ACCESSION: MSBNK-Athens_Univ-AU221010
RECORD_TITLE: Olopatadine; LC-ESI-QTOF; MS2; HILIC; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 6.381 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$FOCUSED_ION: BASE_PEAK 338.1793
MS$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: splash10-016s-0690000000-ffc98449c18e8eaf175d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0551 C9H7+ 1 115.0542 7.79
116.0588 C8[13]CH7+ 1 116.0581 5.46
117.0708 C9H9+ 1 117.0699 7.56
118.0737 C8[13]CH9+ 1 118.0738 -0.99
119.0498 C8H7O+ 1 119.0491 5.72
121.0654 C8H9O+ 1 121.0648 5.4
123.045 C7H7O2+ 1 123.0441 7.52
124.0481 C6[13]CH7O2+ 1 124.048 1.2
127.0546 C10H7+ 1 127.0542 3
128.0628 C10H8+ 1 128.0621 5.86
129.0707 C10H9+ 1 129.0699 6.76
130.074 C9[13]CH9+ 1 130.0738 1.43
131.0499 C9H7O+ 1 131.0491 5.77
131.0869 C10H11+ 1 131.0855 10.48
137.0606 C8H9O2+ 1 137.0597 6.4
138.0639 C7[13]CH9O2+ 1 138.0636 1.94
141.0708 C11H9+ 1 141.0699 6.35
142.0763 C10[13]CH9+ 1 142.0738 17.6
143.0861 C11H11+ 1 143.0855 3.74
145.0655 C10H9O+ 1 145.0648 4.85
147.0451 C9H7O2+ 1 147.0441 7.03
149.0608 C9H9O2+ 1 149.0597 7.38
153.0707 C12H9+ 1 153.0699 5.09
155.0612 C7H9NO3+ 1 155.0577 22.57
157.0651 C11H9O+ 1 157.0648 1.76
158.0969 C11H12N+ 2 158.0964 2.82
161.0602 C10H9O2+ 1 161.0597 3.33
165.0558 C9H9O3+ 2 165.0546 7.24
166.059 C8[13]CH9O3+ 1 166.0585 2.85
166.0774 C13H10+ 1 166.0777 -1.7
167.0614 C7[13]C2H9O3+ 1 167.0619 -3.06
167.0853 C13H11+ 1 167.0855 -1.34
169.0657 C12H9O+ 1 169.0648 5.36
171.1057 C12H13N+ 2 171.1043 8.59
172.1125 C12H14N+ 2 172.1121 2.21
173.1207 C12H15N+ 2 173.1199 4.68
174.126 C9H18O3+ 2 174.125 5.31
178.0785 C14H10+ 1 178.0777 4.5
179.0866 C14H11+ 1 179.0855 6.14
180.0903 C13[13]CH11+ 1 180.0894 4.88
181.1013 C14H13+ 1 181.1012 0.44
186.129 C13H16N+ 2 186.1277 7.1
187.0764 C12H11O2+ 1 187.0754 5.75
189.0558 C11H9O3+ 2 189.0546 6.22
189.0698 C15H9+ 1 189.0699 -0.35
190.0789 C15H10+ 1 190.0777 6.24
191.0864 C15H11+ 1 191.0855 4.67
192.0913 C14[13]CH11+ 1 192.0894 9.85
193.1023 C15H13+ 1 193.1012 5.68
194.074 C14H10O+ 1 194.0726 7.06
194.1058 C14[13]CH13+ 1 194.1051 3.51
195.081 C14H11O+ 1 195.0804 3.07
202.079 C16H10+ 1 202.0777 6.67
203.0868 C16H11+ 1 203.0855 6.18
204.0946 C16H12+ 1 204.0934 6.05
205.0661 C15H9O+ 1 205.0648 6.48
205.1017 C16H13+ 1 205.1012 2.33
206.0735 C15H10O+ 1 206.0726 4.15
206.107 C15[13]CH13+ 1 206.1051 9.35
207.0818 C15H11O+ 1 207.0804 6.77
208.0874 C14[13]CH11O+ 1 208.0843 14.47
209.0965 C15H13O+ 1 209.0961 2.08
214.0789 C17H10+ 1 214.0777 5.6
215.0868 C17H11+ 1 215.0855 6
216.0934 C16[13]CH11+ 1 216.0894 18.4
217.1025 C17H13+ 1 217.1012 5.95
218.074 C16H10O+ 1 218.0726 6.23
218.1089 C16[13]CH13+ 1 218.1051 17.54
219.082 C16H11O+ 1 219.0804 6.94
219.1184 C17H15+ 1 219.1168 7.1
220.0865 C15[13]CH11O+ 1 220.0843 9.66
220.1216 C16[13]CH15+ 1 220.1207 3.79
