ACCESSION: MSBNK-Eawag-EQ332303
RECORD_TITLE: Olopatadine; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Otto J, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3323
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$EXACT_MASS: 337.16779
CH$SMILES: CN(C)CC/C=C\1/C2=CC=CC=C2COC3=C1C=C(C=C3)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$LINK: PUBCHEM
CID:25271818
CH$LINK: INCHIKEY
JBIMVDZLSHOPLA-LSCVHKIXSA-N
CH$LINK: CHEMSPIDER
4444528
CH$LINK: COMPTOX
DTXSID3023390
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 338.1752
MS$FOCUSED_ION: PRECURSOR_M/Z 338.1751
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-015a-4890000000-5408d5e1274f9ec8ab42
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0652 C3H8N+ 1 58.0651 0.59
70.0651 C4H8N+ 1 70.0651 -0.65
71.0729 C4H9N+ 1 71.073 -0.71
72.0807 C4H10N+ 1 72.0808 -0.36
77.0383 C6H5+ 1 77.0386 -3.46
81.0334 C5H5O+ 1 81.0335 -1.62
81.0697 C6H9+ 1 81.0699 -1.56
82.065 C5H8N+ 1 82.0651 -0.92
84.0807 C5H10N+ 1 84.0808 -0.31
85.0885 C5H11N+ 1 85.0886 -0.6
86.0964 C5H12N+ 1 86.0964 0.05
91.0542 C7H7+ 1 91.0542 -0.51
93.0699 C7H9+ 1 93.0699 -0.18
95.0492 C6H7O+ 1 95.0491 0.62
103.0541 C8H7+ 1 103.0542 -1.23
105.0447 C6H5N2+ 1 105.0447 -0.04
105.0699 C8H9+ 1 105.0699 0.6
107.0492 C7H7O+ 1 107.0491 0.83
109.0648 C7H9O+ 1 109.0648 0.35
114.0913 C6H12NO+ 1 114.0913 -0.7
115.0542 C9H7+ 1 115.0542 -0.41
117.0698 C9H9+ 1 117.0699 -0.48
119.0491 C8H7O+ 1 119.0491 -0.09
120.0568 C8H8O+ 1 120.057 -1.72
121.0648 C8H9O+ 1 121.0648 -0.09
123.044 C7H7O2+ 1 123.0441 -0.45
128.0619 C10H8+ 1 128.0621 -1.11
129.0698 C10H9+ 1 129.0699 -0.36
131.0491 C9H7O+ 1 131.0491 -0.31
131.0855 C10H11+ 1 131.0855 -0.13
135.0441 C8H7O2+ 1 135.0441 0.25
137.0597 C8H9O2+ 1 137.0597 -0.19
141.0698 C11H9+ 1 141.0699 -0.69
142.0778 C11H10+ 1 142.0777 0.83
143.0856 C11H11+ 1 143.0855 0.44
145.0647 C10H9O+ 1 145.0648 -0.77
147.0439 C9H7O2+ 1 147.0441 -1.33
149.0597 C9H9O2+ 1 149.0597 0.16
153.0699 C12H9+ 1 153.0699 0.35
155.0851 C12H11+ 1 155.0855 -2.62
157.0649 C11H9O+ 1 157.0648 0.95
158.0967 C11H12N+ 1 158.0964 1.48
159.0804 C11H11O+ 1 159.0804 -0.26
161.0597 C10H9O2+ 1 161.0597 0.03
165.0546 C9H9O3+ 1 165.0546 0.12
166.0771 C13H10+ 1 166.0777 -3.56
167.0855 C13H11+ 1 167.0855 -0.28
169.0646 C12H9O+ 1 169.0648 -0.95
171.1044 C12H13N+ 1 171.1043 0.58
172.1122 C12H14N+ 1 172.1121 0.72
173.1199 C12H15N+ 1 173.1199 -0.24
