ACCESSION: MSBNK-Eawag-EQ347605
RECORD_TITLE: Chlorcyclizine; 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 3476

CH$NAME: Chlorcyclizine
CH$NAME: 1-[(4-chlorophenyl)-phenylmethyl]-4-methylpiperazine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₂₁ClN₂
CH$EXACT_MASS: 300.13933
CH$SMILES: CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
CH$IUPAC: InChI=1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3
CH$LINK: PUBCHEM CID:2710
CH$LINK: INCHIKEY WFNAKBGANONZEQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2609
CH$LINK: COMPTOX DTXSID9048011

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 8.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 301.1464
MS$FOCUSED_ION: PRECURSOR_M/Z 301.1466
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$SPLASH: splash10-014i-0900000000-cb2916a03edaa19b1b71
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0651 C4H8N+ 1 70.0651 -0.22
  99.0916 C5H11N2+ 1 99.0917 -0.96
  115.054 C9H7+ 1 115.0542 -1.97
  139.0541 C11H7+ 1 139.0542 -1.13
  163.0539 C13H7+ 1 163.0542 -2.19
  164.0618 C13H8+ 1 164.0621 -1.59
  165.0699 C13H9+ 1 165.0699 0.32
  166.0777 C13H10+ 1 166.0777 -0.25
  183.0804 C10H14ClN+ 1 183.0809 -2.72
  193.0761 C13H9N2+ 1 193.076 0.13
  199.0309 C13H8Cl+ 1 199.0309 0.23
  201.0465 C13H10Cl+ 1 201.0466 -0.17
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  70.0651 696982.8 2
  99.0916 422054.3 1
  115.054 431532.8 1
  139.0541 437268.2 1
  163.0539 432823.2 1
  164.0618 991647 3
  165.0699 243665488 741
  166.0777 328226464 999
  183.0804 3594126.5 10
  193.0761 6218323.5 18
  199.0309 6606749.5 20
  201.0465 19207128 58
//