ACCESSION: MSBNK-Eawag-EQ338305
RECORD_TITLE: 1-[(4-Chlorophenyl)phenylmethyl]piperazine; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-014i-0900000000-8fc5eddf0090059aad10
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 -0.1
  63.0228 C5H3+ 1 63.0229 -2.01
  115.054 C9H7+ 1 115.0542 -2.14
  139.0541 C11H7+ 1 139.0542 -0.91
  164.0621 C13H8+ 1 164.0621 0.11
  165.07 C13H9+ 1 165.0699 0.57
  166.0777 C13H10+ 1 166.0777 0.17
  183.0805 C10H14ClN+ 1 183.0809 -2.4
  193.0761 C13H9N2+ 1 193.076 0.34
  199.031 C13H8Cl+ 1 199.0309 0.53
  201.0466 C13H10Cl+ 1 201.0466 0.38
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  56.0495 207367.4 1
  63.0228 185105 1
  115.054 280301.6 1
  139.0541 211167.5 1
  164.0621 636739.6 3
  165.07 130346464 711
  166.0777 182948416 999
  183.0805 2118778 11
  193.0761 3360891 18
  199.031 3493972.2 19
  201.0466 11906138 65
//