ACCESSION: MSBNK-Eawag-EQ332355
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$LINK: CHEMSPIDER
4444528
CH$LINK: COMPTOX
DTXSID3023390
CH$LINK: INCHIKEY
JBIMVDZLSHOPLA-LSCVHKIXSA-N
CH$LINK: PUBCHEM
CID:5281071
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 7.0 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-0690000000-855734373da970ef9009
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
93.0346 C6H5O- 1 93.0346 -0.2
95.0503 C6H7O- 1 95.0502 0.44
106.0425 C7H6O- 1 106.0424 1.01
107.0503 C7H7O- 1 107.0502 0.39
115.0554 C9H7- 1 115.0553 0.31
119.0503 C8H7O- 1 119.0502 0.69
141.071 C11H9- 1 141.071 0.04
143.0501 C10H7O- 1 143.0502 -1.04
153.0712 C12H9- 1 153.071 1.74
165.0708 C13H9- 1 165.071 -0.99
177.0703 C14H9- 1 177.071 -3.86
178.0788 C14H10- 1 178.0788 -0.22
179.0865 C14H11- 1 179.0866 -0.69
191.0867 C15H11- 1 191.0866 0.5
193.066 C14H9O- 1 193.0659 0.47
203.0871 C16H11- 1 203.0866 2.34
205.0658 C15H9O- 1 205.0659 -0.53
205.1021 C16H13- 1 205.1023 -0.75
206.0739 C15H10O- 1 206.0737 0.86
207.0814 C15H11O- 1 207.0815 -0.67
215.0867 C17H11- 1 215.0866 0.45
217.0657 C16H9O- 1 217.0659 -0.68
218.0735 C16H10O- 1 218.0737 -1.12
219.0814 C16H11O- 1 219.0815 -0.63
220.0891 C16H12O- 1 220.0894 -1.2
221.0968 C16H13O- 1 221.0972 -1.94
229.102 C18H13- 1 229.1023 -1.07
230.0731 C17H10O- 1 230.0737 -2.84
231.0817 C17H11O- 1 231.0815 0.61
232.0893 C17H12O- 1 232.0894 -0.32
233.0969 C17H13O- 1 233.0972 -1.11
245.097 C18H13O- 1 245.0972 -0.77
247.1126 C18H15O- 1 247.1128 -0.93
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
93.0346 90593.7 196
95.0503 7861.3 17
106.0425 6123.1 13
107.0503 84856.8 184
115.0554 32577.2 70
119.0503 6750.7 14
141.071 21058.1 45
143.0501 6095.2 13
153.0712 5686.8 12
165.0708 171730.9 373
177.0703 6850.7 14
178.0788 13070.9 28
179.0865 28604.1 62
191.0867 459644.8 999
193.066 47557.6 103
203.0871 39778 86
205.0658 9469.4 20
205.1021 69441.8 150
206.0739 37266.9 80
207.0814 126200.3 274
215.0867 30303.2 65
217.0657 111835.3 243
218.0735 84108.1 182
219.0814 347895.8 756
220.0891 7356 15
221.0968 36796.9 79
229.102 71952.8 156
230.0731 27192.9 59
231.0817 78367.9 170
232.0893 6989.8 15
233.0969 75538.1 164
245.097 21949.6 47
247.1126 23195.3 50
//