174.128 C12H16N+ 1 174.1277 1.52
177.0544 C10H9O3+ 1 177.0546 -1.25
178.0773 C14H10+ 1 178.0777 -2.26
179.0699 C10H11O3+ 1 179.0703 -2.24
179.0855 C14H11+ 1 179.0855 -0.26
181.1013 C14H13+ 1 181.1012 0.46
185.1201 C13H15N+ 1 185.1199 1.29
186.1279 C13H16N+ 1 186.1277 0.88
187.0754 C12H11O2+ 1 187.0754 0.24
189.0546 C11H9O3+ 1 189.0546 0
190.0773 C15H10+ 1 190.0777 -1.85
191.0854 C15H11+ 1 191.0855 -0.45
192.093 C15H12+ 1 192.0934 -1.83
193.1011 C15H13+ 1 193.1012 -0.24
195.0801 C14H11O+ 1 195.0804 -1.6
202.0774 C16H10+ 1 202.0777 -1.3
203.0853 C16H11+ 1 203.0855 -1.36
204.0934 C16H12+ 1 204.0934 0.29
205.0647 C15H9O+ 1 205.0648 -0.64
205.1012 C16H13+ 1 205.1012 0.31
206.0731 C15H10O+ 1 206.0726 2.35
206.1088 C16H14+ 1 206.109 -1.03
207.0804 C15H11O+ 1 207.0804 -0.01
207.1172 C16H15+ 1 207.1168 1.8
208.0881 C15H12O+ 1 208.0883 -0.94
208.097 C11H14NO3+ 1 208.0968 0.77
209.0962 C15H13O+ 1 209.0961 0.66
215.0701 C13H11O3+ 1 215.0703 -0.79
215.0855 C17H11+ 1 215.0855 -0.12
216.0936 C17H12+ 1 216.0934 0.96
217.1013 C17H13+ 1 217.1012 0.61
218.0725 C16H10O+ 1 218.0726 -0.67
218.109 C17H14+ 1 218.109 0.13
219.0805 C16H11O+ 1 219.0804 0.36
219.1168 C17H15+ 1 219.1168 0.11
220.0882 C16H12O+ 1 220.0883 -0.39
221.0961 C16H13O+ 1 221.0961 0.04
223.0756 C15H11O2+ 1 223.0754 1.09
223.1113 C16H15O+ 1 223.1117 -1.8
225.091 C15H13O2+ 1 225.091 0.2
228.093 C18H12+ 1 228.0934 -1.63
229.1012 C18H13+ 1 229.1012 0.32
230.109 C18H14+ 1 230.109 -0.14
231.0803 C17H11O+ 1 231.0804 -0.57
231.1171 C18H15+ 1 231.1168 1.14
232.0883 C17H12O+ 1 232.0883 0.06
233.0961 C17H13O+ 1 233.0961 -0.05
234.1039 C17H14O+ 1 234.1039 -0.07
235.1115 C17H15O+ 1 235.1117 -1.07
236.0824 C16H12O2+ 1 236.0832 -3.18
237.0907 C16H13O2+ 1 237.091 -1.33
239.0852 C19H11+ 1 239.0855 -1.2
245.0968 C18H13O+ 1 245.0961 2.73
246.1042 C18H14O+ 1 246.1039 1.31
247.1118 C18H15O+ 1 247.1117 0.2
249.0916 C17H13O2+ 1 249.091 2.54
249.127 C18H17O+ 1 249.1274 -1.41
252.0781 C16H12O3+ 1 252.0781 -0.02
253.0859 C16H13O3+ 1 253.0859 -0.08
257.0964 C19H13O+ 1 257.0961 1.2
265.086 C17H13O3+ 1 265.0859 0.15
265.1219 C18H17O2+ 1 265.1223 -1.61
267.1015 C17H15O3+ 1 267.1016 -0.41
275.1065 C19H15O2+ 1 275.1067 -0.57
277.123 C19H17O2+ 1 277.1223 2.43
278.0936 C18H14O3+ 1 278.0937 -0.67
293.1172 C19H17O3+ 1 293.1172 -0.04
308.1284 C19H18NO3+ 1 308.1281 1.04
338.175 C21H24NO3+ 1 338.1751 -0.15
PK$NUM_PEAK: 120
PK$PEAK: m/z int. rel.int.
