ACCESSION: MSBNK-Athens_Univ-AU221003
RECORD_TITLE: Olopatadine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2016.02.22
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, 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$LINK: KEGG D08293
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.985 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 338.1781
MS$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$SPLASH: splash10-00kk-0593000000-0fb46422a259d1710df5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.055 C9H7+ 1 115.0542 7.08
  117.0703 C9H9+ 1 117.0699 3.86
  118.0739 C8[13]CH9+ 1 118.0738 0.75
  119.0499 C8H7O+ 1 119.0491 6.7
  123.0445 C7H7O2+ 1 123.0441 3.35
  128.0624 C10H8+ 1 128.0621 2.63
  129.0703 C10H9+ 1 129.0699 3.1
  130.0739 C9[13]CH9+ 1 130.0738 0.69
  131.0496 C9H7O+ 1 131.0491 3.37
  137.0604 C8H9O2+ 1 137.0597 4.84
  138.0636 C7[13]CH9O2+ 1 138.0636 -0.41
  141.0706 C11H9+ 1 141.0699 4.91
  142.0757 C10[13]CH9+ 1 142.0738 13.56
  143.0858 C11H11+ 1 143.0855 1.74
  149.0603 C9H9O2+ 1 149.0597 4.26
  161.0603 C10H9O2+ 1 161.0597 3.44
  165.0557 C9H9O3+ 2 165.0546 6.44
  166.0588 C8[13]CH9O3+ 1 166.0585 1.81
  167.0606 C7[13]C2H9O3+ 1 167.0619 -7.62
  173.1207 C12H15N+ 2 173.1199 4.44
  178.0787 C14H10+ 1 178.0777 5.83
  179.0861 C14H11+ 1 179.0855 3.28
  186.1286 C13H16N+ 2 186.1277 4.73
  189.0557 C11H9O3+ 2 189.0546 5.59
  191.0863 C15H11+ 1 191.0855 4.2
  193.1022 C15H13+ 1 193.1012 5.19
  203.0863 C16H11+ 1 203.0855 4.01
  204.094 C16H12+ 1 204.0934 3.39
  205.0655 C15H9O+ 1 205.0648 3.33
  205.1023 C16H13+ 1 205.1012 5.24
  206.1059 C15[13]CH13+ 1 206.1051 4.03
  207.0816 C15H11O+ 1 207.0804 5.83
  208.0924 C15H12O+ 2 208.0883 20.09
  209.0976 C15H13O+ 1 209.0961 7.12
  215.0863 C17H11+ 1 215.0855 3.54
  217.1021 C17H13+ 1 217.1012 4.13
  219.0819 C16H11O+ 1 219.0804 6.64
  219.1186 C17H15+ 1 219.1168 8.15
  220.0856 C15[13]CH11O+ 1 220.0843 5.63
  220.1219 C16[13]CH15+ 1 220.1207 5.37
  221.0978 C16H13O+ 1 221.0961 7.89
  222.1003 C15[13]CH13O+ 1 222.1 1.48
  229.1027 C18H13+ 1 229.1012 6.53
  230.1067 C17[13]CH13+ 1 230.1051 6.86
  231.0822 C17H11O+ 1 231.0804 7.76
  232.0898 C17H12O+ 1 232.0883 6.61
  233.0965 C17H13O+ 1 233.0961 1.8
  234.1054 C17H14O+ 1 234.1039 6.29
  235.1087 C16[13]CH14O+ 1 235.1078 3.56
  245.0982 C18H13O+ 1 245.0961 8.42
  247.114 C18H15O+ 1 247.1117 9.13
  248.1172 C18H16O+ 1 248.1196 -9.73
  249.0935 C17H13O2+ 1 249.091 9.83
  249.1258 C17[13]CH16O+ 1 249.1235 9.36
  252.0797 C19H10N+ 2 252.0808 -4.07
  253.0876 C19H11N+ 2 253.0886 -3.84
  254.0903 C18[13]CH11N+ 1 254.0925 -8.73
  257.0994 C19H13O+ 2 257.0961 12.95
  265.0881 C20H11N+ 2 265.0886 -1.76
  265.1236 C18H17O2+ 1 265.1223 4.78
  275.109 C19H15O2+ 1 275.1067 8.47
  293.1198 C19H17O3+ 1 293.1172 8.97
  294.1229 C18[13]CH17O3+ 1 294.1211 6.11
  338.1782 C21H24NO3+ 1 338.1751 9.36
  339.1814 C20[13]CH24NO3+ 1 339.179 7.08
  340.1843 C19[13]C2H24NO3+ 1 340.1823 5.65
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  115.055 28376 42
  117.0703 33216 49
  118.0739 3476 5
  119.0499 4020 5
  123.0445 20972 31
  128.0624 6452 9
  129.0703 32336 48
  130.0739 3384 5
  131.0496 8352 12
  137.0604 44084 65
  138.0636 3452 5
  141.0706 80168 119
  142.0757 12648 18
  143.0858 7632 11
  149.0603 4856 7
  161.0603 6612 9
  165.0557 509800 758
  166.0588 40340 59
  167.0606 3460 5
  173.1207 11196 16
  178.0787 3980 5
  179.0861 22204 33
  186.1286 8072 12
  189.0557 11548 17
  191.0863 7720 11
  193.1022 8812 13
  203.0863 5992 8
  204.094 8944 13
  205.0655 3512 5
  205.1023 17596 26
  206.1059 4032 5
  207.0816 13100 19
  208.0924 4232 6
  209.0976 3460 5
  215.0863 7664 11
  217.1021 5892 8
  219.0819 26120 38
  219.1186 40540 60
  220.0856 5352 7
  220.1219 6344 9
  221.0978 67332 100
  222.1003 9620 14
  229.1027 47592 70
  230.1067 9516 14
  231.0822 8620 12
  232.0898 62648 93
  233.0965 30324 45
  234.1054 61288 91
  235.1087 10932 16
  245.0982 3712 5
  247.114 671864 999
  248.1172 99504 147
  249.0935 4104 6
  249.1258 15720 23
  252.0797 15820 23
  253.0876 48556 72
  254.0903 8040 11
  257.0994 3828 5
  265.0881 8124 12
  265.1236 4844 7
  275.109 3856 5
  293.1198 73968 109
  294.1229 14084 20
  338.1782 481380 715
  339.1814 87608 130
  340.1843 10524 15
//