ACCESSION: MSBNK-Eawag-EQ332353
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 NEGATIVE
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 7.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 336.1606
MS$FOCUSED_ION: PRECURSOR_M/Z 336.1605
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: splash10-00ke-0190000000-4ee44c0a1808c8f38f5f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
81.0346 C5H5O- 1 81.0346 0.39
93.0346 C6H5O- 1 93.0346 -0.3
95.0504 C6H7O- 1 95.0502 1.7
106.0424 C7H6O- 1 106.0424 -0.31
107.0502 C7H7O- 1 107.0502 -0.17
115.0555 C9H7- 1 115.0553 1.62
119.0502 C8H7O- 1 119.0502 -0.07
121.066 C8H9O- 1 121.0659 0.76
132.0581 C9H8O- 1 132.0581 0.43
141.071 C11H9- 1 141.071 -0.17
153.0715 C12H9- 1 153.071 3.57
155.0865 C12H11- 1 155.0866 -0.93
165.0708 C13H9- 1 165.071 -0.81
167.0864 C13H11- 1 167.0866 -1.28
177.0708 C14H9- 1 177.071 -1.04
178.0785 C14H10- 1 178.0788 -1.62
179.0862 C14H11- 1 179.0866 -2.31
180.0577 C13H8O- 1 180.0581 -1.74
186.1286 C13H16N- 1 186.1288 -1.41
191.0867 C15H11- 1 191.0866 0.24
192.0946 C15H12- 1 192.0944 0.58
193.0658 C14H9O- 1 193.0659 -0.41
193.102 C15H13- 1 193.1023 -1.26
194.0737 C14H10O- 1 194.0737 -0.07
198.1288 C14H16N- 1 198.1288 -0.22
202.0787 C16H10- 1 202.0788 -0.34
203.0864 C16H11- 1 203.0866 -1.1
204.094 C16H12- 1 204.0944 -2.35
205.1023 C16H13- 1 205.1023 -0.07
206.0736 C15H10O- 1 206.0737 -0.55
206.1102 C16H14- 1 206.1101 0.64
207.0813 C15H11O- 1 207.0815 -0.96
208.0893 C15H12O- 1 208.0894 -0.4
209.0966 C15H13O- 1 209.0972 -2.72
210.1051 C15H14O- 1 210.105 0.27
215.0867 C17H11- 1 215.0866 0.31
216.0943 C17H12- 1 216.0944 -0.87
217.0659 C16H9O- 1 217.0659 -0.04
217.1028 C17H13- 1 217.1023 2.47
218.0737 C16H10O- 1 218.0737 -0.15
219.0814 C16H11O- 1 219.0815 -0.5
220.0892 C16H12O- 1 220.0894 -0.93
221.0971 C16H13O- 1 221.0972 -0.4
229.1021 C18H13- 1 229.1023 -0.8
230.0737 C17H10O- 1 230.0737 -0.19
230.11 C18H14- 1 230.1101 -0.6
231.0812 C17H11O- 1 231.0815 -1.51
231.1176 C18H15- 1 231.1179 -1.45
232.0891 C17H12O- 1 232.0894 -0.92
233.097 C17H13O- 1 233.0972 -0.98
234.1049 C17H14O- 1 234.105 -0.53
245.0971 C18H13O- 1 245.0972 -0.16
246.1046 C18H14O- 1 246.105 -1.64
247.1127 C18H15O- 1 247.1128 -0.72
248.1207 C18H16O- 1 248.1207 -0.06
250.16 C18H20N- 1 250.1601 -0.57
264.1756 C19H22N- 1 264.1758 -0.54
274.1602 C20H20N- 1 274.1601 0.13
280.1105 C18H16O3- 1 280.1105 -0.08
290.1553 C20H20NO- 1 290.155 0.9
292.1705 C20H22NO- 1 292.1707 -0.64
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
81.0346 39301.7 21
93.0346 258097.7 142
95.0504 10439.8 5
106.0424 30713.2 16
107.0502 225053.2 123
115.0555 40585.2 22
119.0502 6749 3
121.066 11517.6 6
132.0581 48940.3 26
141.071 27689.4 15
153.0715 7052.9 3
155.0865 9269.8 5
165.0708 120081.2 66
167.0864 12630 6
177.0708 8187 4
178.0785 29198 16
179.0862 40770.7 22
180.0577 11049.4 6
186.1286 6679 3
191.0867 497308 273
192.0946 10905.4 6
193.0658 146967.4 80
193.102 11376.4 6
194.0737 9270.4 5
198.1288 39626.3 21
202.0787 35223.5 19
203.0864 33329.3 18
204.094 12231.4 6
205.1023 105127 57
206.0736 260543.4 143
206.1102 38923.8 21
207.0813 312330.5 171
208.0893 37945.1 20
209.0966 12355.7 6
210.1051 9937.4 5
215.0867 13521.8 7
216.0943 71161.7 39
217.0659 92669.9 51
217.1028 6535.5 3
218.0737 39893.5 21
219.0814 956348.9 526
220.0892 138630 76
221.0971 99784.8 54
229.1021 547431.2 301
230.0737 10009.5 5
230.11 13674.7 7
231.0812 74692.6 41
231.1176 44062.6 24
232.0891 241795.9 133
233.097 170015.6 93
234.1049 77088 42
245.0971 71933.1 39
246.1046 26911.9 14
247.1127 1814572.6 999
248.1207 75198.7 41
250.16 9972.9 5
264.1756 265537.6 146
274.1602 111839.1 61
280.1105 35218.3 19
290.1553 49452.5 27
292.1705 655137.8 360
//
