ACCESSION: MSBNK-Athens_Univ-AU221004
RECORD_TITLE: Olopatadine; LC-ESI-QTOF; MS2; CE: 40 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 40 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$CHROMATOGRAPHY: RETENTION_TIME 6.986 min
AC$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 338.1779
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$SPLASH: splash10-016s-0690000000-d2686bcc07833ec6a7c5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0547 C9H7+ 1 115.0542 4.27
116.0585 C8[13]CH7+ 1 116.0581 3.59
117.0704 C9H9+ 1 117.0699 4.07
118.0738 C8[13]CH9+ 1 118.0738 0.51
119.0496 C8H7O+ 1 119.0491 3.93
120.0541 C7[13]CH7O+ 1 120.053 8.84
121.0651 C8H9O+ 1 121.0648 2.67
123.0445 C7H7O2+ 1 123.0441 3.87
124.0479 C6[13]CH7O2+ 1 124.048 -0.36
128.0624 C10H8+ 1 128.0621 2.67
129.0701 C10H9+ 1 129.0699 1.75
130.0735 C9[13]CH9+ 1 130.0738 -1.9
131.0496 C9H7O+ 1 131.0491 3.58
131.0853 C10H11+ 1 131.0855 -1.89
132.0537 C8[13]CH7O+ 1 132.053 4.87
137.0602 C8H9O2+ 1 137.0597 3.63
138.0633 C7[13]CH9O2+ 1 138.0636 -2.26
141.0704 C11H9+ 1 141.0699 4.01
142.0759 C10[13]CH9+ 1 142.0738 15.19
143.0851 C11H11+ 1 143.0855 -3.32
145.0651 C10H9O+ 1 145.0648 2.11
147.0443 C9H7O2+ 1 147.0441 1.92
149.0601 C9H9O2+ 1 149.0597 2.45
153.0701 C12H9+ 1 153.0699 1.23
155.0606 C7H9NO3+ 1 155.0577 18.83
157.0653 C11H9O+ 1 157.0648 3.5
158.0966 C11H12N+ 2 158.0964 0.96
161.0604 C10H9O2+ 1 161.0597 4.29
165.0555 C9H9O3+ 2 165.0546 5.13
166.0589 C8[13]CH9O3+ 1 166.0585 2.46
166.0782 C13H10+ 1 166.0777 3.07
167.0604 C9H9O2[18]O+ 1 167.0594 5.88
167.086 C13H11+ 1 167.0855 2.99
169.0655 C12H9O+ 1 169.0648 4.44
171.105 C12H13N+ 2 171.1043 4.55
172.1122 C12H14N+ 2 172.1121 0.71
173.1199 C12H15N+ 2 173.1199 0.16
178.0783 C14H10+ 1 178.0777 3.31
179.0863 C14H11+ 1 179.0855 4.58
180.0898 C13[13]CH11+ 1 180.0894 2.2
181.1008 C14H13+ 1 181.1012 -2.33
186.128 C13H16N+ 2 186.1277 1.48
187.0758 C12H11O2+ 1 187.0754 2.52
189.0555 C11H9O3+ 2 189.0546 4.4
189.0698 C15H9+ 1 189.0699 -0.41
190.0599 C10[13]CH9O3+ 1 190.0585 7.44
190.0784 C15H10+ 1 190.0777 3.87
191.0865 C15H11+ 1 191.0855 5.2
192.0911 C14[13]CH11+ 1 192.0894 8.78
193.1019 C15H13+ 1 193.1012 3.65
194.0738 C14H10O+ 1 194.0726 6.1
194.1061 C14[13]CH13+ 1 194.1051 5.24
195.0813 C14H11O+ 1 195.0804 4.52
202.0785 C16H10+ 1 202.0777 4.18
203.0863 C16H11+ 1 203.0855 3.64
204.0945 C16H12+ 1 204.0934 5.71
205.0661 C15H9O+ 1 205.0648 6.24
205.1015 C16H13+ 1 205.1012 1.44
206.0735 C15H10O+ 1 206.0726 4.22
206.1064 C15[13]CH13+ 1 206.1051 6.42
207.0815 C15H11O+ 1 207.0804 4.96
208.0875 C14[13]CH11O+ 1 208.0843 15.4
209.0967 C15H13O+ 1 209.0961 2.77
214.0802 C17H10+ 1 214.0777 11.57
215.0865 C17H11+ 1 215.0855 4.37
216.0925 C17H12+ 1 216.0934 -4.07
217.1022 C17H13+ 1 217.1012 4.94
218.0734 C16H10O+ 1 218.0726 3.37
218.1079 C16[13]CH13+ 1 218.1051 12.87
219.0815 C16H11O+ 1 219.0804 5.01
219.1181 C17H15+ 1 219.1168 5.9
220.0865 C15[13]CH11O+ 1 220.0843 9.88
220.1215 C16[13]CH15+ 1 220.1207 3.71
221.0972 C16H13O+ 1 221.0961 5.03
