ACCESSION: MSBNK-Eawag-EQ332302
RECORD_TITLE: Olopatadine; LC-ESI-QFT; MS2; CE: 30; 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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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 7.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 338.1752
MS$FOCUSED_ION: PRECURSOR_M/Z 338.1751
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$SPLASH: splash10-000i-1239000000-a4a1f419cb7782a025ae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0652 C3H8N+ 1 58.0651 0.42
  70.0651 C4H8N+ 1 70.0651 -0.65
  72.0807 C4H10N+ 1 72.0808 -0.5
  84.0807 C5H10N+ 1 84.0808 -0.54
  85.0885 C5H11N+ 1 85.0886 -1.07
  91.0542 C7H7+ 1 91.0542 -0.51
  115.0541 C9H7+ 1 115.0542 -0.75
  117.0698 C9H9+ 1 117.0699 -0.66
  123.044 C7H7O2+ 1 123.0441 -0.45
  129.0697 C10H9+ 1 129.0699 -0.98
  131.0491 C9H7O+ 1 131.0491 -0.62
  137.0596 C8H9O2+ 1 137.0597 -0.55
  141.0698 C11H9+ 1 141.0699 -0.76
  142.0777 C11H10+ 1 142.0777 -0.01
  143.0856 C11H11+ 1 143.0855 0.51
  165.0546 C9H9O3+ 1 165.0546 0
  173.1199 C12H15N+ 1 173.1199 -0.01
  177.0545 C10H9O3+ 1 177.0546 -0.51
  179.0854 C14H11+ 1 179.0855 -0.76
  186.1277 C13H16N+ 1 186.1277 -0.09
  189.0548 C11H9O3+ 1 189.0546 0.68
  205.1012 C16H13+ 1 205.1012 0.16
  207.0804 C15H11O+ 1 207.0804 -0.01
  208.097 C11H14NO3+ 1 208.0968 0.77
  215.0701 C13H11O3+ 1 215.0703 -0.84
  219.0807 C16H11O+ 1 219.0804 1
  219.1168 C17H15+ 1 219.1168 -0.17
  221.096 C16H13O+ 1 221.0961 -0.19
  229.1013 C18H13+ 1 229.1012 0.41
  232.0882 C17H12O+ 1 232.0883 -0.33
  233.096 C17H13O+ 1 233.0961 -0.26
  234.1038 C17H14O+ 1 234.1039 -0.33
  247.1118 C18H15O+ 1 247.1117 0.16
  249.0912 C17H13O2+ 1 249.091 0.94
  249.1273 C18H17O+ 1 249.1274 -0.33
  252.0778 C16H12O3+ 1 252.0781 -1.29
  253.0859 C16H13O3+ 1 253.0859 -0.08
  257.0962 C19H13O+ 1 257.0961 0.5
  265.0861 C17H13O3+ 1 265.0859 0.83
  265.1218 C18H17O2+ 1 265.1223 -1.83
  275.1071 C19H15O2+ 1 275.1067 1.76
  293.1171 C19H17O3+ 1 293.1172 -0.24
  294.1852 C20H24NO+ 1 294.1852 -0.04
  338.1749 C21H24NO3+ 1 338.1751 -0.41
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  58.0652 74313880 68
  70.0651 2391307.5 2
  72.0807 1840833.4 1
  84.0807 58637172 53
  85.0885 3839867.8 3
  91.0542 17997214 16
  115.0541 11010982 10
  117.0698 36259264 33
  123.044 2514842.8 2
  129.0697 10196678 9
  131.0491 1761111 1
  137.0596 12941101 11
  141.0698 31072002 28
  142.0777 1712284.4 1
  143.0856 2485030 2
  165.0546 189028304 173
  173.1199 2088129.4 1
  177.0545 1630080.2 1
  179.0854 1964749.1 1
  186.1277 3649066 3
  189.0548 3046522 2
  205.1012 3208323.5 2
  207.0804 1600307.4 1
  208.097 2237078.5 2
  215.0701 1539228.8 1
  219.0807 3476013.2 3
  219.1168 8054716 7
  221.096 16401443 15
  229.1013 7311122.5 6
  232.0882 6038717.5 5
  233.096 5820801.5 5
  234.1038 14675845 13
  247.1118 238529808 218
  249.0912 1872001.4 1
  249.1273 6463598 5
  252.0778 2580680 2
  253.0859 12050893 11
  257.0962 1752907.2 1
  265.0861 3209977.2 2
  265.1218 2685702 2
  275.1071 2762391.5 2
  293.1171 81922896 75
  294.1852 1971555.6 1
  338.1749 1089245056 999
//