ACCESSION: MSBNK-Eawag-EQ332306
RECORD_TITLE: Olopatadine; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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: splash10-0frx-5960000000-9b3e25cd1765878b5709
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0387 C4H5+ 1 53.0386 1.95
56.0495 C3H6N+ 1 56.0495 0.97
58.0652 C3H8N+ 1 58.0651 0.76
63.0229 C5H3+ 1 63.0229 -0.58
65.0386 C5H5+ 1 65.0386 0.05
67.0542 C5H7+ 1 67.0542 -0.1
68.0494 C4H6N+ 1 68.0495 -0.38
69.0335 C4H5O+ 1 69.0335 0.13
69.0573 C4H7N+ 1 69.0573 0.28
70.0651 C4H8N+ 1 70.0651 -0.22
71.0127 C3H3O2+ 1 71.0128 -0.08
71.0729 C4H9N+ 1 71.073 -0.29
72.0808 C4H10N+ 1 72.0808 -0.08
77.0386 C6H5+ 1 77.0386 -0.35
78.0464 C6H6+ 1 78.0464 0.36
79.0542 C6H7+ 1 79.0542 -0.21
81.0336 C5H5O+ 1 81.0335 0.97
81.0699 C6H9+ 1 81.0699 0.04
82.0651 C5H8N+ 1 82.0651 -0.19
84.0808 C5H10N+ 1 84.0808 -0.07
85.0886 C5H11N+ 1 85.0886 -0.24
89.0386 C7H5+ 1 89.0386 0.38
91.0542 C7H7+ 1 91.0542 -0.18
92.062 C7H8+ 1 92.0621 -0.02
93.0698 C7H9+ 1 93.0699 -0.39
94.0413 C6H6O+ 1 94.0413 -0.07
95.0491 C6H7O+ 1 95.0491 -0.22
102.0464 C8H6+ 1 102.0464 -0.11
103.0542 C8H7+ 1 103.0542 0.23
104.0621 C8H8+ 1 104.0621 0.37
105.0447 C6H5N2+ 1 105.0447 0.24
105.0699 C8H9+ 1 105.0699 -0.06
107.0492 C7H7O+ 1 107.0491 0.18
109.0648 C7H9O+ 1 109.0648 0.45
115.0542 C9H7+ 1 115.0542 -0.23
116.0619 C9H8+ 1 116.0621 -0.96
117.0698 C9H9+ 1 117.0699 -0.48
119.0492 C8H7O+ 1 119.0491 0.16
120.057 C8H8O+ 1 120.057 -0.14
121.0647 C8H9O+ 1 121.0648 -0.92
123.044 C7H7O2+ 1 123.0441 -0.29
127.054 C10H7+ 1 127.0542 -1.71
128.062 C10H8+ 1 128.0621 -0.25
129.0699 C10H9+ 1 129.0699 -0.05
131.0492 C9H7O+ 1 131.0491 0.14
133.0647 C9H9O+ 1 133.0648 -0.39
137.0597 C8H9O2+ 1 137.0597 0.1
141.0698 C11H9+ 1 141.0699 -0.47
142.0778 C11H10+ 1 142.0777 0.41
143.0731 C10H9N+ 1 143.073 0.97
144.057 C10H8O+ 1 144.057 0.44
145.0648 C10H9O+ 1 145.0648 -0.08
147.044 C9H7O2+ 1 147.0441 -0.31
152.0621 C12H8+ 1 152.0621 0.05
153.0699 C12H9+ 1 153.0699 -0.11
154.0776 C12H10+ 1 154.0777 -0.4
155.0605 C10H7N2+ 1 155.0604 0.49
155.0855 C12H11+ 1 155.0855 -0.37
156.0807 C11H10N+ 1 156.0808 -0.23
158.0964 C11H12N+ 1 158.0964 -0.04
161.0599 C10H9O2+ 1 161.0597 1.27
164.0616 C13H8+ 1 164.0621 -2.63
165.0548 C9H9O3+ 1 165.0546 1.09
165.0699 C13H9+ 1 165.0699 0.14
166.0777 C13H10+ 1 166.0777 -0.13
167.0854 C13H11+ 1 167.0855 -0.76
169.0647 C12H9O+ 1 169.0648 -0.36
170.0964 C12H12N+ 1 170.0964 -0.03
172.1124 C12H14N+ 1 172.1121 2.12
176.0617 C14H8+ 1 176.0621 -1.77
177.0699 C14H9+ 1 177.0699 -0.15
178.0777 C14H10+ 1 178.0777 -0.01
179.0855 C14H11+ 1 179.0855 -0.21
180.0933 C14H12+ 1 180.0934 -0.51
181.065 C13H9O+ 1 181.0648 1.15
181.1012 C14H13+ 1 181.1012 0.02
189.0699 C15H9+ 1 189.0699 0.07
190.0777 C15H10+ 1 190.0777 -0.06
191.0855 C15H11+ 1 191.0855 0.07
192.0933 C15H12+ 1 192.0934 -0.53
193.0646 C14H9O+ 1 193.0648 -0.84
193.101 C15H13+ 1 193.1012 -0.86
194.0726 C14H10O+ 1 194.0726 -0.34
195.0804 C14H11O+ 1 195.0804 -0.16
201.0696 C16H9+ 1 201.0699 -1.53
202.0777 C16H10+ 1 202.0777 -0.26
203.0855 C16H11+ 1 203.0855 -0.38
204.0935 C16H12+ 1 204.0934 0.58
205.0649 C15H9O+ 1 205.0648 0.48
205.1011 C16H13+ 1 205.1012 -0.28
206.0726 C15H10O+ 1 206.0726 -0.32