221.0978 C16H13O+ 1 221.0961 7.91
222.1008 C15[13]CH13O+ 1 222.1 3.48
223.0773 C15H11O2+ 1 223.0754 8.57
225.0921 C15H13O2+ 1 225.091 5.04
227.0867 C18H11+ 1 227.0855 5.04
228.0944 C18H12+ 1 228.0934 4.67
229.103 C18H13+ 1 229.1012 8.01
230.1069 C18H14+ 1 230.109 -9.1
231.0822 C17H11O+ 1 231.0804 7.69
231.1131 C17[13]CH14+ 1 231.1129 0.74
232.0901 C17H12O+ 1 232.0883 7.9
233.0958 C16[13]CH12O+ 1 233.0922 15.72
234.105 C17H14O+ 1 234.1039 4.8
235.109 C16[13]CH14O+ 1 235.1078 5.22
245.0975 C18H13O+ 1 245.0961 5.65
246.1049 C18H14O+ 1 246.1039 3.86
247.1139 C18H15O+ 1 247.1117 8.59
248.1171 C18H16O+ 1 248.1196 -10
249.1238 C17[13]CH16O+ 1 249.1235 1.43
252.0798 C19H10N+ 2 252.0808 -3.83
253.0868 C16H13O3+ 2 253.0859 3.59
254.0899 C15[13]CH13O3+ 1 254.0898 0.19
257.1008 C15H15NO3+ 2 257.1046 -14.86
265.0874 C20H11N+ 2 265.0886 -4.61
278.095 C18H14O3+ 2 278.0937 4.39
293.1192 C19H17O3+ 1 293.1172 6.73
294.1215 C18[13]CH17O3+ 1 294.1211 1.37
338.1776 C21H24NO3+ 1 338.1751 7.44
339.18 C20[13]CH24NO3+ 1 339.179 3.08
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
115.0551 68660 127
116.0588 7892 14
117.0708 52460 97
118.0737 5596 10
119.0498 22016 40
121.0654 9212 17
123.045 99464 185
124.0481 6644 12
127.0546 2808 5
128.0628 31384 58
129.0707 65224 121
130.074 7060 13
131.0499 25576 47
131.0869 2684 4
137.0606 102348 190
138.0639 7180 13
141.0708 167220 311
142.0763 28252 52
143.0861 8612 16
145.0655 5840 10
147.0451 3852 7
149.0608 7016 13
153.0707 3940 7
155.0612 3396 6
157.0651 3284 6
158.0969 3728 6
161.0602 10412 19
165.0558 536732 999
166.059 42472 79
166.0774 6376 11
167.0614 3536 6
167.0853 4104 7
169.0657 8888 16
171.1057 3164 5
172.1125 4824 8
173.1207 11876 22
174.126 2780 5
178.0785 41440 77
179.0866 137900 256
180.0903 17748 33
181.1013 4760 8
186.129 4412 8
187.0764 3912 7
189.0558 16664 31
189.0698 5920 11
190.0789 12364 23
191.0864 49900 92
192.0913 11144 20
193.1023 32068 59
194.074 3888 7
194.1058 4840 9
195.081 3884 7
202.079 15168 28
203.0868 45628 84
204.0946 86212 160
205.0661 20176 37
205.1017 53388 99
206.0735 18364 34
206.107 10692 19
207.0818 64060 119
208.0874 12732 23
209.0965 3760 6
214.0789 2852 5
215.0868 39252 73
216.0934 11608 21
217.1025 22308 41
218.074 19428 36
218.1089 6536 12
219.082 112408 209
219.1184 85848 159
220.0865 22812 42
220.1216 15188 28
221.0978 106536 198
222.1008 16600 30
223.0773 6448 12
225.0921 4128 7
227.0867 4980 9
228.0944 29324 54
229.103 213596 397
230.1069 39840 74
231.0822 67856 126
231.1131 4388 8
232.0901 307884 573
233.0958 84212 156
234.105 66124 123
235.109 12988 24
245.0975 10100 18
246.1049 9368 17
247.1139 481712 896
248.1171 71364 132
249.1238 7416 13
252.0798 47288 88
253.0868 40680 75
254.0899 8016 14
257.1008 3800 7
265.0874 6392 11
278.095 5748 10
293.1192 16248 30
294.1215 3236 6
338.1776 20856 38
339.18 4556 8
//
