ACCESSION: MSBNK-Eawag-EQ302953
RECORD_TITLE: Ticlopidine; LC-ESI-QFT; MS2; CE: 45; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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 15.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 218.0312
MS$FOCUSED_ION: PRECURSOR_M/Z 262.0463
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$SPLASH: splash10-001i-0900000000-7c7761f0b2d5d40ea37b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  129.0329 C7H3N3- 1 129.0332 -2.37
  130.0172 C7H2N2O- 2 130.0173 -0.39
  148.0277 C4H7ClN3O- 1 148.0283 -4.21
  174.0235 C11H7Cl- 1 174.0242 -3.77
  216.0383 C10H13ClOS- 1 216.0381 1.05
  244.0274 C12H7ClN3O- 1 244.0283 -3.62
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  129.0329 1637.7 1
  130.0172 1070570.8 999
  148.0277 8096.8 7
  174.0235 1097.8 1
  216.0383 1495.2 1
  244.0274 74511.7 69
//