58.0652 103665136 317
70.0651 20636562 63
71.0729 1918450.5 5
72.0807 5623657.5 17
77.0383 790670.8 2
81.0334 405954.9 1
81.0697 682659.2 2
82.065 1985952.8 6
84.0807 155608144 476
85.0885 19926472 61
86.0964 440405.2 1
91.0542 44013516 134
93.0699 6933646 21
95.0492 3348193.2 10
103.0541 554522.2 1
105.0447 406896.1 1
105.0699 3526719.2 10
107.0492 1385961.4 4
109.0648 7639588.5 23
114.0913 520269.2 1
115.0542 39100668 119
117.0698 86043232 263
119.0491 7450991 22
120.0568 533137.8 1
121.0648 4587831 14
123.044 34802868 106
128.0619 2818386.5 8
129.0698 35700748 109
131.0491 9181315 28
131.0855 727909 2
135.0441 1459059.8 4
137.0597 51819072 158
141.0698 76435952 234
142.0778 6535962.5 20
143.0856 7838628.5 24
145.0647 1358932.5 4
147.0439 1806414 5
149.0597 3829526.8 11
153.0699 414247.2 1
155.0851 435639.1 1
157.0649 1679960.1 5
158.0967 695164.7 2
159.0804 363093.6 1
161.0597 4856910.5 14
165.0546 325959488 999
166.0771 379385.5 1
167.0855 670333.5 2
169.0646 3027433 9
171.1044 1403086.4 4
172.1122 1293144.6 3
173.1199 9589521 29
174.128 680961.3 2
177.0544 1647520.6 5
178.0773 4873779 14
179.0699 1548616 4
179.0855 24792076 75
181.1013 1325684 4
185.1201 615880.2 1
186.1279 5033285.5 15
187.0754 1866912.8 5
189.0546 6579823 20
190.0773 785625.5 2
191.0854 8722048 26
192.093 512968.2 1
193.1011 9722759 29
195.0801 456174.2 1
202.0774 2247774.2 6
203.0853 7570729 23
204.0934 13041724 39
205.0647 3584283.5 10
205.1012 16370289 50
206.0731 3295226.5 10
206.1088 513108.2 1
207.0804 14981149 45
207.1172 749660.1 2
208.0881 1296048.8 3
208.097 2967069 9
209.0962 2504496 7
215.0701 1740086 5
215.0855 8008212 24
216.0936 1872983 5
217.1013 7018142 21
218.0725 2890670 8
218.109 417553 1
219.0805 27865930 85
219.1168 39418632 120
220.0882 653869.7 2
221.0961 55365972 169
223.0756 2584768.2 7
223.1113 759029.8 2
225.091 708403 2
228.093 2615502.5 8
229.1012 56770028 173
230.109 1516705.6 4
231.0803 10329351 31
231.1171 1636672.4 5
232.0883 68019664 208
233.0961 15378641 47
234.1039 35784168 109
235.1115 732246.2 2
236.0824 498520.5 1
237.0907 476817.6 1
239.0852 401129.3 1
245.0968 3240093.2 9
246.1042 2050285.9 6
247.1118 317487104 973
249.0916 3166651.8 9
249.127 5864079.5 17
252.0781 13351036 40
253.0859 30848062 94
257.0964 2116028.8 6
265.086 3720893.2 11
265.1219 1536311.4 4
267.1015 486166.5 1
275.1065 1607086.6 4
277.123 493726.6 1
278.0936 2229863.2 6
293.1172 21190622 64
308.1284 1387273.9 4
338.175 84644776 259
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