542 C6H7+ 1 79.0542 -0.94
  91.0542 C7H7+ 1 91.0542 -0.67
  103.0541 C8H7+ 1 103.0542 -0.79
  105.0699 C8H9+ 1 105.0699 -0.12
  115.0541 C9H7+ 1 115.0542 -0.68
  116.0621 C9H8+ 1 116.0621 0.64
  117.0699 C9H9+ 1 117.0699 0.3
  128.05 C3H12O3S+ 2 128.0502 -1.47
  128.0619 C10H8+ 1 128.0621 -1.45
  129.0697 C10H9+ 1 129.0699 -1.21
  131.0855 C10H11+ 1 131.0855 -0.39
  140.0494 C10H6N+ 1 140.0495 -0.82
  141.0696 C11H9+ 1 141.0699 -2.23
  142.0773 C11H10+ 1 142.0777 -2.65
  155.0607 C4H13NO3S+ 1 155.0611 -2.26
  162.0106 C9H5ClN+ 3 162.0105 0.61
  177.034 C10H8ClN+ 3 177.034 0
  180.0216 C9H7ClNO+ 1 180.0211 3.05
  202.0778 C16H10+ 1 202.0777 0.3
  203.0834 C10H16ClO2+ 1 203.0833 0.43
  215.0864 C17H11+ 2 215.0855 4.14
  241.0884 C18H11N+ 2 241.0886 -0.67
  242.0963 C12H18O3S+ 2 242.0971 -3.51
  243.1038 C18H13N+ 2 243.1043 -1.9
  251.0495 C16H10ClN+ 3 251.0496 -0.54
  262.042 C17H9ClN+ 3 262.0418 0.74
  264.0571 C20H8O+ 3 264.057 0.65
  275.0496 C18H10ClN+ 3 275.0496 -0.16
  276.0575 C18H11ClN+ 3 276.0575 0.24
  277.0653 C18H12ClN+ 3 277.0653 0.2
  288.0571 C22H8O+ 3 288.057 0.29
  290.0728 C22H10O+ 3 290.0726 0.74
  292.0888 C19H15ClN+ 3 292.0888 0.25
  304.0889 C20H15ClN+ 3 304.0888 0.53
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  79.0542 314372.4 21
  91.0542 14664553 999
  103.0541 566574.7 38
  105.0699 2019605.4 137
  115.0541 2872579.2 195
  116.0621 1954624.6 133
  117.0699 924000.9 62
  128.05 221890.6 15
  128.0619 3101945.2 211
  129.0697 2809450.5 191
  131.0855 2157894.8 147
  140.0494 265387.7 18
  141.0696 1188886.1 80
  142.0773 1571578.5 107
  155.0607 327906.2 22
  162.0106 2124633 144
  177.034 1448663.2 98
  180.0216 804958.8 54
  202.0778 3395853.8 231
  203.0834 873251.8 59
  215.0864 742506.9 50
  241.0884 4397777 299
  242.0963 5543013 377
  243.1038 1897143.8 129
  251.0495 1660630.1 113
  262.042 1443854.9 98
  264.0571 1910331 130
  275.0496 3581172.2 243
  276.0575 6116955.5 416
  277.0653 7352096 500
  288.0571 981050.8 66
  290.0728 924625.5 62
  292.0888 1125174.6 76
  304.0889 1113485.1 75
//
