ACCESSION: MSBNK-Athens_Univ-AU274504
RECORD_TITLE: Montelukast; LC-ESI-QTOF; MS2; CE: 40 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 40 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$CHROMATOGRAPHY: RETENTION_TIME 13.345 min
AC$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 586.2177
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$SPLASH: splash10-00fr-0290700000-e8d16925f647d70cfd8b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0535 C9H7+ 3 115.0542 -6.21
117.0689 C9H9+ 3 117.0699 -7.93
128.061 C10H8+ 3 128.0621 -8.31
129.0689 C10H9+ 3 129.0699 -7.86
131.0848 C10H11+ 3 131.0855 -5.34
132.088 C9[13]CH11+ 1 132.0894 -10.61
133.1001 C10H13+ 3 133.1012 -8.03
142.0764 C5H15ClO2+ 3 142.0755 6.54
143.0846 C11H11+ 3 143.0855 -6.34
144.0877 C10[13]CH11+ 1 144.0894 -12.27
157.1001 C12H13+ 3 157.1012 -6.63
158.1038 C11[13]CH13+ 1 158.1051 -7.79
243.1031 C12H18ClNO2+ 6 243.1021 4.09
245.132 C19H17+ 4 245.1325 -1.78
266.0724 C20H10O+ 6 266.0726 -0.88
276.0575 C18H11ClN+ 6 276.0575 0.1
277.0633 C15H14ClO3+ 6 277.0626 2.59
278.0732 C18H13ClN+ 6 278.0731 0.37
279.0769 C17[13]CH13ClN+ 1 279.077 -0.48
280.0706 C18H13[37]ClN+ 1 280.0707 -0.22
281.0741 C18H14ClO+ 2 281.0728 4.8
282.0847 C15H19ClOS+ 4 282.084 2.46
292.0888 C19H15ClN+ 6 292.0888 0.12
293.092 C18[13]CH15ClN+ 1 293.0927 -2.4
294.0857 C19H15[37]ClN+ 1 294.0864 -2.3
295.0891 C19H16ClO+ 2 295.0884 2.14
306.1038 C23H14O+ 6 306.1039 -0.53
307.1078 C22[13]CH14O+ 1 307.1078 0.01
318.1039 C21H17ClN+ 6 318.1044 -1.6
319.1067 C20[13]CH17ClN+ 1 319.1083 -4.97
320.102 C21H17[37]ClN+ 1 320.102 -0.15
380.1201 C29H16O+ 7 380.1196 1.48
381.1231 C28[13]CH16O+ 1 381.1235 -1.04
382.1344 C23H23ClO3+ 8 382.133 3.62
383.1366 C22[13]CH23ClO3+ 1 383.1369 -0.79
384.1337 C23H23[37]ClO3+ 1 384.1306 8.13
398.1309 C26H21ClNO+ 5 398.1306 0.58
399.1334 C25[13]CH21ClNO+ 1 399.1345 -2.79
400.1275 C26H21[37]ClNO+ 1 400.1282 -1.74
422.1677 C29H25ClN+ 8 422.167 1.6
423.1709 C28[13]CH25ClN+ 1 423.1709 0.01
424.1652 C29H25[37]ClN+ 1 424.1646 1.38
425.1674 C29H26ClO+ 6 425.1667 1.8
440.1779 C29H27ClNO+ 5 440.1776 0.86
441.1805 C28[13]CH27ClNO+ 1 441.1815 -2.16
442.1759 C29H27[37]ClNO+ 1 442.1752 1.58
443.1785 C35H23+ 8 443.1794 -2.04
456.1541 C29H27ClNS+ 9 456.1547 -1.43
457.1581 C28[13]CH27ClNS+ 1 457.1586 -1.07
458.1525 C29H27[37]ClNS+ 1 458.1523 0.37
524.217 C34H35ClNS+ 5 524.2173 -0.63
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
115.0535 3960 5
117.0689 4180 6
128.061 8196 11
129.0689 15396 22
131.0848 111628 161
132.088 10208 14
133.1001 11660 16
142.0764 6508 9
143.0846 34456 49
144.0877 4188 6
157.1001 70976 102
158.1038 8600 12
243.1031 6608 9
245.132 9020 13
266.0724 11100 16
276.0575 41016 59
277.0633 21768 31
278.0732 688612 999
279.0769 117564 170
280.0706 149956 217
281.0741 21264 30
282.0847 5716 8
292.0888 144284 209
293.092 29264 42
294.0857 33400 48
295.0891 5280 7
306.1038 11436 16
307.1078 3548 5
318.1039 17152 24
319.1067 4116 5
320.102 4956 7
380.1201 28832 41
381.1231 9748 14
382.1344 23016 33
383.1366 4784 6
384.1337 5872 8
398.1309 15292 22
399.1334 4672 6
400.1275 4580 6
422.1677 543984 789
423.1709 152788 221
424.1652 127120 184
425.1674 24220 35
440.1779 103524 150
441.1805 32728 47
442.1759 28136 40
443.1785 6280 9
456.1541 13200 19
457.1581 4888 7
458.1525 3976 5
524.217 3660 5
//
