ACCESSION: MSBNK-Eawag-EQ302902
RECORD_TITLE: Ticlopidine; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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 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$SPLASH: splash10-0udi-0920000000-763ff4372c7d534b9aef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  89.0384 C7H5+ 1 89.0386 -1.98
  111.0262 C6H7S+ 1 111.0263 -1.06
  125.0152 C7H6Cl+ 1 125.0153 -0.51
  138.0373 C7H8NS+ 1 138.0372 0.75
  154.0419 C8H9ClN+ 1 154.0418 0.63
  221.0187 C12H10ClS+ 1 221.0186 0.25
  235.0342 C13H12ClS+ 1 235.0343 -0.24
  264.0609 C14H15ClNS+ 1 264.0608 0.1
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  89.0384 1184477.8 1
  111.0262 3938432 3
  125.0152 187208084.1 188
  138.0373 1467800 1
  154.0419 992624579.3 999
  221.0187 1342748 1
  235.0342 6661052.5 6
  264.0609 278302499.5 280
//