ACCESSION: MSBNK-Eawag-EQ332305
RECORD_TITLE: Olopatadine; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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: splash10-00lu-4960000000-d57d90bc4e9b3f57c2fa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0387 C4H5+ 1 53.0386 1.57
56.0496 C3H6N+ 1 56.0495 2.22
57.0574 C3H7N+ 1 57.0573 1.57
58.0652 C3H8N+ 1 58.0651 0.76
63.0229 C5H3+ 1 63.0229 -0.42
65.0385 C5H5+ 1 65.0386 -0.87
67.0542 C5H7+ 1 67.0542 -0.1
68.0495 C4H6N+ 1 68.0495 0.65
69.0334 C4H5O+ 1 69.0335 -0.89
69.0572 C4H7N+ 1 69.0573 -1.17
70.0651 C4H8N+ 1 70.0651 -0.37
71.0127 C3H3O2+ 1 71.0128 -0.5
71.0729 C4H9N+ 1 71.073 -0.29
72.0807 C4H10N+ 1 72.0808 -0.36
77.0386 C6H5+ 1 77.0386 0.17
78.0464 C6H6+ 1 78.0464 -0.02
79.0542 C6H7+ 1 79.0542 -0.34
81.0699 C6H9+ 1 81.0699 -0.21
82.0652 C5H8N+ 1 82.0651 0.42
84.0808 C5H10N+ 1 84.0808 -0.19
85.0886 C5H11N+ 1 85.0886 -0.48
89.0383 C7H5+ 1 89.0386 -3.33
91.0542 C7H7+ 1 91.0542 -0.4
92.0619 C7H8+ 1 92.0621 -1.1
93.0698 C7H9+ 1 93.0699 -0.39
94.0413 C6H6O+ 1 94.0413 -0.7
95.0491 C6H7O+ 1 95.0491 -0.22
103.0542 C8H7+ 1 103.0542 -0.36
104.0621 C8H8+ 1 104.0621 0.27
105.0447 C6H5N2+ 1 105.0447 -0.52
105.0699 C8H9+ 1 105.0699 -0.25
107.0492 C7H7O+ 1 107.0491 0.74
109.0648 C7H9O+ 1 109.0648 -0.2
115.0542 C9H7+ 1 115.0542 -0.32
116.062 C9H8+ 1 116.0621 -0.1
117.0698 C9H9+ 1 117.0699 -0.48
119.0491 C8H7O+ 1 119.0491 -0.01
120.0569 C8H8O+ 1 120.057 -0.3
121.0647 C8H9O+ 1 121.0648 -0.42
123.044 C7H7O2+ 1 123.0441 -0.54
127.0541 C10H7+ 1 127.0542 -1.39
128.062 C10H8+ 1 128.0621 -0.4
129.0698 C10H9+ 1 129.0699 -0.28
131.0491 C9H7O+ 1 131.0491 -0.09
133.0649 C9H9O+ 1 133.0648 0.74
135.0442 C8H7O2+ 1 135.0441 0.92
137.0597 C8H9O2+ 1 137.0597 -0.19
141.0698 C11H9+ 1 141.0699 -0.54
142.0778 C11H10+ 1 142.0777 0.76
143.0856 C11H11+ 1 143.0855 0.86
144.0573 C10H8O+ 1 144.057 1.97
145.0649 C10H9O+ 1 145.0648 0.68
147.0444 C9H7O2+ 1 147.0441 2.2
149.0598 C9H9O2+ 1 149.0597 0.77
152.0619 C12H8+ 1 152.0621 -1.26
153.0698 C12H9+ 1 153.0699 -0.5
154.0779 C12H10+ 1 154.0777 1.09
155.0493 C11H7O+ 1 155.0491 1.09
155.0603 C10H7N2+ 1 155.0604 -0.55
155.0856 C12H11+ 1 155.0855 0.41
156.0807 C11H10N+ 1 156.0808 -0.42
157.065 C11H9O+ 1 157.0648 1.14
158.0964 C11H12N+ 1 158.0964 0.03
161.0595 C10H9O2+ 1 161.0597 -1.28
165.0547 C9H9O3+ 1 165.0546 0.36
165.0698 C13H9+ 1 165.0699 -0.46
166.0775 C13H10+ 1 166.0777 -0.97
167.0857 C13H11+ 1 167.0855 0.98
169.0651 C12H9O+ 1 169.0648 1.77
170.0962 C12H12N+ 1 170.0964 -1.56
172.1116 C12H14N+ 1 172.1121 -2.59
173.1203 C12H15N+ 1 173.1199 2.48
176.0626 C14H8+ 1 176.0621 3.17
177.0699 C14H9+ 1 177.0699 -0.15
178.0777 C14H10+ 1 178.0777 -0.12
179.0855 C14H11+ 1 179.0855 -0.26
180.0934 C14H12+ 1 180.0934 0.27
181.0647 C13H9O+ 1 181.0648 -0.28
181.1011 C14H13+ 1 181.1012 -0.31
189.0553 C11H9O3+ 1 189.0546 3.75
189.0698 C15H9+ 1 189.0699 -0.41
190.0777 C15H10+ 1 190.0777 0.15
191.0855 C15H11+ 1 191.0855 -0.14
192.0933 C15H12+ 1 192.0934 -0.22
193.1013 C15H13+ 1 193.1012 0.48
194.0726 C14H10O+ 1 194.0726 -0.34
201.0693 C16H9+ 1 201.0699 -2.77
202.0775 C16H10+ 1 202.0777 -0.85
203.0854 C16H11+ 1 203.0855 -0.53
204.0934 C16H12+ 1 204.0934 0.43
205.0649 C15H9O+ 1 205.0648 0.63
205.1013 C16H13+ 1 205.1012 0.45
206.0726 C15H10O+ 1 206.0726 0.11
206.108 C16H14+ 1 206.109 -4.81
207.0805 C15H11O+ 1 207.0804 0.28
208.0885 C15H12O+ 1 208.0883 1.03
213.0696 C17H9+ 1 213.0699 -1.06
214.0776 C17H10+ 1 214.0777 -0.34
215.0856 C17H11+ 1 215.0855 0.39
