ACCESSION: MSBNK-Athens_Univ-AU221005
RECORD_TITLE: Olopatadine; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2016.02.22
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, 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$LINK: KEGG
D08293
CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 6.994 min
AC$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 338.178
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$SPLASH: splash10-0fw9-0690000000-20403692a9e2a6948063
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0546 C9H7+ 1 115.0542 3.54
116.059 C8[13]CH7+ 1 116.0581 7.26
117.0703 C9H9+ 1 117.0699 3.57
118.0739 C8[13]CH9+ 1 118.0738 0.67
119.0495 C8H7O+ 1 119.0491 2.64
120.0567 C8H8O+ 1 120.057 -1.92
121.0648 C8H9O+ 1 121.0648 0.04
123.0444 C7H7O2+ 1 123.0441 2.95
124.0478 C6[13]CH7O2+ 1 124.048 -1.38
127.0543 C10H7+ 1 127.0542 0.38
128.0622 C10H8+ 1 128.0621 1.21
129.07 C10H9+ 1 129.0699 1.1
130.0736 C9[13]CH9+ 1 130.0738 -1.72
131.0497 C9H7O+ 1 131.0491 4.26
131.0857 C10H11+ 1 131.0855 1.17
132.0533 C8[13]CH7O+ 1 132.053 1.94
133.0651 C9H9O+ 1 133.0648 2.06
137.0602 C8H9O2+ 1 137.0597 3.58
138.0635 C7[13]CH9O2+ 1 138.0636 -0.54
141.0703 C11H9+ 1 141.0699 3.3
142.0759 C11H10+ 1 142.0777 -12.8
143.0839 C10[13]CH10+ 1 143.0816 15.77
144.0569 C10H8O+ 1 144.057 -0.47
144.0812 C10H10N+ 2 144.0808 2.74
145.0652 C10H9O+ 1 145.0648 2.91
147.045 C9H7O2+ 1 147.0441 6.58
149.0603 C9H9O2+ 1 149.0597 4.12
152.0628 C12H8+ 1 152.0621 5.13
153.0697 C12H9+ 1 153.0699 -1.45
154.0775 C12H10+ 1 154.0777 -1.11
155.0607 C7H9NO3+ 1 155.0577 19.28
155.0854 C12H11+ 1 155.0855 -1.07
156.0795 C11H10N+ 2 156.0808 -8.27
157.0655 C11H9O+ 1 157.0648 4.25
158.097 C11H12N+ 2 158.0964 3.71
159.0803 C11H11O+ 1 159.0804 -1.19
161.06 C10H9O2+ 1 161.0597 1.58
165.0553 C9H9O3+ 2 165.0546 4.15
165.0701 C13H9+ 1 165.0699 1.26
166.0582 C8[13]CH9O3+ 1 166.0585 -1.68
166.0773 C13H10+ 1 166.0777 -2.19
167.0849 C13H11+ 1 167.0855 -3.52
168.0915 C13H12+ 1 168.0934 -11.13
169.0659 C12H9O+ 1 169.0648 6.43
170.0974 C12H12N+ 2 170.0964 5.97
171.1056 C12H13N+ 2 171.1043 7.91
172.1121 C12H14N+ 2 172.1121 -0.01
173.1203 C12H15N+ 2 173.1199 2.07
176.0621 C14H8+ 1 176.0621 0.47
177.0705 C14H9+ 1 177.0699 3.7
178.0786 C14H10+ 1 178.0777 5.24
179.0862 C14H11+ 1 179.0855 3.84
180.0898 C14H12+ 1 180.0934 -19.86
181.065 C13H9O+ 1 181.0648 0.95
181.0998 C13[13]CH12+ 1 181.0973 14.32
183.0815 C13H11O+ 1 183.0804 5.99
189.0553 C11H9O3+ 2 189.0546 3.35
189.0704 C15H9+ 1 189.0699 2.67
190.0781 C15H10+ 1 190.0777 2.25
191.0863 C15H11+ 1 191.0855 4.19
192.0914 C14[13]CH11+ 1 192.0894 10.43
193.0653 C14H9O+ 1 193.0648 2.66
193.1021 C15H13+ 1 193.1012 4.53
194.0735 C14H10O+ 1 194.0726 4.73
194.1053 C14[13]CH13+ 1 194.1051 1.32
195.0804 C14H11O+ 1 195.0804 -0.35
201.071 C16H9+ 1 201.0699 5.53
202.0788 C16H10+ 1 202.0777 5.25
203.0865 C16H11+ 1 203.0855 4.74
204.0943 C16H12+ 1 204.0934 4.44
205.0655 C15H9O+ 1 205.0648 3.23
205.1009 C16H13+ 1 205.1012 -1.23
206.0729 C15H10O+ 1 206.0726 1.19
206.107 C15[13]CH13+ 1 206.1051 9.31
207.0816 C15H11O+ 1 207.0804 5.72
208.0862 C15H12O+ 1 208.0883 -9.98
209.0939 C14[13]CH12O+ 1 209.0922 8.38
213.0723 C17H9+ 1 213.0699 11.58
214.0787 C17H10+ 1 214.0777 4.88
215.0867 C17H11+ 1 215.0855 5.58
216.0919 C16[13]CH11+ 1 216.0894 11.48
217.0667 C16H9O+ 1 217.0648 8.81
