MassBank Record: HB002639

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Cyclizine; ESI-QTOF; MS2; CE: 50eV; R=15000; [M+H]+

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

ACCESSION: HB002639
RECORD_TITLE: Cyclizine; ESI-QTOF; MS2; CE: 50eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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$SPLASH: splash10-0gb9-0900000000-22c455ed5cecfc7d56b1
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  55.0568 10.899999618530273 1.0
  57.0722 22.600000381469727 2.0
  67.0561 17.899999618530273 2.0
  69.0717 5.099999904632568 1.0
  71.0871 7.099999904632568 1.0
  72.0823 5.900000095367432 1.0
  77.0399 4.699999809265137 1.0
  79.0554 10.899999618530273 1.0
  81.071 13.399999618530273 1.0
  95.0862 10.5 1.0
  99.0922 4.800000190734863 1.0
  102.0468 13.5 1.0
  115.0545 148.89999389648438 16.0
  125.0385 5.099999904632568 1.0
  126.0464 28.100000381469727 3.0
  127.0543 21.299999237060547 2.0
  128.0621 259.6000061035156 28.0
  139.0542 51.29999923706055 6.0
  141.0697 251.5 27.0
  151.0541 468.29998779296875 50.0
  152.0622 8361.599609375 901.0
  164.0618 134.89999389648438 15.0
  165.0702 9268.400390625 999.0
  166.0775 1585.300048828125 171.0
  167.0856 5857.2998046875 631.0
//