ACCESSION: MSBNK-Athens_Univ-AU221008
RECORD_TITLE: Olopatadine; LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2210

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$EXACT_MASS: 337.1677936
CH$SMILES: CN(C)CC/C=C\1/c2ccccc2COc3c1cc(cc3)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$LINK: PUBCHEM CID:5281071
CH$LINK: INCHIKEY JBIMVDZLSHOPLA-LSCVHKIXSA-N
CH$LINK: CHEMSPIDER 4444528
CH$LINK: COMPTOX DTXSID3023390

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.382 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 338.1788
MS$FOCUSED_ION: PRECURSOR_M/Z 338.1751
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-000i-0259000000-aa255843a2b03a8fade6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0553 C9H7+ 1 115.0542 9.1
  117.0708 C9H9+ 1 117.0699 8.16
  129.0707 C10H9+ 1 129.0699 6.58
  137.0607 C8H9O2+ 1 137.0597 7.06
  141.0706 C11H9+ 1 141.0699 5.24
  165.0558 C9H9O3+ 2 165.0546 7.42
  166.059 C8[13]CH9O3+ 1 166.0585 3.07
  221.0975 C16H13O+ 1 221.0961 6.47
  233.0973 C17H13O+ 1 233.0961 5.19
  234.1054 C17H14O+ 1 234.1039 6.23
  247.114 C18H15O+ 1 247.1117 8.96
  248.1171 C18H16O+ 1 248.1196 -9.96
  249.1273 C17[13]CH16O+ 1 249.1235 15.23
  253.0878 C19H11N+ 2 253.0886 -3.1
  293.1199 C19H17O3+ 1 293.1172 9.07
  294.1232 C18[13]CH17O3+ 1 294.1211 6.91
  338.1789 C21H24NO3+ 1 338.1751 11.18
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  115.0553 14476 5
  117.0708 25524 10
  129.0707 15516 6
  137.0607 25772 10
  141.0706 50936 20
  165.0558 453800 180
  166.059 35536 14
  221.0975 24696 9
  233.0973 16040 6
  234.1054 28024 11
  247.114 683732 271
  248.1171 93996 37
  249.1273 15264 6
  253.0878 21568 8
  293.1199 446304 177
  294.1232 75284 29
  338.1789 2513376 999
//