ACCESSION: MSBNK-Eawag-EQ332352
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 NEGATIVE
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 7.0 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$SPLASH: splash10-0007-0090000000-ff327751665292322357
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0347 C5H5O- 1 81.0346 1.13
  93.0346 C6H5O- 1 93.0346 -0.09
  106.0425 C7H6O- 1 106.0424 0.35
  107.0502 C7H7O- 1 107.0502 -0.36
  115.0554 C9H7- 1 115.0553 0.92
  132.058 C9H8O- 1 132.0581 -0.4
  141.0709 C11H9- 1 141.071 -0.81
  165.0709 C13H9- 1 165.071 -0.63
  179.0865 C14H11- 1 179.0866 -0.92
  186.1288 C13H16N- 1 186.1288 0.14
  191.0866 C15H11- 1 191.0866 -0.07
  193.0657 C14H9O- 1 193.0659 -1.03
  193.102 C15H13- 1 193.1023 -1.32
  194.0735 C14H10O- 1 194.0737 -1.1
  198.1288 C14H16N- 1 198.1288 -0.17
  202.0787 C16H10- 1 202.0788 -0.49
  205.1021 C16H13- 1 205.1023 -0.65
  206.0735 C15H10O- 1 206.0737 -0.99
  206.1102 C16H14- 1 206.1101 0.54
  207.0813 C15H11O- 1 207.0815 -1.01
  208.0526 C14H8O2- 1 208.053 -1.62
  208.0892 C15H12O- 1 208.0894 -0.64
  210.1053 C15H14O- 1 210.105 1.32
  212.1438 C15H18N- 1 212.1445 -2.94
  216.0943 C17H12- 1 216.0944 -0.74
  217.0657 C16H9O- 1 217.0659 -0.82
  218.0738 C16H10O- 1 218.0737 0.53
  219.0814 C16H11O- 1 219.0815 -0.77
  219.1179 C17H15- 1 219.1179 0.07
  220.0894 C16H12O- 1 220.0894 0.21
  221.0607 C15H9O2- 1 221.0608 -0.65
  221.097 C16H13O- 1 221.0972 -0.94
  229.1021 C18H13- 1 229.1023 -0.85
  230.0737 C17H10O- 1 230.0737 0.03
  230.1096 C18H14- 1 230.1101 -2.21
  231.0811 C17H11O- 1 231.0815 -2.07
  231.1179 C18H15- 1 231.1179 0.07
  232.0892 C17H12O- 1 232.0894 -0.7
  233.0971 C17H13O- 1 233.0972 -0.55
  234.0686 C16H10O2- 1 234.0686 -0.29
  234.1049 C17H14O- 1 234.105 -0.53
  235.1128 C17H15O- 1 235.1128 -0.08
  245.0965 C18H13O- 1 245.0972 -2.89
  246.1051 C18H14O- 1 246.105 0.51
  247.1126 C18H15O- 1 247.1128 -0.8
  248.1205 C18H16O- 1 248.1207 -0.82
  249.1279 C18H17O- 1 249.1285 -2.28
  250.1604 C18H20N- 1 250.1601 0.95
  259.1359 C19H17N- 1 259.1366 -2.73
  264.1756 C19H22N- 1 264.1758 -0.66
  274.1601 C20H20N- 1 274.1601 -0.19
  277.1471 C19H19NO- 1 277.1472 -0.52
  280.1103 C18H16O3- 1 280.1105 -0.83
  290.1547 C20H20NO- 1 290.155 -1.3
  292.1705 C20H22NO- 1 292.1707 -0.64
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  81.0347 27408.2 2
  93.0346 265687.8 28
  106.0425 15878.1 1
  107.0502 135168.1 14
  115.0554 36879.7 3
  132.058 44726.9 4
  141.0709 28741.6 3
  165.0709 87778.9 9
  179.0865 13114.6 1
  186.1288 47671.4 5
  191.0866 226086.1 23
  193.0657 78376.3 8
  193.102 25567.7 2
  194.0735 11274.7 1
  198.1288 147411.8 15
  202.0787 10557.5 1
  205.1021 49829.8 5
  206.0735 176807.5 18
  206.1102 10177 1
  207.0813 247676.8 26
  208.0526 15553.1 1
  208.0892 225292.8 23
  210.1053 29948.2 3
  212.1438 9851 1
  216.0943 135939 14
  217.0657 59998.2 6
  218.0738 40392.3 4
  219.0814 791572.5 83
  219.1179 66008.4 6
  220.0894 245243.9 25
  221.0607 39577.2 4
  221.097 44581 4
  229.1021 655003.7 69
  230.0737 14221.5 1
  230.1096 30476.3 3
  231.0811 37980 4
  231.1179 124006 13
  232.0892 170796.5 18
  233.0971 86472.9 9
  234.0686 26654.7 2
  234.1049 199590.7 21
  235.1128 15181.7 1
  245.0965 58452.9 6
  246.1051 11506.2 1
  247.1126 5033809.5 532
  248.1205 352386.8 37
  249.1279 41643.2 4
  250.1604 69759.2 7
  259.1359 77281.9 8
  264.1756 617968 65
  274.1601 1280111 135
  277.1471 11868.4 1
  280.1103 235418 24
  290.1547 92601.1 9
  292.1705 9451882 999
//