ACCESSION: MSBNK-Athens_Univ-AU221011
RECORD_TITLE: Olopatadine; LC-ESI-QTOF; MS2; HILIC; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 6.330 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: splash10-0fc0-0690000000-a06f07be14ef789e6d07
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0554 C9H7+ 1 115.0542 9.88
116.0592 C8[13]CH7+ 1 116.0581 9.24
117.0708 C9H9+ 1 117.0699 7.77
118.0739 C8[13]CH9+ 1 118.0738 0.8
119.0499 C8H7O+ 1 119.0491 6.31
120.0568 C8H8O+ 1 120.057 -1.77
121.0655 C8H9O+ 1 121.0648 5.52
123.0449 C7H7O2+ 1 123.0441 6.99
124.0483 C6[13]CH7O2+ 1 124.048 3.13
127.0548 C10H7+ 1 127.0542 4.27
128.0629 C10H8+ 1 128.0621 6.67
129.0705 C10H9+ 1 129.0699 5.13
130.0743 C9[13]CH9+ 1 130.0738 3.83
131.0501 C9H7O+ 1 131.0491 7.17
131.0861 C10H11+ 1 131.0855 4.13
132.0534 C8[13]CH7O+ 1 132.053 2.56
133.0657 C9H9O+ 1 133.0648 6.74
137.0607 C8H9O2+ 1 137.0597 7.21
138.0641 C7[13]CH9O2+ 1 138.0636 3.59
141.0709 C11H9+ 1 141.0699 7.35
142.0763 C11H10+ 1 142.0777 -9.64
143.0841 C10[13]CH10+ 1 143.0816 17.21
144.0575 C10H8O+ 1 144.057 3.67
145.0654 C10H9O+ 1 145.0648 4
147.045 C9H7O2+ 1 147.0441 6.59
149.0605 C9H9O2+ 1 149.0597 5.36
152.0628 C12H8+ 1 152.0621 4.88
153.0703 C12H9+ 1 153.0699 2.95
154.0775 C12H10+ 1 154.0777 -1.11
155.0615 C7H9NO3+ 1 155.0577 24.38
155.0858 C12H11+ 1 155.0855 1.83
157.0658 C11H9O+ 1 157.0648 6.67
158.097 C11H12N+ 2 158.0964 3.67
159.081 C11H11O+ 1 159.0804 3.24
161.0607 C10H9O2+ 1 161.0597 6.16
165.0558 C9H9O3+ 2 165.0546 7.02
165.0705 C13H9+ 1 165.0699 3.96
166.059 C8[13]CH9O3+ 1 166.0585 2.76
166.0777 C13H10+ 1 166.0777 -0.07
167.0856 C13H11+ 1 167.0855 0.28
169.0657 C12H9O+ 1 169.0648 5.51
170.0973 C12H12N+ 2 170.0964 4.94
172.1129 C12H14N+ 2 172.1121 4.51
173.1209 C12H15N+ 2 173.1199 5.5
176.0634 C14H8+ 1 176.0621 7.5
177.0706 C14H9+ 1 177.0699 3.96
178.079 C14H10+ 1 178.0777 7.22
179.0865 C14H11+ 1 179.0855 5.65
180.0902 C14H12+ 1 180.0934 -17.38
181.066 C13H9O+ 1 181.0648 6.54
181.101 C13[13]CH12+ 1 181.0973 20.69
183.082 C13H11O+ 1 183.0804 8.73
189.0559 C11H9O3+ 2 189.0546 6.75
189.0708 C15H9+ 1 189.0699 4.68
190.0788 C15H10+ 1 190.0777 6.01
191.0867 C15H11+ 1 191.0855 6.14
192.0918 C14[13]CH11+ 1 192.0894 12.33
193.0656 C14H9O+ 1 193.0648 4.31
193.1021 C15H13+ 1 193.1012 4.78
194.0737 C14H10O+ 1 194.0726 5.64
194.1054 C14[13]CH13+ 1 194.1051 1.48
195.0813 C14H11O+ 1 195.0804 4.38
201.0707 C16H9+ 1 201.0699 4.01
202.0792 C16H10+ 1 202.0777 7.57
203.0869 C16H11+ 1 203.0855 6.81
204.0946 C16H12+ 1 204.0934 6
205.066 C15H9O+ 1 205.0648 6.08
205.1014 C16H13+ 1 205.1012 0.86
206.0735 C15H10O+ 1 206.0726 4.21
206.1073 C15[13]CH13+ 1 206.1051 11
207.0821 C15H11O+ 1 207.0804 7.87
208.0865 C15H12O+ 1 208.0883 -8.49
209.0945 C14[13]CH12O+ 1 209.0922 11.04
213.0709 C17H9+ 1 213.0699 4.84
214.0792 C17H10+ 1 214.0777 7.06
215.0873 C17H11+ 1 215.0855 8.34
216.0922 C16[13]CH11+ 1 216.0894 12.68
217.1026 C17H13+ 1 217.1012 6.62
218.0743 C16H10O+ 1 218.0726 7.57
218.1086 C16[13]CH13+ 1 218.1051 16.05
