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MassBank Record: MSBNK-HBM4EU-HB000436

Cyclizine; LC-ESI-ITFT; MS2; CE: 105%; R=15000; [M+H]+

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

ACCESSION: MSBNK-HBM4EU-HB000436
RECORD_TITLE: Cyclizine; LC-ESI-ITFT; MS2; CE: 105%; 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: KEGG C06930
CH$LINK: PUBCHEM CID:6726
CH$LINK: INCHIKEY UVKZSORBKUEBAZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6470

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$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 105% (nominal)
AC$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 7.469 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 267.1858
MS$FOCUSED_ION: PRECURSOR_M/Z 267.1856
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 2.9.1

PK$SPLASH: splash10-0gb9-0900000000-9eb8367619672818e5b4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0384 C5H5+ 1 65.0386 -2.61
  115.0542 C9H7+ 1 115.0542 0.02
  128.062 C10H8+ 1 128.0621 -0.15
  139.0547 C11H7+ 1 139.0542 3.4
  141.0699 C11H9+ 1 141.0699 0.01
  150.0469 C12H6+ 1 150.0464 3.26
  151.0543 C12H7+ 1 151.0542 0.21
  152.062 C12H8+ 1 152.0621 -0.28
  155.0602 C10H7N2+ 1 155.0604 -1.11
  164.062 C13H8+ 1 164.0621 -0.52
  165.0699 C13H9+ 1 165.0699 0.13
  166.0775 C13H10+ 1 166.0777 -1.34
  167.0853 C13H11+ 1 167.0855 -1.14
  169.0646 C12H9O+ 1 169.0648 -1.06
  179.0604 C12H7N2+ 1 179.0604 0.03
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  65.0384 10012.1 3
  115.0542 79235 24
  128.062 290825 88
  139.0547 10397.6 3
  141.0699 278850 84
  150.0469 5766.1 1
  151.0543 102389.6 31
  152.062 3099003.2 941
  155.0602 8910.9 2
  164.062 19971.9 6
  165.0699 3289031.2 999
  166.0775 889815.4 270
  167.0853 597496.5 181
  169.0646 54121.6 16
  179.0604 76537.7 23
//

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