ACCESSION: MSBNK-Eawag-EQ332304
RECORD_TITLE: Olopatadine; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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-4970000000-5d3cad1a8e8d0b931c62
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0496 C3H6N+ 1 56.0495 2.22
58.0652 C3H8N+ 1 58.0651 0.76
65.0386 C5H5+ 1 65.0386 -0.41
67.0542 C5H7+ 1 67.0542 -0.1
68.0495 C4H6N+ 1 68.0495 0.21
69.0335 C4H5O+ 1 69.0335 -0.31
69.0574 C4H7N+ 1 69.0573 2.02
70.0651 C4H8N+ 1 70.0651 -0.22
71.0129 C3H3O2+ 1 71.0128 1.89
71.0729 C4H9N+ 1 71.073 -0.43
72.0807 C4H10N+ 1 72.0808 -0.5
77.0386 C6H5+ 1 77.0386 -0.35
79.0542 C6H7+ 1 79.0542 0.04
81.0335 C5H5O+ 1 81.0335 -0.51
81.0699 C6H9+ 1 81.0699 0.04
82.0651 C5H8N+ 1 82.0651 -0.43
84.0808 C5H10N+ 1 84.0808 -0.07
85.0886 C5H11N+ 1 85.0886 -0.24
89.0383 C7H5+ 1 89.0386 -2.88
91.0542 C7H7+ 1 91.0542 -0.18
93.0698 C7H9+ 1 93.0699 -0.39
94.0411 C6H6O+ 1 94.0413 -2.51
95.0491 C6H7O+ 1 95.0491 -0.01
103.0542 C8H7+ 1 103.0542 -0.45
104.0621 C8H8+ 1 104.0621 0.08
105.0448 C6H5N2+ 1 105.0447 0.62
105.0699 C8H9+ 1 105.0699 0.51
107.0491 C7H7O+ 1 107.0491 -0.01
109.0648 C7H9O+ 1 109.0648 0.17
115.0542 C9H7+ 1 115.0542 -0.23
116.062 C9H8+ 1 116.0621 -0.45
117.0698 C9H9+ 1 117.0699 -0.31
119.0491 C8H7O+ 1 119.0491 -0.01
120.057 C8H8O+ 1 120.057 0.36
121.0647 C8H9O+ 1 121.0648 -0.75
123.044 C7H7O2+ 1 123.0441 -0.45
128.062 C10H8+ 1 128.0621 -0.25
129.0698 C10H9+ 1 129.0699 -0.36
131.0491 C9H7O+ 1 131.0491 -0.31
131.0856 C10H11+ 1 131.0855 0.48
133.0648 C9H9O+ 1 133.0648 0.14
135.0438 C8H7O2+ 1 135.0441 -1.82
137.0597 C8H9O2+ 1 137.0597 -0.12
141.0698 C11H9+ 1 141.0699 -0.54
142.0778 C11H10+ 1 142.0777 0.83
143.0856 C11H11+ 1 143.0855 0.44
144.0568 C10H8O+ 1 144.057 -0.81
145.0647 C10H9O+ 1 145.0648 -0.35
147.0442 C9H7O2+ 1 147.0441 1.18
149.06 C9H9O2+ 1 149.0597 1.91
153.0698 C12H9+ 1 153.0699 -0.63
155.06 C10H7N2+ 1 155.0604 -2.09
155.0854 C12H11+ 1 155.0855 -0.69
157.0653 C11H9O+ 1 157.0648 3.56
158.0967 C11H12N+ 1 158.0964 1.42
159.0804 C11H11O+ 1 159.0804 -0.57
161.0599 C10H9O2+ 1 161.0597 1.27
165.0547 C9H9O3+ 1 165.0546 0.3
165.0692 C13H9+ 1 165.0699 -4.34
166.0777 C13H10+ 1 166.0777 -0.07
167.0857 C13H11+ 1 167.0855 0.8
169.0648 C12H9O+ 1 169.0648 -0.19
170.0966 C12H12N+ 1 170.0964 0.79
