MassBank Record: HB002636

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Cyclizine; ESI-QTOF; MS2; CE: 40eV; R=15000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: HB002636
RECORD_TITLE: Cyclizine; ESI-QTOF; MS2; CE: 40eV; R=15000; [M+H]+
DATE: 2020.02.20
AUTHORS: Herbert Oberacher, Institute of Legal Medicine and Core Facility Metabolomics, Medical University of Innsbruck, Innsbruck, Austria
LICENSE: CC0
COPYRIGHT: Copyright (c) 2020 by Institute of Legal Medicine and Core Facility Metabolomics, Medical University of Innsbruck, Innsbruck, Austria
PUBLICATION: Oberacher H, Sasse M, Antignac J-P, Guitton Y, Debrauwer L, Jamin E L, Schulze T, Krauss M, Covaci A, Caballero-Casero N, Rosseau K, Damont A, Fenaille F, Lamoree M, Schymanski E, A European proposal for quality control and quality assurance of tandem mass spectral libraries, Environmental Sciences Europe, https://doi.org/10.1186/s12302-020-00314-9
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Cyclizine
CH$NAME: 1-(Diphenylmethyl)-4-methylpiperazine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H22N2
CH$EXACT_MASS: 266.1783
CH$SMILES: CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C18H22N2/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3
CH$LINK: CAS 82-92-8
CH$LINK: COMPTOX DTXSID4022864
CH$LINK: INCHIKEY UVKZSORBKUEBAZ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:6726

AC$INSTRUMENT: TripleTOF 5600+SCIEX
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE: MS2
AC$MASS_SPECTROMETRY: ION_MODE: POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50
AC$CHROMATOGRAPHY: FLOW_RATE 20 uL/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: PRECURSOR_M/Z 267.1856
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0900000000-7e1e62271dad8f63fb32
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  55.0568 12.800000190734863 1.0
  57.0723 32.70000076293945 2.0
  67.0561 21.5 1.0
  69.0715 9.399999618530273 1.0
  71.0871 14.800000190734863 1.0
  72.0824 10.399999618530273 1.0
  79.0556 10.199999809265137 1.0
  81.0711 20.299999237060547 1.0
  95.0862 24.399999618530273 1.0
  99.0923 9.399999618530273 1.0
  115.0545 66.5999984741211 4.0
  126.0463 16.5 1.0
  127.0544 10.399999618530273 1.0
  128.0621 112.19999694824219 6.0
  139.0543 26.600000381469727 1.0
  141.0697 123.30000305175781 7.0
  151.0541 305.5 17.0
  152.0622 5393.2001953125 291.0
  165.0701 5972.0 323.0
  166.0775 1291.699951171875 70.0
  167.086 18492.5 999.0
//