222.1005 C16H14O+ 1 222.1039 -15.23
223.077 C15H11O2+ 1 223.0754 7.3
223.1107 C15[13]CH14O+ 1 223.1078 13.1
225.0924 C15H13O2+ 1 225.091 6.26
227.0869 C18H11+ 1 227.0855 6.17
228.0941 C18H12+ 1 228.0934 3.18
229.1027 C18H13+ 1 229.1012 6.73
230.1063 C18H14+ 1 230.109 -11.7
231.0818 C17H11O+ 1 231.0804 6.04
231.1159 C17[13]CH14+ 1 231.1129 12.75
232.0898 C17H12O+ 1 232.0883 6.69
233.0958 C17H13O+ 1 233.0961 -1.06
234.1046 C17H14O+ 1 234.1039 3.06
235.1086 C16[13]CH14O+ 1 235.1078 3.5
239.0722 C18H9N+ 2 239.073 -3.33
245.0973 C18H13O+ 1 245.0961 4.86
246.1039 C18H14O+ 1 246.1039 -0.25
247.1136 C18H15O+ 1 247.1117 7.69
248.1167 C18H16O+ 1 248.1196 -11.37
249.0926 C17H13O2+ 1 249.091 6.5
249.1221 C17[13]CH16O+ 1 249.1235 -5.52
252.0794 C19H10N+ 2 252.0808 -5.31
253.0869 C16H13O3+ 2 253.0859 3.93
254.0895 C15[13]CH13O3+ 1 254.0898 -1.19
257.1007 C15H15NO3+ 2 257.1046 -15.21
265.0871 C17H13O3+ 2 265.0859 4.46
275.1091 C19H15O2+ 1 275.1067 8.96
278.0956 C21H12N+ 2 278.0964 -3.15
293.119 C19H17O3+ 1 293.1172 6.12
294.1226 C18[13]CH17O3+ 1 294.1211 5.1
338.177 C21H24NO3+ 1 338.1751 5.66
339.1786 C20[13]CH24NO3+ 1 339.179 -1.11
PK$NUM_PEAK: 106
PK$PEAK: m/z int. rel.int.
115.0547 46332 148
116.0585 4224 13
117.0704 33452 106
118.0738 2804 8
119.0496 14348 45
120.0541 1840 5
121.0651 5856 18
123.0445 61444 196
124.0479 4112 13
128.0624 18660 59
129.0701 36720 117
130.0735 3668 11
131.0496 16680 53
131.0853 1596 5
132.0537 1752 5
137.0602 68768 219
138.0633 4772 15
141.0704 91400 292
142.0759 17380 55
143.0851 6452 20
145.0651 4300 13
147.0443 2748 8
149.0601 4832 15
153.0701 2920 9
155.0606 1920 6
157.0653 1960 6
158.0966 2884 9
161.0604 7364 23
165.0555 312420 999
166.0589 23580 75
166.0782 4412 14
167.0604 2592 8
167.086 3188 10
169.0655 5960 19
171.105 1672 5
172.1122 3088 9
173.1199 7808 24
178.0783 27544 88
179.0863 79540 254
180.0898 9628 30
181.1008 2736 8
186.128 3164 10
187.0758 2576 8
189.0555 12308 39
189.0698 4300 13
190.0599 1952 6
190.0784 8072 25
191.0865 30972 99
192.0911 6052 19
193.1019 20648 66
194.0738 2432 7
194.1061 2740 8
195.0813 2580 8
202.0785 9512 30
203.0863 27912 89
204.0945 56228 179
205.0661 10644 34
205.1015 32992 105
206.0735 10904 34
206.1064 6264 20
207.0815 35580 113
208.0875 8656 27
209.0967 2560 8
214.0802 2284 7
215.0865 24648 78
216.0925 8760 28
217.1022 13976 44
218.0734 13268 42
218.1079 4400 14
219.0815 68716 219
219.1181 56612 181
220.0865 11500 36
220.1215 9276 29
221.0972 65768 210
222.1005 10304 32
223.077 4976 15
223.1107 1644 5
225.0924 2716 8
227.0869 2908 9
228.0941 15876 50
229.1027 128944 412
230.1063 24672 78
231.0818 38600 123
231.1159 2276 7
232.0898 178832 571
233.0958 57584 184
234.1046 42420 135
235.1086 7652 24
239.0722 1576 5
245.0973 6632 21
246.1039 6980 22
247.1136 278708 891
248.1167 46012 147
249.0926 1592 5
249.1221 4276 13
252.0794 29728 95
253.0869 26012 83
254.0895 4188 13
257.1007 2500 7
265.0871 3948 12
275.1091 1616 5
278.0956 2880 9
293.119 10240 32
294.1226 2176 6
338.177 12728 40
339.1786 3112 9
//