171.1042 C12H13N+ 1 171.1043 -0.3
172.1121 C12H14N+ 1 172.1121 0.02
173.1198 C12H15N+ 1 173.1199 -0.53
177.07 C14H9+ 1 177.0699 0.47
178.0777 C14H10+ 1 178.0777 -0.12
179.0855 C14H11+ 1 179.0855 -0.09
180.0932 C14H12+ 1 180.0934 -0.84
181.0649 C13H9O+ 1 181.0648 0.82
181.1014 C14H13+ 1 181.1012 1.18
183.0805 C13H11O+ 1 183.0804 0.43
186.1281 C13H16N+ 1 186.1277 2.06
187.0754 C12H11O2+ 1 187.0754 0.02
189.0546 C11H9O3+ 1 189.0546 0.05
189.0694 C15H9+ 1 189.0699 -2.73
190.0777 C15H10+ 1 190.0777 0.15
191.0855 C15H11+ 1 191.0855 0.07
192.0933 C15H12+ 1 192.0934 -0.37
193.1013 C15H13+ 1 193.1012 0.59
194.0724 C14H10O+ 1 194.0726 -1.27
195.0805 C14H11O+ 1 195.0804 0.04
201.0693 C16H9+ 1 201.0699 -2.97
202.0777 C16H10+ 1 202.0777 -0.26
203.0855 C16H11+ 1 203.0855 -0.33
204.0934 C16H12+ 1 204.0934 0.43
205.0649 C15H9O+ 1 205.0648 0.29
205.1013 C16H13+ 1 205.1012 0.7
206.0727 C15H10O+ 1 206.0726 0.6
206.1093 C16H14+ 1 206.109 1.2
207.0805 C15H11O+ 1 207.0804 0.23
208.0884 C15H12O+ 1 208.0883 0.59
209.0961 C15H13O+ 1 209.0961 0.18
214.0778 C17H10+ 1 214.0777 0.46
215.0857 C17H11+ 1 215.0855 0.67
216.0936 C17H12+ 1 216.0934 1.38
217.1013 C17H13+ 1 217.1012 0.48
218.0729 C16H10O+ 1 218.0726 1.12
218.1091 C17H14+ 1 218.109 0.45
219.0805 C16H11O+ 1 219.0804 0.36
219.1168 C17H15+ 1 219.1168 0.11
220.0882 C16H12O+ 1 220.0883 -0.17
221.0961 C16H13O+ 1 221.0961 0.22
223.075 C15H11O2+ 1 223.0754 -1.64
223.1121 C16H15O+ 1 223.1117 1.61
227.0853 C18H11+ 1 227.0855 -1.22
228.0933 C18H12+ 1 228.0934 -0.01
229.1013 C18H13+ 1 229.1012 0.41
230.109 C18H14+ 1 230.109 -0.01
231.0805 C17H11O+ 1 231.0804 0.3
232.0883 C17H12O+ 1 232.0883 0.19
233.0961 C17H13O+ 1 233.0961 0.21
234.1039 C17H14O+ 1 234.1039 -0.2
239.0702 C15H11O3+ 1 239.0703 -0.3
245.0963 C18H13O+ 1 245.0961 0.89
246.104 C18H14O+ 1 246.1039 0.46
247.1118 C18H15O+ 1 247.1117 0.32
249.0912 C17H13O2+ 1 249.091 0.9
252.0781 C16H12O3+ 1 252.0781 0.14
253.0859 C16H13O3+ 1 253.0859 0.12
257.0968 C19H13O+ 1 257.0961 2.64
263.0698 C17H11O3+ 1 263.0703 -1.6
265.0863 C17H13O3+ 1 265.0859 1.32
277.0861 C18H13O3+ 1 277.0859 0.57
278.0934 C18H14O3+ 1 278.0937 -1.32
293.118 C19H17O3+ 1 293.1172 2.56
308.1289 C19H18NO3+ 1 308.1281 2.69
338.1748 C21H24NO3+ 1 338.1751 -0.77
PK$NUM_PEAK: 129
PK$PEAK: m/z int. rel.int.
