ACCESSION: MSBNK-Eawag-EQ302906
RECORD_TITLE: Ticlopidine; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, 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 3029

CH$NAME: Ticlopidine
CH$NAME: 5-(2-chlorobenzyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₄ClNS
CH$EXACT_MASS: 263.05355
CH$SMILES: C1CN(CC2=C1SC=C2)CC3=CC=CC=C3Cl
CH$IUPAC: InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2
CH$LINK: CAS 55142-85-3
CH$LINK: CHEBI 9588
CH$LINK: KEGG C07140
CH$LINK: PUBCHEM CID:5472
CH$LINK: INCHIKEY PHWBOXQYWZNQIN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5273
CH$LINK: COMPTOX DTXSID5023669

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 5.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 264.0612
MS$FOCUSED_ION: PRECURSOR_M/Z 264.0608
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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$SPLASH: splash10-004i-0900000000-43073273096ebea8675e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0228 C5H3+ 1 63.0229 -2.8
  72.9836 C3H2Cl+ 1 72.984 -4.44
  89.0385 C7H5+ 1 89.0386 -0.41
  90.0463 C7H6+ 1 90.0464 -0.68
  97.0106 C5H5S+ 1 97.0106 -0.08
  98.9996 C5H4Cl+ 1 98.9996 -0.04
  111.0262 C6H7S+ 1 111.0263 -1.33
  125.0153 C7H6Cl+ 1 125.0153 0.37
  154.0419 C8H9ClN+ 1 154.0418 0.56
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  63.0228 2635262.4 2
  72.9836 1795125.1 1
  89.0385 30849077.4 29
  90.0463 6148087.6 5
  97.0106 1573643.3 1
  98.9996 12557845.2 12
  111.0262 2362212.1 2
  125.0153 1040649769.8 999
  154.0419 3799331.5 3
//