MassBank Record: HB000433

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Cyclizine; LC-ESI-ITFT; MS2; CE: 110%; R=15000; [M+H]+

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

ACCESSION: HB000433
RECORD_TITLE: Cyclizine; LC-ESI-ITFT; MS2; CE: 110%; R=15000; [M+H]+
DATE: 2018.09.08
AUTHORS: Tobias Schulze, Carolin Huber, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2018
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-benzhydryl-4-methylpiperazine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H22N2
CH$EXACT_MASS: 266.1783
CH$SMILES: CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3
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$LINK: CHEBI 3994
CH$LINK: CHEMSPIDER 6470
CH$LINK: INCHIKEY UVKZSORBKUEBAZ-UHFFFAOYSA-N
CH$LINK: KEGG C06930
CH$LINK: PUBCHEM CID:6726

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE: MS2
AC$MASS_SPECTROMETRY: ION_MODE: POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 110% (nominal)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.485 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 267.1856
MS$FOCUSED_ION: PRECURSOR_M/Z 267.1856
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1

PK$SPLASH: splash10-0gb9-0900000000-969c871443205221c75b
PK$ANNOTATION: 65.0384 C5H5+ 1 65.0386 -2.37
  70.0649 C4H8N+ 1 70.0651 -2.69
  91.054 C7H7+ 1 91.0542 -2.67
  115.0542 C9H7+ 1 115.0542 0.15
  128.0621 C10H8+ 1 128.0621 0.34
  139.0547 C11H7+ 1 139.0542 3.43
  141.0699 C11H9+ 1 141.0699 0.25
  151.0544 C12H7+ 1 151.0542 0.88
  152.0621 C12H8+ 1 152.0621 0.08
  155.0609 C10H7N2+ 1 155.0604 3.51
  164.0621 C13H8+ 1 164.0621 0.1
  165.0699 C13H9+ 1 165.0699 0.39
  166.0777 C13H10+ 1 166.0777 -0.15
  167.0854 C13H11+ 1 167.0855 -0.5
  169.0648 C12H9O+ 1 169.0648 -0.07
  179.0605 C12H7N2+ 1 179.0604 0.61
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  65.0384 48550.3984375 5.0
  70.0649 18063.30078125 2.0
  91.054 21184.19921875 2.0
  115.0542 327787.0 37.0
  128.0621 858784.0 99.0
  139.0547 37685.0 4.0
  141.0699 763987.0 88.0
  151.0544 270738.0 31.0
  152.0621 7680830.0 888.0
  155.0609 34577.3984375 4.0
  164.0621 81842.203125 9.0
  165.0699 8633080.0 999.0
  166.0777 2022860.0 234.0
  167.0854 950531.0 109.0
  169.0648 159448.0 18.0
  179.0605 211492.0 24.0
//