216.0933 C17H12+ 1 216.0934 -0.24
217.1012 C17H13+ 1 217.1012 0.34
218.0727 C16H10O+ 1 218.0726 0.38
218.1089 C17H14+ 1 218.109 -0.51
219.0805 C16H11O+ 1 219.0804 0.08
219.1166 C17H15+ 1 219.1168 -0.81
220.0881 C16H12O+ 1 220.0883 -0.89
221.0961 C16H13O+ 1 221.0961 -0.1
226.0777 C18H10+ 1 226.0777 0.04
227.0855 C18H11+ 1 227.0855 -0.12
228.0933 C18H12+ 1 228.0934 -0.1
229.1012 C18H13+ 1 229.1012 0.32
230.1096 C18H14+ 1 230.109 2.73
231.0805 C17H11O+ 1 231.0804 0.12
232.0883 C17H12O+ 1 232.0883 0.1
233.0961 C17H13O+ 1 233.0961 -0.13
234.1037 C17H14O+ 1 234.1039 -0.88
245.0963 C18H13O+ 1 245.0961 0.93
246.1041 C18H14O+ 1 246.1039 0.62
247.1118 C18H15O+ 1 247.1117 0.2
252.0783 C16H12O3+ 1 252.0781 0.89
253.0864 C16H13O3+ 1 253.0859 1.78
263.0706 C17H11O3+ 1 263.0703 1.4
277.0855 C18H13O3+ 1 277.0859 -1.52
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
53.0387 382097.2 3
56.0496 395043.9 3
57.0574 453506.5 4
58.0652 51170120 495
63.0229 343196 3
65.0385 6441446 62
67.0542 6571026.5 63
68.0495 366533.3 3
69.0334 536355.9 5
69.0572 551249.4 5
70.0651 30114518 291
71.0127 1755442 16
71.0729 1719706.5 16
72.0807 3417579.5 33
77.0386 6305884 61
78.0464 504886.9 4
79.0542 7790974.5 75
81.0699 10869192 105
82.0652 4677358 45
84.0808 70955168 686
85.0886 4738017.5 45
89.0383 334824.9 3
91.0542 103251872 999
92.0619 506881.9 4
93.0698 12670000 122
94.0413 1945888.1 18
95.0491 23226108 224
103.0542 3944311.2 38
104.0621 1801962.4 17
105.0447 7153397.5 69
105.0699 4939921 47
107.0492 4477230 43
109.0648 20392120 197
115.0542 77896824 753
116.062 2824625 27
117.0698 50987640 493
119.0491 19410884 187
120.0569 4866686 47
121.0647 8165880 79
123.044 61316404 593
127.0541 411512.5 3
128.062 20711090 200
129.0698 26090454 252
131.0491 13511794 130
133.0649 1217741.5 11
135.0442 551954.7 5
137.0597 31833136 307
141.0698 54038020 522
142.0778 4630659 44
143.0856 411781 3
144.0573 3270435.8 31
145.0649 3525742 34
147.0444 2160853.5 20
149.0598 607705.6 5
152.0619 1613288 15
153.0698 3303048.8 31
154.0779 665017.4 6
155.0493 344637.9 3
155.0603 2232231 21
155.0856 623982.2 6
156.0807 348671.2 3
157.065 534962.9 5
158.0964 622945.7 6
161.0595 1529492.1 14
165.0547 24820306 240
165.0698 12827519 124
166.0775 4516805 43
167.0857 2233061.2 21
169.0651 1817532.9 17
170.0962 655275.2 6
172.1116 512424.7 4
173.1203 412968.4 3
176.0626 465660.6 4
177.0699 1648674.8 15
178.0777 49135708 475
179.0855 49325568 477
180.0934 649433.5 6
181.0647 1466701.6 14
181.1011 613789.9 5
189.0553 4550759.5 44
189.0698 14274758 138
190.0777 17035218 164
191.0855 30553908 295
192.0933 2451099.2 23
193.1013 6579873 63
194.0726 2111704.5 20
201.0693 702918.2 6
202.0775 20284710 196
203.0854 51396592 497
204.0934 42639116 412
205.0649 12013784 116
205.1013 9466922 91
206.0726 5494030 53
206.108 367516.1 3
207.0805 24339840 235
208.0885 1292524.9 12
213.0696 655808.5 6
214.0776 3182271.5 30
215.0856 31100248 300
216.0933 2837503.2 27
217.1012 6705397.5 64
218.0727 12372588 119
218.1089 1608994 15
219.0805 29449574 284
219.1166 6696929.5 64
220.0881 3216660.8 31
221.0961 5800835 56
226.0777 1193245.6 11
227.0855 7991742 77
228.0933 36044004 348
229.1012 43779184 423
230.1096 543723.2 5
231.0805 57506852 556
232.0883 53240040 515
233.0961 13351299 129
234.1037 2390232.5 23
245.0963 4151918.8 40
246.1041 2302330 22
247.1118 9380121 90
252.0783 5598337 54
253.0864 523446.1 5
263.0706 500355.8 4
277.0855 470340.1 4
//
