ACCESSION: MSBNK-Eawag-EQ332354
RECORD_TITLE: Olopatadine; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-014l-0490000000-af62db4d573fa623449b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0347 C5H5O- 1 81.0346 0.88
  93.0346 C6H5O- 1 93.0346 -0.09
  95.0503 C6H7O- 1 95.0502 0.23
  106.0424 C7H6O- 1 106.0424 0.25
  107.0502 C7H7O- 1 107.0502 -0.08
  115.0554 C9H7- 1 115.0553 0.92
  121.0657 C8H9O- 1 121.0659 -1.23
  123.0453 C7H7O2- 1 123.0452 0.95
  132.058 C9H8O- 1 132.0581 -0.86
  141.0712 C11H9- 1 141.071 1.32
  143.0502 C10H7O- 1 143.0502 -0.06
  153.0707 C12H9- 1 153.071 -1.72
  165.0709 C13H9- 1 165.071 -0.69
  177.0707 C14H9- 1 177.071 -1.6
  178.0784 C14H10- 1 178.0788 -2.35
  179.0867 C14H11- 1 179.0866 0.37
  180.0579 C13H8O- 1 180.0581 -1.13
  189.0711 C15H9- 1 189.071 0.67
  191.0866 C15H11- 1 191.0866 0.08
  192.0944 C15H12- 1 192.0944 -0.05
  193.0659 C14H9O- 1 193.0659 0.01
  202.0788 C16H10- 1 202.0788 0.25
  203.0866 C16H11- 1 203.0866 0.03
  204.0948 C16H12- 1 204.0944 1.62
  205.1022 C16H13- 1 205.1023 -0.46
  206.0737 C15H10O- 1 206.0737 -0.16
  207.0814 C15H11O- 1 207.0815 -0.57
  215.0869 C17H11- 1 215.0866 1.24
  216.0941 C17H12- 1 216.0944 -1.43
  217.0659 C16H9O- 1 217.0659 -0.09
  217.1019 C17H13- 1 217.1023 -1.49
  218.0735 C16H10O- 1 218.0737 -1.21
  219.0814 C16H11O- 1 219.0815 -0.5
  220.0896 C16H12O- 1 220.0894 1.17
  221.097 C16H13O- 1 221.0972 -0.81
  229.1021 C18H13- 1 229.1023 -0.93
  230.0741 C17H10O- 1 230.0737 1.81
  231.0815 C17H11O- 1 231.0815 -0.3
  232.0891 C17H12O- 1 232.0894 -1.09
  233.0971 C17H13O- 1 233.0972 -0.55
  245.0975 C18H13O- 1 245.0972 1.39
  246.1046 C18H14O- 1 246.105 -1.52
  247.1126 C18H15O- 1 247.1128 -0.8
  264.1756 C19H22N- 1 264.1758 -0.77
  292.1704 C20H22NO- 1 292.1707 -0.85
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  81.0347 12127.5 16
  93.0346 159715.2 223
  95.0503 6461.3 9
  106.0424 24349 34
  107.0502 156571.9 218
  115.0554 48649.8 68
  121.0657 9317.2 13
  123.0453 8602.4 12
  132.058 8022.4 11
  141.0712 10807.8 15
  143.0502 6690.9 9
  153.0707 5826.5 8
  165.0709 176091.7 246
  177.0707 7925.3 11
  178.0784 22559.9 31
  179.0867 26805.7 37
  180.0579 8919.5 12
  189.0711 6013.3 8
  191.0866 500393.4 699
  192.0944 8413 11
  193.0659 109062.9 152
  202.0788 10175.7 14
  203.0866 31691.1 44
  204.0948 10072.4 14
  205.1022 108685.5 151
  206.0737 92911 129
  207.0814 225084.7 314
  215.0869 26207.9 36
  216.0941 12394.3 17
  217.0659 127272.8 177
  217.1019 8460.6 11
  218.0735 45143.5 63
  219.0814 714717.7 999
  220.0896 41214.7 57
  221.097 81133.8 113
  229.1021 270209.7 377
  230.0741 22576.7 31
  231.0815 114186.1 159
  232.0891 89686.3 125
  233.0971 168584.2 235
  245.0975 40213.3 56
  246.1046 9308.8 13
  247.1126 218497.9 305
  264.1756 13157.5 18
  292.1704 8054.2 11
//