207.0805 C15H11O+ 1 207.0804 0.28
208.0887 C15H12O+ 1 208.0883 1.99
213.0699 C17H9+ 1 213.0699 -0.13
214.0777 C17H10+ 1 214.0777 0.09
215.0856 C17H11+ 1 215.0855 0.43
216.0938 C17H12+ 1 216.0934 1.94
217.0644 C16H9O+ 1 217.0648 -1.76
217.101 C17H13+ 1 217.1012 -0.72
218.0727 C16H10O+ 1 218.0726 0.38
219.0805 C16H11O+ 1 219.0804 0.18
220.0885 C16H12O+ 1 220.0883 1.29
221.0967 C16H13O+ 1 221.0961 2.66
226.0777 C18H10+ 1 226.0777 0.08
227.0855 C18H11+ 1 227.0855 -0.03
228.0933 C18H12+ 1 228.0934 -0.01
229.1013 C18H13+ 1 229.1012 0.41
230.1091 C18H14+ 1 230.109 0.6
231.0805 C17H11O+ 1 231.0804 0.3
232.0883 C17H12O+ 1 232.0883 0.19
233.0961 C17H13O+ 1 233.0961 0.12
245.0963 C18H13O+ 1 245.0961 0.89
246.1042 C18H14O+ 1 246.1039 0.95
263.0712 C17H11O3+ 1 263.0703 3.49
PK$NUM_PEAK: 114
PK$PEAK: m/z int. rel.int.
53.0387 327550.4 2
56.0495 397984.4 2
58.0652 43120552 319
63.0229 529846.4 3
65.0386 15460220 114
67.0542 13472396 99
68.0494 372859.2 2
69.0335 1296818.5 9
69.0573 1217137.6 9
70.0651 23180790 171
71.0127 2452923.8 18
71.0729 637862.6 4
72.0808 2303192.2 17
77.0386 7866854.5 58
78.0464 1454297.4 10
79.0542 10370446 76
81.0336 1325591.1 9
81.0699 9599754 71
82.0651 3779630.8 28
84.0808 41794924 310
85.0886 1561013.9 11
89.0386 1537638.6 11
91.0542 134672000 999
92.062 2795039.2 20
93.0698 4589290 34
94.0413 4038965.8 29
95.0491 34199908 253
102.0464 742113.8 5
103.0542 6593326 48
104.0621 1867457.1 13
105.0447 10047545 74
105.0699 4063930.5 30
107.0492 4865654 36
109.0648 10674881 79
115.0542 107350688 796
116.0619 3624365.8 26
117.0698 31027350 230
119.0492 10480855 77
120.057 6385591 47
121.0647 3788412.8 28
123.044 33930364 251
127.054 1597026.9 11
128.062 30012180 222
129.0699 16357488 121
131.0492 14960072 110
133.0647 609891.2 4
137.0597 10877699 80
141.0698 42412344 314
142.0778 2286596.8 16
143.0731 508856.5 3
144.057 5540645 41
145.0648 6012289.5 44
147.044 1221278 9
152.0621 5193736 38
153.0699 3459795.8 25
154.0776 414709.9 3
155.0605 5752630 42
155.0855 586117 4
156.0807 371819.6 2
158.0964 462438.1 3
161.0599 1178674.8 8
164.0616 665969.8 4
165.0548 4314064 32
165.0699 24013940 178
166.0777 5113428 37
167.0854 1492350.2 11
169.0647 1380772.2 10
170.0964 628262.7 4
172.1124 424324.1 3
176.0617 2635441.2 19
177.0699 4730693.5 35
178.0777 81848824 607
179.0855 37451820 277
180.0933 385851.5 2
181.065 471193 3
181.1012 459220.6 3
189.0699 37183784 275
190.0777 26923824 199
191.0855 29543988 219
192.0933 2693126.2 19
193.0646 307999.9 2
193.101 1411267.2 10
194.0726 3441293 25
195.0804 616795.4 4
201.0696 2802257.5 20
202.0777 46866300 347
203.0855 76220240 565
204.0935 25700494 190
205.0649 12211002 90
205.1011 4253427.5 31
206.0726 2798921.2 20
207.0805 22814546 169
208.0887 478811.4 3
213.0699 3667113.8 27
214.0777 3646911.5 27
215.0856 43677672 324
216.0938 2407155.2 17
217.0644 651250.5 4
217.101 4690669 34
218.0727 15464235 114
219.0805 15609430 115
220.0885 1901350.1 14
221.0967 1268958 9
226.0777 5041560 37
227.0855 16644462 123
228.0933 41242176 305
229.1013 18021246 133
230.1091 375176 2
231.0805 78377376 581
232.0883 14637533 108
233.0961 4984126 36
245.0963 3217660.5 23
246.1042 653373.1 4
263.0712 382673.9 2
//
