ACCESSION: MSBNK-Eawag-EQ347606
RECORD_TITLE: Chlorcyclizine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 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$SPLASH: splash10-014i-0900000000-26236f7b47a790c10e10
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0651 C4H8N+ 1 70.0651 -0.94
  98.9996 C5H4Cl+ 1 98.9996 -0.35
  115.0542 C9H7+ 1 115.0542 0.12
  139.0543 C11H7+ 1 139.0542 0.31
  149.0156 C9H6Cl+ 1 149.0153 2.19
  152.0618 C12H8+ 1 152.0621 -1.85
  163.0535 C13H7+ 1 163.0542 -4.27
  164.0621 C13H8+ 1 164.0621 0.29
  165.0699 C13H9+ 1 165.0699 0.14
  166.0777 C13H10+ 1 166.0777 -0.25
  168.0567 C9H11ClN+ 1 168.0575 -4.3
  183.0807 C10H14ClN+ 1 183.0809 -1.3
  193.0759 C13H9N2+ 1 193.076 -0.65
  199.0309 C13H8Cl+ 1 199.0309 0.23
  201.0465 C13H10Cl+ 1 201.0466 -0.12
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  70.0651 572571.9 1
  98.9996 1259532.8 2
  115.0542 2521413.8 5
  139.0543 1927219.8 4
  149.0156 581640.5 1
  152.0618 564344.4 1
  163.0535 1046181.6 2
  164.0621 5873014.5 12
  165.0699 452917120 999
  166.0777 196894144 434
  168.0567 1856986.9 4
  183.0807 700091.9 1
  193.0759 1122421.9 2
  199.0309 8835899 19
  201.0465 1956843.2 4
//