217.1019 C17H13+ 1 217.1012 3.22
218.0741 C16H10O+ 1 218.0726 6.74
218.1071 C16[13]CH13+ 1 218.1051 9.26
219.0816 C16H11O+ 1 219.0804 5.29
219.1182 C17H15+ 1 219.1168 6.37
220.0866 C15[13]CH11O+ 1 220.0843 10.1
220.1208 C16[13]CH15+ 1 220.1207 0.44
221.097 C16H13O+ 1 221.0961 4.19
222.1004 C15[13]CH13O+ 1 222.1 1.71
223.0769 C15H11O2+ 1 223.0754 6.89
224.0838 C15H12O2+ 1 224.0832 2.76
226.0788 C18H10+ 1 226.0777 5.05
227.0864 C18H11+ 1 227.0855 4
228.0945 C18H12+ 1 228.0934 5.03
229.1025 C18H13+ 1 229.1012 5.74
230.1059 C17[13]CH13+ 1 230.1051 3.59
231.082 C17H11O+ 1 231.0804 6.53
232.0893 C17H12O+ 1 232.0883 4.65
233.0955 C16[13]CH12O+ 1 233.0922 14.37
234.1033 C17H14O+ 1 234.1039 -2.71
235.1085 C16[13]CH14O+ 1 235.1078 3.1
236.085 C16H12O2+ 1 236.0832 7.62
239.0726 C18H9N+ 2 239.073 -1.52
245.0974 C18H13O+ 1 245.0961 5.43
246.1055 C18H14O+ 1 246.1039 6.38
247.1132 C18H15O+ 1 247.1117 5.84
248.1167 C17[13]CH15O+ 1 248.1156 4.08
252.0794 C16H12O3+ 2 252.0781 5.06
253.0845 C15[13]CH12O3+ 1 253.082 9.88
257.1031 C15H15NO3+ 1 257.1046 -6.07
263.0716 C20H9N+ 2 263.073 -5.07
265.0888 C20H11N+ 2 265.0886 0.93
277.0865 C18H13O3+ 2 277.0859 2.12
278.0927 C18H14O3+ 2 278.0937 -3.82
293.1181 C19H17O3+ 1 293.1172 3.03
PK$NUM_PEAK: 117
PK$PEAK: m/z int. rel.int.
115.0546 53064 317
116.059 6552 39
117.0703 22140 132
118.0739 2548 15
119.0495 14372 85
120.0567 3448 20
121.0648 6040 36
123.0444 58792 351
124.0478 3608 21
127.0543 3144 18
128.0622 31780 189
129.07 30624 183
130.0736 2872 17
131.0497 19204 114
131.0857 1200 7
132.0533 1444 8
133.0651 1232 7
137.0602 42400 253
138.0635 3520 21
141.0703 84436 504
142.0759 15372 91
143.0839 2516 15
144.0569 4976 29
144.0812 1144 6
145.0652 7364 44
147.045 3204 19
149.0603 2904 17
152.0628 4228 25
153.0697 4400 26
154.0775 1936 11
155.0607 4116 24
155.0854 1228 7
156.0795 868 5
157.0655 1948 11
158.097 2108 12
159.0803 1420 8
161.06 3336 19
165.0553 79580 475
165.0701 17504 104
166.0582 8032 48
166.0773 10000 59
167.0849 4880 29
168.0915 1044 6
169.0659 4608 27
170.0974 1908 11
171.1056 1160 6
172.1121 2356 14
173.1203 2412 14
176.0621 1172 7
177.0705 3556 21
178.0786 79020 472
179.0862 113704 679
180.0898 15712 93
181.065 2672 15
181.0998 2712 16
183.0815 928 5
189.0553 9384 56
189.0704 21172 126
190.0781 28988 173
191.0863 64268 384
192.0914 13180 78
193.0653 1560 9
193.1021 15700 93
194.0735 4704 28
194.1053 2548 15
195.0804 3372 20
201.071 1736 10
202.0788 35880 214
203.0865 85364 510
204.0943 99540 594
205.0655 19848 118
205.1009 37560 224
206.0729 15232 91
206.107 5736 34
207.0816 59620 356
208.0862 11880 71
209.0939 1988 11
213.0723 1160 6
214.0787 6160 36
215.0867 56024 334
216.0919 14044 83
217.0667 1040 6
217.1019 17264 103
218.0741 22352 133
218.1071 5076 30
219.0816 75524 451
219.1182 21520 128
220.0866 17888 106
220.1208 4148 24
221.097 22876 136
222.1004 3832 22
223.0769 1900 11
224.0838 876 5
226.0788 2540 15
227.0864 12496 74
228.0945 47124 281
229.1025 116796 698
230.1059 19432 116
231.082 108236 646
232.0893 167128 999
233.0955 49080 293
234.1033 18604 111
235.1085 2736 16
236.085 1052 6
239.0726 1532 9
245.0974 7680 45
246.1055 6916 41
247.1132 42708 255
248.1167 8236 49
252.0794 20760 124
253.0845 5776 34
257.1031 896 5
263.0716 1040 6
265.0888 1040 6
277.0865 1912 11
278.0927 912 5
293.1181 844 5
//
