ACCESSION: MSBNK-Eawag-EQ01072203
RECORD_TITLE: Montelukast; LC-ESI-QFT; MS2; CE: 25%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 % (nominal)
AC$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-0490200000-475269a9b3ecbe52213b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 -0.42
  105.0697 C8H9+ 1 105.0699 -1.72
  115.0541 C9H7+ 1 115.0542 -0.68
  117.0698 C9H9+ 1 117.0699 -1.06
  129.0699 C10H9+ 1 129.0699 0.09
  131.0855 C10H11+ 1 131.0855 -0.39
  133.1011 C10H13+ 1 133.1012 -0.5
  143.0855 C11H11+ 1 143.0855 -0.49
  157.1011 C12H13+ 1 157.1012 -0.46
  164.0262 C9H7ClN+ 3 164.0262 0.44
  202.0777 C16H10+ 1 202.0777 -0.01
  203.0836 C10H16ClO2+ 1 203.0833 1.48
  243.1045 C18H13N+ 3 243.1043 1.12
  262.0422 C17H9ClN+ 3 262.0418 1.33
  276.0576 C18H11ClN+ 3 276.0575 0.35
  277.0651 C18H12ClN+ 3 277.0653 -0.79
  278.0731 C18H13ClN+ 3 278.0731 0.16
  279.0807 C18H14ClN+ 3 279.0809 -0.98
  280.089 C18H15ClN+ 3 280.0888 1.06
  292.0887 C19H15ClN+ 3 292.0888 -0.27
  305.0973 C14H22ClO3S+ 3 305.0973 0.03
  306.1038 C23H14O+ 3 306.1039 -0.24
  318.1042 C21H17ClN+ 3 318.1044 -0.61
  380.1201 C26H19ClN+ 3 380.1201 0.05
  382.135 C20H27ClO3S+ 3 382.1364 -3.56
  422.1674 C23H31ClO3S+ 3 422.1677 -0.6
  440.1789 C29H27ClNO+ 4 440.1776 3.1
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  91.0542 2213363.2 74
  105.0697 1525097.2 51
  115.0541 558410.4 18
  117.0698 1400226 47
  129.0699 2107869.2 71
  131.0855 13355580 450
  133.1011 1092276.5 36
  143.0855 2316323.8 78
  157.1011 4610319.5 155
  164.0262 475551.3 16
  202.0777 3332301 112
  203.0836 1066119.1 35
  243.1045 1190160.5 40
  262.0422 372313.8 12
  276.0576 9130618 307
  277.0651 3030226.8 102
  278.0731 29637666 999
  279.0807 1423629.4 47
  280.089 1085869.5 36
  292.0887 7226004.5 243
  305.0973 921283.4 31
  306.1038 588302.5 19
  318.1042 893744.2 30
  380.1201 2106151.2 70
  382.135 1008329.5 33
  422.1674 12851221 433
  440.1789 1820467.9 61
//
