ACCESSION: MSBNK-Eawag-EQ338306
RECORD_TITLE: 1-[(4-Chlorophenyl)phenylmethyl]piperazine; 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 3383

CH$NAME: 1-[(4-Chlorophenyl)phenylmethyl]piperazine
CH$NAME: Norchlorcyclizine
CH$NAME: 1-(4-Chlorobenzhydryl) piperazine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₉ClN₂
CH$EXACT_MASS: 286.12368
CH$SMILES: C1CN(CCN1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
CH$IUPAC: InChI=1S/C17H19ClN2/c18-16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)20-12-10-19-11-13-20/h1-9,17,19H,10-13H2
CH$LINK: CAS 303-26-4
CH$LINK: PUBCHEM CID:9340
CH$LINK: INCHIKEY UZKBSZSTDQSMDR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8976
CH$LINK: COMPTOX DTXSID00891490

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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 9.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 287.1308
MS$FOCUSED_ION: PRECURSOR_M/Z 287.131
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$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$SPLASH: splash10-014i-0900000000-7d29496e370c449c1f6e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0228 C5H3+ 1 63.0229 -2.48
  98.9996 C5H4Cl+ 1 98.9996 -0.35
  115.0542 C9H7+ 1 115.0542 -0.23
  139.0543 C11H7+ 1 139.0542 0.31
  152.0622 C12H8+ 1 152.0621 0.65
  163.0537 C13H7+ 1 163.0542 -3.23
  164.0621 C13H8+ 1 164.0621 0.36
  165.07 C13H9+ 1 165.0699 0.5
  166.0777 C13H10+ 1 166.0777 0.17
  168.0569 C9H11ClN+ 1 168.0575 -3.29
  183.081 C10H14ClN+ 1 183.0809 0.28
  186.023 C12H7Cl+ 1 186.0231 -0.21
  193.0761 C13H9N2+ 1 193.076 0.44
  196.0517 C10H11ClNO+ 2 196.0524 -3.36
  199.031 C13H8Cl+ 1 199.0309 0.68
  201.0466 C13H10Cl+ 1 201.0466 0.43
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  63.0228 233692.5 1
  98.9996 556077.1 2
  115.0542 1118339.8 5
  139.0543 790783.2 3
  152.0622 237796.2 1
  163.0537 472341.7 2
  164.0621 2708838 12
  165.07 219878912 999
  166.0777 98483000 447
  168.0569 775117.2 3
  183.081 372372.1 1
  186.023 225046.2 1
  193.0761 655935.6 2
  196.0517 298457.5 1
  199.031 4386501.5 19
  201.0466 1188437.2 5
//