ACCESSION: MSBNK-Eawag-EQ332356
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 NEGATIVE
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 7.0 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: splash10-014l-0970000000-10c3777ced99134b4960
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
93.0345 C6H5O- 1 93.0346 -0.95
106.0425 C7H6O- 1 106.0424 0.35
107.0504 C7H7O- 1 107.0502 1.32
115.0554 C9H7- 1 115.0553 0.31
139.0552 C11H7- 1 139.0553 -0.82
141.0708 C11H9- 1 141.071 -1.59
165.0709 C13H9- 1 165.071 -0.63
177.071 C14H9- 1 177.071 -0.13
178.0785 C14H10- 1 178.0788 -1.62
179.0862 C14H11- 1 179.0866 -2.31
189.0711 C15H9- 1 189.071 0.51
191.0867 C15H11- 1 191.0866 0.5
193.0658 C14H9O- 1 193.0659 -0.72
202.0789 C16H10- 1 202.0788 0.45
203.0868 C16H11- 1 203.0866 0.92
205.1019 C16H13- 1 205.1023 -1.87
206.0736 C15H10O- 1 206.0737 -0.36
207.0812 C15H11O- 1 207.0815 -1.44
215.087 C17H11- 1 215.0866 1.52
217.0659 C16H9O- 1 217.0659 -0.09
218.0739 C16H10O- 1 218.0737 0.95
219.0815 C16H11O- 1 219.0815 -0.27
221.0968 C16H13O- 1 221.0972 -1.94
229.1018 C18H13- 1 229.1023 -2.11
230.0734 C17H10O- 1 230.0737 -1.45
231.0814 C17H11O- 1 231.0815 -0.64
233.0966 C17H13O- 1 233.0972 -2.65
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
93.0345 37002.6 171
106.0425 6553.1 30
107.0504 36665.9 170
115.0554 27983.3 129
139.0552 23332.8 108
141.0708 8538.3 39
165.0709 123092 571
177.071 7405 34
178.0785 6542.1 30
179.0862 6969.9 32
189.0711 10974.9 50
191.0867 215067.7 999
193.0658 26215 121
202.0789 5327.5 24
203.0868 29015 134
205.1019 39879.4 185
206.0736 12566 58
207.0812 40190.6 186
215.087 9926.7 46
217.0659 72075.9 334
218.0739 56631.2 263
219.0815 91132.1 423
221.0968 6171.4 28
229.1018 6861.1 31
230.0734 22679.1 105
231.0814 26961.1 125
233.0966 12546.7 58
//
