ACCESSION: MSBNK-Eawag-EQ332351
RECORD_TITLE: Olopatadine; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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: splash10-0006-0090000000-8e3ac3f01c9b0f33191f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
206.0738 C15H10O- 1 206.0737 0.27
207.0817 C15H11O- 1 207.0815 0.68
208.0892 C15H12O- 1 208.0894 -0.98
216.0943 C17H12- 1 216.0944 -0.87
219.0813 C16H11O- 1 219.0815 -1
220.0892 C16H12O- 1 220.0894 -0.83
221.0609 C15H9O2- 1 221.0608 0.39
229.102 C18H13- 1 229.1023 -1.2
247.1127 C18H15O- 1 247.1128 -0.68
248.1207 C18H16O- 1 248.1207 0.07
250.16 C18H20N- 1 250.1601 -0.65
264.1756 C19H22N- 1 264.1758 -0.54
274.1601 C20H20N- 1 274.1601 -0.08
280.1093 C18H16O3- 1 280.1105 -4.22
290.1552 C20H20NO- 1 290.155 0.59
292.1705 C20H22NO- 1 292.1707 -0.64
306.1506 C20H20NO2- 1 306.15 2.12
336.1604 C21H22NO3- 1 336.1605 -0.44
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
206.0738 72665.4 2
207.0817 85037.4 3
208.0892 198442.6 7
216.0943 26839.7 1
219.0813 191636.2 7
220.0892 49677 1
221.0609 66910.9 2
229.102 143208.2 5
247.1127 1986216 76
248.1207 73328 2
250.16 36730.5 1
264.1756 60059.7 2
274.1601 1063233 40
280.1093 49386.8 1
290.1552 29237 1
292.1705 26039776 999
306.1506 55897.8 2
336.1604 311581 11
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