219.0821 C16H11O+ 1 219.0804 7.38
219.1184 C17H15+ 1 219.1168 7.03
220.0874 C15[13]CH11O+ 1 220.0843 13.72
220.1219 C16[13]CH15+ 1 220.1207 5.53
221.0974 C16H13O+ 1 221.0961 5.91
222.1009 C15[13]CH13O+ 1 222.1 3.92
223.0768 C15H11O2+ 1 223.0754 6.27
226.0785 C18H10+ 1 226.0777 3.62
227.0872 C18H11+ 1 227.0855 7.22
228.0952 C18H12+ 1 228.0934 8.09
229.1028 C18H13+ 1 229.1012 7.27
230.1067 C17[13]CH13+ 1 230.1051 6.96
231.0825 C17H11O+ 1 231.0804 8.77
232.0899 C17H12O+ 1 232.0883 6.89
233.0961 C17H13O+ 1 233.0961 0.23
234.104 C17H14O+ 1 234.1039 0.41
235.1085 C16[13]CH14O+ 1 235.1078 2.84
239.0717 C18H9N+ 2 239.073 -5.34
245.098 C18H13O+ 1 245.0961 7.59
246.1051 C18H14O+ 1 246.1039 4.93
247.1136 C18H15O+ 1 247.1117 7.63
248.117 C17[13]CH15O+ 1 248.1156 5.41
252.0804 C19H10N+ 2 252.0808 -1.58
253.0852 C18[13]CH10N+ 1 253.0847 2.19
263.072 C20H9N+ 2 263.073 -3.57
265.0874 C20H11N+ 2 265.0886 -4.41
277.0882 C21H11N+ 2 277.0886 -1.33
278.0948 C18H14O3+ 2 278.0937 3.67
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
115.0554 197972 324
116.0592 17900 29
117.0708 70136 115
118.0739 7456 12
119.0499 51052 83
120.0568 11296 18
121.0655 19300 31
123.0449 197372 323
124.0483 13652 22
127.0548 11380 18
128.0629 108300 177
129.0705 99008 162
130.0743 10244 16
131.0501 61704 101
131.0861 4044 6
132.0534 6696 10
133.0657 3520 5
137.0607 143140 234
138.0641 10428 17
141.0709 283672 465
142.0763 41556 68
143.0841 6624 10
144.0575 16040 26
145.0654 20060 32
147.045 9752 15
149.0605 6124 10
152.0628 11244 18
153.0703 14940 24
154.0775 3960 6
155.0615 11132 18
155.0858 3860 6
157.0658 5624 9
158.097 6624 10
159.081 3552 5
161.0607 10028 16
165.0558 257648 422
165.0705 45788 75
166.059 21180 34
166.0777 30852 50
167.0856 15260 25
169.0657 15188 24
170.0973 5696 9
172.1129 5956 9
173.1209 5376 8
176.0634 4148 6
177.0706 11648 19
178.079 260088 426
179.0865 398892 654
180.0902 48808 80
181.066 6504 10
181.101 7612 12
183.082 3568 5
189.0559 30364 49
189.0708 61248 100
190.0788 96400 158
191.0867 214160 351
192.0918 37076 60
193.0656 4908 8
193.1021 51340 84
194.0737 16100 26
194.1054 6952 11
195.0813 9924 16
201.0707 6052 9
202.0792 109720 179
203.0869 306560 502
204.0946 369024 605
205.066 62092 101
205.1014 115424 189
206.0735 45236 74
206.1073 17844 29
207.0821 194532 319
208.0865 37304 61
209.0945 5260 8
213.0709 3704 6
214.0792 18668 30
215.0873 190388 312
216.0922 41296 67
217.1026 50144 82
218.0743 71848 117
218.1086 15220 24
219.0821 235384 386
219.1184 69528 114
220.0874 52144 85
220.1219 11328 18
221.0974 77936 127
222.1009 12832 21
223.0768 6068 9
226.0785 6480 10
227.0872 36088 59
228.0952 181144 297
229.1028 412520 676
230.1067 66092 108
231.0825 373424 612
232.0899 609084 999
233.0961 174764 286
234.104 52884 86
235.1085 8092 13
239.0717 3532 5
245.098 24192 39
246.1051 19476 31
247.1136 151900 249
248.117 28048 46
252.0804 71812 117
253.0852 17576 28
263.072 3812 6
265.0874 4252 6
277.0882 5676 9
278.0948 3056 5
//