56.0496 298762.7 2
58.0652 67384256 539
65.0386 2004199 16
67.0542 2083864.9 16
68.0495 729943.6 5
69.0335 1232180.6 9
69.0574 490718.3 3
70.0651 32704788 261
71.0129 381217.2 3
71.0729 2195645.8 17
72.0807 4849718 38
77.0386 2419503 19
79.0542 3087189.5 24
81.0335 361391.2 2
81.0699 4947625.5 39
82.0651 5437849 43
84.0808 119924456 960
85.0886 10367865 83
89.0383 492275.9 3
91.0542 71166832 569
93.0698 16477719 131
94.0411 418705.4 3
95.0491 13494301 108
103.0542 2194043.2 17
104.0621 1637305.9 13
105.0448 3234108.8 25
105.0699 5217179 41
107.0491 2820013.5 22
109.0648 21103290 168
115.0542 57187612 457
116.062 1517703.2 12
117.0698 81861784 655
119.0491 22208138 177
120.057 1276289.6 10
121.0647 10237146 81
123.044 75815528 607
128.062 10984890 87
129.0698 39625824 317
131.0491 12560128 100
131.0856 1677681.6 13
133.0648 1758263.6 14
135.0438 685375.1 5
137.0597 61421104 491
141.0698 71432688 571
142.0778 6783327.5 54
143.0856 4921740 39
144.0568 405593.5 3
145.0647 3000591 24
147.0442 2451618.2 19
149.06 2813439.2 22
153.0698 1566537.8 12
155.06 450265.7 3
155.0854 620596.9 4
157.0653 800401.4 6
158.0967 2086375.2 16
159.0804 384807.3 3
161.0599 2864043.5 22
165.0547 124776768 999
165.0692 6781331.5 54
166.0777 2868167 22
167.0857 1456104.5 11
169.0648 3904077.5 31
170.0966 448621.8 3
171.1042 495747.8 3
172.1121 1994924.4 15
173.1198 3272534 26
177.07 374033.1 2
178.0777 23741598 190
179.0855 56365724 451
180.0932 488937.7 3
181.0649 502121.7 4
181.1014 1997295.9 15
183.0805 675832.3 5
186.1281 729952.1 5
187.0754 439731.2 3
189.0546 7603222 60
189.0694 2914201 23
190.0777 7519078 60
191.0855 21283772 170
192.0933 785711.8 6
193.1013 14815848 118
194.0724 1411193 11
195.0805 659222.9 5
201.0693 348259.9 2
202.0777 7703386.5 61
203.0855 24726772 197
204.0934 46510416 372
205.0649 8186508.5 65
205.1013 17240436 138
206.0727 5519243 44
206.1093 1873010 14
207.0805 22742798 182
208.0884 2294824.2 18
209.0961 610916.1 4
214.0778 637085.3 5
215.0857 18408936 147
216.0936 2171256.5 17
217.1013 10142093 81
218.0729 8214957 65
218.1091 1978238.8 15
219.0805 42889268 343
219.1168 27401496 219
220.0882 4209510 33
221.0961 30344018 242
223.075 2923559.2 23
223.1121 403004.5 3
227.0853 2831360.5 22
228.0933 17401320 139
229.1013 73949384 592
230.109 2065706.8 16
231.0805 38380240 307
232.0883 103629080 829
233.0961 18129298 145
234.1039 14842504 118
239.0702 583533.9 4
245.0963 3707857 29
246.104 3951238.5 31
247.1118 77168632 617
249.0912 506279.6 4
252.0781 12997523 104
253.0859 6340900 50
257.0968 311942.8 2
263.0698 646601.8 5
265.0863 1634826.2 13
277.0861 465040 3
278.0934 591251.1 4
293.118 1254595.8 10
308.1289 611881.4 4
338.1748 654756.1 5
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