ACCESSION: MSBNK-Athens_Univ-AU221009
RECORD_TITLE: Olopatadine; LC-ESI-QTOF; MS2; HILIC; CE: 30 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2210
CH$NAME: Olopatadine
CH$NAME: 2-[(11Z)-11-[3-(dimethylazaniumyl)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H23NO3
CH$EXACT_MASS: 337.1677936
CH$SMILES: CN(C)CC/C=C\1/c2ccccc2COc3c1cc(cc3)CC(=O)O
CH$IUPAC: InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8-
CH$LINK: CAS
140462-76-6
CH$LINK: PUBCHEM
CID:5281071
CH$LINK: INCHIKEY
JBIMVDZLSHOPLA-LSCVHKIXSA-N
CH$LINK: CHEMSPIDER
4444528
CH$LINK: COMPTOX
DTXSID3023390
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.395 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 338.1788
MS$FOCUSED_ION: PRECURSOR_M/Z 338.1751
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-00kk-0694000000-4581698dfdcac3e0f211
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0549 C9H7+ 1 115.0542 6.15
117.0706 C9H9+ 1 117.0699 5.94
119.0497 C8H7O+ 1 119.0491 4.51
123.0447 C7H7O2+ 1 123.0441 5.18
128.0626 C10H8+ 1 128.0621 4.43
129.0705 C10H9+ 1 129.0699 4.68
131.0497 C9H7O+ 1 131.0491 4.29
137.0603 C8H9O2+ 1 137.0597 4.07
141.0706 C11H9+ 1 141.0699 4.86
142.0759 C10[13]CH9+ 1 142.0738 14.73
143.0855 C11H11+ 1 143.0855 -0.43
149.06 C9H9O2+ 1 149.0597 2.02
161.06 C10H9O2+ 1 161.0597 1.67
165.0556 C9H9O3+ 2 165.0546 5.71
166.0589 C8[13]CH9O3+ 1 166.0585 2.08
173.1206 C12H15N+ 2 173.1199 4.2
178.0788 C14H10+ 1 178.0777 6.22
179.0863 C14H11+ 1 179.0855 4.07
186.1287 C13H16N+ 2 186.1277 5.5
189.0556 C11H9O3+ 2 189.0546 5.21
191.0865 C15H11+ 1 191.0855 5.05
193.102 C15H13+ 1 193.1012 4.34
203.0861 C16H11+ 1 203.0855 2.62
204.0941 C16H12+ 1 204.0934 3.54
205.1019 C16H13+ 1 205.1012 3.42
207.0811 C15H11O+ 1 207.0804 3.42
215.0863 C17H11+ 1 215.0855 3.52
217.102 C17H13+ 1 217.1012 3.66
219.0817 C16H11O+ 1 219.0804 5.87
219.1184 C17H15+ 1 219.1168 7.08
220.0858 C15[13]CH11O+ 1 220.0843 6.55
220.1214 C16[13]CH15+ 1 220.1207 2.93
221.0974 C16H13O+ 1 221.0961 6.07
222.1004 C15[13]CH13O+ 1 222.1 1.62
229.1026 C18H13+ 1 229.1012 6.13
230.1062 C17[13]CH13+ 1 230.1051 4.93
231.0815 C17H11O+ 1 231.0804 4.7
232.0895 C17H12O+ 1 232.0883 5.46
233.096 C17H13O+ 1 233.0961 -0.28
234.1051 C17H14O+ 1 234.1039 5.23
235.1096 C16[13]CH14O+ 1 235.1078 7.54
247.1136 C18H15O+ 1 247.1117 7.64
248.1169 C18H16O+ 1 248.1196 -10.84
249.125 C17[13]CH16O+ 1 249.1235 6.33
252.0795 C19H10N+ 2 252.0808 -5.07
253.0873 C19H11N+ 2 253.0886 -5.02
254.0907 C18[13]CH11N+ 1 254.0925 -7.19
265.0873 C20H11N+ 2 265.0886 -4.9
265.1233 C18H17O2+ 1 265.1223 3.84
293.1195 C19H17O3+ 1 293.1172 7.89
294.1223 C18[13]CH17O3+ 1 294.1211 3.95
338.1779 C21H24NO3+ 1 338.1751 8.28
339.181 C20[13]CH24NO3+ 1 339.179 6.07
340.1838 C19[13]C2H24NO3+ 1 340.1823 4.32
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
115.0549 60244 36
117.0706 82008 50
119.0497 11072 6
123.0447 45836 27
128.0626 12052 7
129.0705 66308 40
131.0497 15948 9
137.0603 102792 62
141.0706 192660 117
142.0759 26324 16
143.0855 14436 8
149.06 8360 5
161.06 14264 8
165.0556 1305188 796
166.0589 98280 59
173.1206 22568 13
178.0788 8312 5
179.0863 45764 27
186.1287 18644 11
189.0556 20928 12
191.0865 18244 11
193.102 16640 10
203.0861 11060 6
204.0941 20760 12
205.1019 34328 20
207.0811 27240 16
215.0863 15016 9
217.102 14640 8
219.0817 61964 37
219.1184 88544 54
220.0858 9548 5
220.1214 16044 9
221.0974 155756 95
222.1004 21548 13
229.1026 110172 67
230.1062 19940 12
231.0815 15444 9
232.0895 149828 91
233.096 59628 36
234.1051 133244 81
235.1096 23336 14
247.1136 1637296 999
248.1169 219024 133
249.125 28128 17
252.0795 34124 20
253.0873 114460 69
254.0907 18176 11
265.0873 16068 9
265.1233 8580 5
293.1195 179140 109
294.1223 31844 19
338.1779 1246400 760
339.181 213004 129
340.1838 21380 13
//
