ACCESSION: MSBNK-Athens_Univ-AU274506
RECORD_TITLE: Montelukast; LC-ESI-QTOF; MS2; CE: Ramp 27.4-41.1 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2745
CH$NAME: Montelukast
CH$NAME: UCHDWCPVSPXUMX-UHFFFAOYSA-N
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; Environmental Standard
CH$FORMULA: C35H36ClNO3S
CH$EXACT_MASS: 585.2104427
CH$SMILES: CC(C)(O)C1=CC=CC=C1CCC(SCC1(CC(O)=O)CC1)C1=CC=CC(C=CC2=NC3=C(C=CC(Cl)=C3)C=C2)=C1
CH$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$LINK: PUBCHEM
CID:4248
CH$LINK: INCHIKEY
UCHDWCPVSPXUMX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4099
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 27.4-41.1 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.958 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 102.1283
MS$FOCUSED_ION: PRECURSOR_M/Z 586.2177
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-00di-0020900000-0f6677203e917ca6467d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
131.0848 C10H11+ 3 131.0855 -5.47
132.0887 C9[13]CH11+ 1 132.0894 -5.61
157.0998 C6H18ClO2+ 3 157.099 5.25
243.103 C12H18ClNO2+ 6 243.1021 3.95
245.1319 C19H17+ 4 245.1325 -2.26
276.0573 C21H8O+ 6 276.057 1.32
277.0604 C20[13]CH8O+ 1 277.0609 -1.7
278.0727 C18H13ClN+ 6 278.0731 -1.3
279.077 C17[13]CH13ClN+ 1 279.077 -0.2
280.0702 C18H13[37]ClN+ 1 280.0707 -1.63
281.0746 C15H18ClOS+ 3 281.0761 -5.51
292.0883 C19H15ClN+ 6 292.0888 -1.54
293.093 C18[13]CH15ClN+ 1 293.0927 1.04
294.0861 C19H15[37]ClN+ 1 294.0864 -1
318.1049 C15H23ClO3S+ 7 318.1051 -0.46
380.119 C29H16O+ 8 380.1196 -1.43
382.1343 C29H18O+ 8 382.1352 -2.52
422.1673 C29H25ClN+ 8 422.167 0.77
423.1706 C28[13]CH25ClN+ 1 423.1709 -0.75
424.1652 C29H25[37]ClN+ 1 424.1646 1.41
425.1682 C29H26ClO+ 5 425.1667 3.52
426.1678 C25H29ClNOS+ 6 426.1653 5.95
440.1779 C29H27ClNO+ 5 440.1776 0.73
441.1813 C28[13]CH27ClNO+ 1 441.1815 -0.37
442.1761 C29H27[37]ClNO+ 1 442.1752 2.02
443.1788 C35H23+ 7 443.1794 -1.36
456.1532 C32H24OS+ 9 456.1542 -2.21
568.207 C35H35ClNO2S+ 1 568.2072 -0.36
569.211 C34[13]CH35ClNO2S+ 1 569.2111 -0.02
570.2055 C35H35[37]ClNO2S+ 1 570.2048 1.28
571.2056 C35H36ClO3S+ 2 571.2068 -2.09
586.2168 C35H37ClNO3S+ 1 586.2177 -1.55
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
131.0848 14668 50
132.0887 1700 5
157.0998 2216 7
243.103 2272 7
245.1319 2048 7
276.0573 30284 103
277.0604 7308 25
278.0727 66416 227
279.077 14552 49
280.0702 15056 51
281.0746 2916 9
292.0883 8824 30
293.093 2568 8
294.0861 2828 9
318.1049 2168 7
380.119 2948 10
382.1343 3784 12
422.1673 291940 999
423.1706 95584 327
424.1652 95984 328
425.1682 24456 83
426.1678 1816 6
440.1779 35936 122
441.1813 11296 38
442.1761 10472 35
443.1788 2100 7
456.1532 2208 7
568.207 33096 113
569.211 12496 42
570.2055 11728 40
571.2056 3352 11
586.2168 2232 7
//
