ACCESSION: MSBNK-Athens_Univ-AU274505
RECORD_TITLE: Montelukast; LC-ESI-QTOF; MS2; CE: 50 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 50 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$CHROMATOGRAPHY: RETENTION_TIME 13.366 min
AC$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 586.2174
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$SPLASH: splash10-004i-0290200000-00953921b575ebe8edaf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0536 C9H7+ 3 115.0542 -5.41
116.0606 C3H13ClO2+ 3 116.0599 6.36
117.0693 C9H9+ 3 117.0699 -5.1
128.0612 C10H8+ 3 128.0621 -6.82
129.0689 C10H9+ 3 129.0699 -7.93
130.0726 C9[13]CH9+ 1 130.0738 -8.73
131.0849 C10H11+ 3 131.0855 -5.14
132.0879 C9[13]CH11+ 1 132.0894 -11.7
133.1003 C10H13+ 3 133.1012 -6.92
141.0689 C11H9+ 3 141.0699 -7.03
142.0768 C11H10+ 3 142.0777 -6.44
143.0844 C11H11+ 3 143.0855 -7.63
144.0877 C10[13]CH11+ 1 144.0894 -12.27
157.1002 C6H18ClO2+ 3 157.099 7.79
158.1036 C5[13]CH18ClO2+ 1 158.1029 4.24
164.0249 C12H4O+ 4 164.0257 -4.71
177.0331 C13H5O+ 6 177.0335 -1.97
230.1093 C18H14+ 4 230.109 1.3
242.0956 C18H12N+ 6 242.0964 -3.32
243.1039 C18H13N+ 6 243.1043 -1.59
244.1072 C17[13]CH13N+ 1 244.1082 -3.82
245.132 C19H17+ 4 245.1325 -1.97
251.0488 C19H7O+ 6 251.0491 -1.4
262.0413 C20H6O+ 6 262.0413 -0.05
263.0484 C20H7O+ 6 263.0491 -2.99
264.0559 C20H8O+ 6 264.057 -4.1
266.0726 C20H10O+ 6 266.0726 0.01
275.0493 C21H7O+ 6 275.0491 0.54
276.0573 C18H11ClN+ 6 276.0575 -0.68
277.0638 C21H9O+ 6 277.0648 -3.48
278.073 C18H13ClN+ 6 278.0731 -0.45
279.077 C17[13]CH13ClN+ 1 279.077 -0.04
280.0705 C18H13[37]ClN+ 1 280.0707 -0.59
281.075 C15H18ClOS+ 3 281.0761 -4.08
282.0853 C15H19ClOS+ 4 282.084 4.8
292.0886 C19H15ClN+ 6 292.0888 -0.49
293.0918 C18[13]CH15ClN+ 1 293.0927 -2.8
294.086 C19H15[37]ClN+ 1 294.0864 -1.32
295.0888 C19H16ClO+ 2 295.0884 1.28
304.0889 C20H15ClN+ 6 304.0888 0.49
305.0955 C14H22ClO3S+ 6 305.0973 -5.93
306.1024 C17H19ClO3+ 6 306.1017 2.32
307.0961 C14H22[37]ClO3S+ 1 307.0949 3.87
307.1059 C16[13]CH19ClO3+ 1 307.1056 0.81
316.0891 C15H21ClO3S+ 7 316.0894 -0.94
318.1042 C21H17ClN+ 6 318.1044 -0.49
319.106 C20[13]CH17ClN+ 1 319.1083 -7.17
320.1023 C21H17[37]ClN+ 1 320.102 0.82
380.1194 C29H16O+ 8 380.1196 -0.37
381.1235 C28[13]CH16O+ 1 381.1235 0.12
382.1339 C26H21ClN+ 7 382.1357 -4.64
383.138 C25[13]CH21ClN+ 1 383.1396 -4.26
384.1326 C26H21[37]ClN+ 1 384.1333 -1.8
398.1309 C26H21ClNO+ 4 398.1306 0.81
399.1343 C25[13]CH21ClNO+ 1 399.1345 -0.64
400.1293 C26H21[37]ClNO+ 1 400.1282 2.68
422.1674 C29H25ClN+ 8 422.167 1.04
423.1705 C28[13]CH25ClN+ 1 423.1709 -1.05
424.1651 C29H25[37]ClN+ 1 424.1646 1.26
425.1678 C29H26ClO+ 5 425.1667 2.66
440.1775 C29H27ClNO+ 5 440.1776 -0.13
441.1808 C28[13]CH27ClNO+ 1 441.1815 -1.44
442.1752 C29H27[37]ClNO+ 1 442.1752 0.04
456.1556 C29H27ClNS+ 9 456.1547 2.03
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
115.0536 7740 13
116.0606 3212 5
117.0693 5824 10
128.0612 14828 26
129.0689 30392 53
130.0726 2948 5
131.0849 154296 271
132.0879 15472 27
133.1003 11804 20
141.0689 4540 7
142.0768 14980 26
143.0844 31300 54
144.0877 3664 6
157.1002 60012 105
158.1036 6200 10
164.0249 4880 8
177.0331 9372 16
230.1093 3796 6
242.0956 17432 30
243.1039 30848 54
244.1072 5424 9
245.132 6888 12
251.0488 2888 5
262.0413 6496 11
263.0484 5292 9
264.0559 4676 8
266.0726 10252 18
275.0493 3168 5
276.0573 122184 214
277.0638 67336 118
278.073 568660 999
279.077 102312 179
280.0705 125320 220
281.075 17728 31
282.0853 6604 11
292.0886 108224 190
293.0918 23700 41
294.086 26680 46
295.0888 3956 6
304.0889 6364 11
305.0955 11912 20
306.1024 10644 18
307.0961 3860 6
307.1059 3252 5
316.0891 3440 6
318.1042 11496 20
319.106 2900 5
320.1023 3476 6
380.1194 21792 38
381.1235 7464 13
382.1339 15536 27
383.138 4672 8
384.1326 4196 7
398.1309 11220 19
399.1343 2916 5
400.1293 3300 5
422.1674 168012 295
423.1705 51360 90
424.1651 47408 83
425.1678 8900 15
440.1775 27148 47
441.1808 9780 17
442.1752 9088 15
456.1556 7164 12
//
