ACCESSION: MSBNK-Athens_Univ-AU274502
RECORD_TITLE: Montelukast; LC-ESI-QTOF; MS2; CE: 20 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 20 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$CHROMATOGRAPHY: RETENTION_TIME 13.351 min
AC$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 586.2176
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$SPLASH: splash10-01bi-0000290000-0a574a6fb26919501db2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
143.0843 C5H16ClO2+ 3 143.0833 6.61
157.1004 C12H13+ 3 157.1012 -4.75
278.0726 C18H13ClN+ 6 278.0731 -1.84
279.0764 C17[13]CH13ClN+ 1 279.077 -2.03
280.0701 C18H13[37]ClN+ 1 280.0707 -2.17
292.0883 C19H15ClN+ 6 292.0888 -1.44
293.0922 C18[13]CH15ClN+ 1 293.0927 -1.53
294.0862 C19H15[37]ClN+ 1 294.0864 -0.65
380.122 C26H20OS+ 8 380.1229 -2.39
422.1674 C23H31ClO3S+ 8 422.1677 -0.78
423.1705 C22[13]CH31ClO3S+ 1 423.1716 -2.56
424.1653 C23H31[37]ClO3S+ 1 424.1653 0.08
425.168 C29H26ClO+ 6 425.1667 3.07
440.1779 C29H27ClNO+ 5 440.1776 0.73
441.1809 C28[13]CH27ClNO+ 1 441.1815 -1.2
442.1755 C29H27[37]ClNO+ 1 442.1752 0.74
443.1778 C29H28ClO2+ 9 443.1772 1.2
456.1542 C29H27ClNS+ 9 456.1547 -1.19
458.1531 C29H27[37]ClNS+ 1 458.1523 1.63
524.2159 C34H35ClNS+ 4 524.2173 -2.69
525.2204 C33[13]CH35ClNS+ 1 525.2212 -1.67
526.2145 C34H35[37]ClNS+ 1 526.2149 -0.84
568.2076 C35H35ClNO2S+ 1 568.2072 0.82
569.2109 C34[13]CH35ClNO2S+ 1 569.2111 -0.33
570.2059 C35H35[37]ClNO2S+ 1 570.2048 2.07
571.2081 C35H36ClO3S+ 2 571.2068 2.29
572.2051 C34H35ClNO3S+ 2 572.2021 5.27
586.2183 C35H37ClNO3S+ 1 586.2177 1.06
587.2215 C34[13]CH37ClNO3S+ 1 587.2216 -0.2
588.2167 C35H37[37]ClNO3S+ 1 588.2153 2.33
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
143.0843 3312 6
157.1004 4876 9
278.0726 39820 81
279.0764 6976 14
280.0701 8592 17
292.0883 15140 30
293.0922 2744 5
294.0862 3520 7
380.122 3256 6
422.1674 193224 393
423.1705 50660 103
424.1653 45936 93
425.168 9208 18
440.1779 71312 145
441.1809 21388 43
442.1755 19860 40
443.1778 3764 7
456.1542 7924 16
458.1531 2704 5
524.2159 9528 19
525.2204 3632 7
526.2145 3520 7
568.2076 490736 999
569.2109 170084 346
570.2059 157528 320
571.2081 36224 73
572.2051 3920 7
586.2183 245592 499
587.2215 95388 194
588.2167 85768 174
//
